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250.js
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var sdf = ""
sdf = sdf + "576471\n PCMODEL v9.1 1.00000 0.00000\n\n 33 34 0 0 0 0 1 V2000\n 1.0160 6.5317 3.3208 C 0 0 0 0 0 0 \n 1.4722 5.1461 3.7621 C 0 0 0 0 0 0 \n 2.8453 5.0463 4.4828 C 0 0 0 0 0 0 \n 3.0910 6.2252 5.4304 C 0 0 0 0 0 0 \n 4.3165 5.9902 6.3072 C 0 0 0 0 0 0 \n 5.5286 5.5408 5.5334 C 0 0 0 0 0 0 \n 6.7858 5.6437 6.1539 C 0 0 0 0 0 0 \n 7.9423 5.2129 5.5070 C 0 0 0 0 0 0 \n 7.8573 4.6654 4.2334 C 0 0 0 0 0 0 \n 6.6145 4.5448 3.6121 C 0 0 0 0 0 0 \n 5.4299 4.9721 4.2497 C 0 0 0 0 0 0 \n 4.0835 4.8326 3.5259 C 0 0 0 0 0 0 \n 4.0842 5.7697 2.3092 C 0 0 0 0 0 0 \n 3.9708 3.4834 3.0149 O 0 0 0 0 0 0 \n 2.7251 3.8524 5.3045 O 0 0 0 0 0 0 \n 4.5746 2.9356 3.5495 H 0 0 0 0 0 0 \n 2.6849 3.1121 4.6685 H 0 0 0 0 0 0 \n 0.8168 7.1749 4.1837 H 0 0 0 0 0 0 \n 1.7428 7.0349 2.6814 H 0 0 0 0 0 0 \n 0.0804 6.4495 2.7575 H 0 0 0 0 0 0 \n 1.4622 4.4694 2.8986 H 0 0 0 0 0 0 \n 0.6931 4.7523 4.4301 H 0 0 0 0 0 0 \n 3.2257 7.1527 4.8607 H 0 0 0 0 0 0 \n 2.2281 6.3704 6.0924 H 0 0 0 0 0 0 \n 4.0922 5.2312 7.0670 H 0 0 0 0 0 0 \n 4.5429 6.9225 6.8394 H 0 0 0 0 0 0 \n 6.8663 6.0618 7.1556 H 0 0 0 0 0 0 \n 8.9067 5.3030 5.9995 H 0 0 0 0 0 0 \n 8.7562 4.3306 3.7226 H 0 0 0 0 0 0 \n 6.5726 4.1117 2.6136 H 0 0 0 0 0 0 \n 4.1321 6.8230 2.6034 H 0 0 0 0 0 0 \n 3.2042 5.6082 1.6786 H 0 0 0 0 0 0 \n 4.9367 5.5734 1.6479 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 1 0\n 2 21 1 0\n 2 22 1 0\n 3 4 1 0\n 3 12 1 0\n 3 15 1 0\n 4 5 1 0\n 4 23 1 0\n 4 24 1 0\n 5 6 1 0\n 5 25 1 0\n 5 26 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 27 1 0\n 8 9 2 0\n 8 28 1 0\n 9 10 1 0\n 9 29 1 0\n 10 11 2 0\n 10 30 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 1 0\n 13 31 1 0\n 13 32 1 0\n 13 33 1 0\n 14 16 1 0\n 15 17 1 0\nM END\n> <title>\n576471\n> <dipole moment>\n1.515355\n> <xLogP>\n4.106000\n> <Point Group>\nC1\n> <Moments of Inertia>\n73.7802668.3 180.7566538.3 208.3740398.3 \n> <thermodynamics dE, dH, S, dG, CP>\n255.8826608.3 256.4750988.3 112.1200268.3 223.0465098.3 59.1831748.3 \n\n$$$$\n1442545\n PCMODEL v9.1 1.00000 0.00000\n\n 43 46 0 0 0 0 1 V2000\n 14.0171 10.4285 9.8458 C 0 0 0 0 0 0 \n 13.0441 9.9252 10.7071 C 0 0 0 0 0 0 \n 11.6979 10.2247 10.4935 C 0 0 0 0 0 0 \n 11.3122 11.0313 9.4133 C 0 0 0 0 0 0 \n 12.3004 11.5305 8.5516 C 0 0 0 0 0 0 \n 13.6459 11.2313 8.7691 C 0 0 0 0 0 0 \n 9.8532 11.3340 9.1551 C 0 0 0 0 0 0 \n 9.2721 10.5219 8.0204 C 0 0 0 0 0 0 \n 8.9525 11.1737 6.8910 N 0 0 0 0 0 0 \n 8.4897 10.4577 5.8609 C 0 0 0 0 0 0 \n";
sdf = sdf + " 8.1483 11.1289 4.6932 C 0 0 0 0 0 0 \n 7.6669 10.4578 3.5664 C 0 0 0 0 0 0 \n 7.5218 9.0789 3.5977 C 0 0 0 0 0 0 \n 7.8574 8.3834 4.7571 C 0 0 0 0 0 0 \n 8.3442 9.0669 5.9053 C 0 0 0 0 0 0 \n 8.7165 8.4853 7.1272 C 0 0 0 0 0 0 \n 9.1383 9.1950 8.1966 N 0 0 0 0 0 0 \n 8.6337 6.7123 7.3906 S 0 0 0 0 0 0 \n 10.0982 6.4582 8.4552 C 0 0 0 0 0 0 \n 9.7077 6.3423 9.9216 C 0 0 0 0 0 0 \n 10.0091 5.3390 10.5636 O 0 0 0 0 0 0 \n 9.0619 7.4576 10.4015 N 0 0 0 0 0 0 \n 8.5973 7.5628 11.6784 C 0 0 0 0 0 0 \n 8.7153 6.7331 12.6816 N 0 0 0 0 0 0 \n 8.0797 7.2589 13.7882 C 0 0 0 0 0 0 \n 7.4899 8.4916 13.6047 C 0 0 0 0 0 0 \n 7.7378 9.0081 11.9876 S 0 0 0 0 0 0 \n 8.8634 8.2218 9.7634 H 0 0 0 0 0 0 \n 15.0649 10.1931 10.0133 H 0 0 0 0 0 0 \n 13.3335 9.2968 11.5461 H 0 0 0 0 0 0 \n 10.9567 9.8197 11.1781 H 0 0 0 0 0 0 \n 12.0253 12.1517 7.7010 H 0 0 0 0 0 0 \n 14.4047 11.6222 8.0961 H 0 0 0 0 0 0 \n 9.2609 11.1479 10.0582 H 0 0 0 0 0 0 \n 9.7436 12.4050 8.9422 H 0 0 0 0 0 0 \n 8.2614 12.2107 4.6561 H 0 0 0 0 0 0 \n 7.4091 11.0166 2.6702 H 0 0 0 0 0 0 \n 7.1492 8.5452 2.7269 H 0 0 0 0 0 0 \n 7.7347 7.3023 4.7628 H 0 0 0 0 0 0 \n 10.8565 7.2369 8.3274 H 0 0 0 0 0 0 \n 10.5537 5.5092 8.1528 H 0 0 0 0 0 0 \n 8.0775 6.6944 14.7127 H 0 0 0 0 0 0 \n 6.9432 9.0906 14.3183 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 29 1 0\n 2 3 1 0\n 2 30 1 0\n 3 4 2 0\n 3 31 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 32 1 0\n 6 33 1 0\n 7 8 1 0\n 7 34 1 0\n 7 35 1 0\n 8 9 2 0\n 8 17 1 0\n 9 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 36 1 0\n 12 13 2 0\n 12 37 1 0\n 13 14 1 0\n 13 38 1 0\n 14 15 2 0\n 14 39 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 40 1 0\n 19 41 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 22 28 1 0\n 23 24 2 0\n 23 27 1 0\n 24 25 1 0\n 25 26 2 0\n 25 42 1 0\n 26 27 1 0\n 26 43 1 0\nM END\n> <title>\n1442545\n> <dipole moment>\n6.559919\n> <xLogP>\n10.396999\n> <Point Group>\nC1\n> <Moments of Inertia>\n399.2974248.3 650.4136968.3 818.7147838.3 \n> <thermodynamics dE, dH, S, dG, CP>\n227.3138128.3 227.9062358.3 168.0612648.3 177.7987678.3 89.8930748.3 \n\n$$$$\n1602200\n PCMODEL v9.1 1.00000 0.00000\n\n 36 36 0 0 0 0 1 V2000\n 6.8524 2.8021 5.4833 C 0 0 0 0 0 0 \n 5.8128 3.8714 5.1996 C 0 0 0 0 0 0 \n";
sdf = sdf + " 6.4287 5.1482 5.3764 O 0 0 0 0 0 0 \n 5.5873 6.2273 5.4434 C 0 0 0 0 0 0 \n 6.0860 7.3723 6.0899 C 0 0 0 0 0 0 \n 5.2741 8.5209 6.1733 C 0 0 0 0 0 0 \n 3.9955 8.5240 5.6219 C 0 0 0 0 0 0 \n 3.5082 7.3951 4.9744 C 0 0 0 0 0 0 \n 4.3054 6.2514 4.8805 C 0 0 0 0 0 0 \n 2.9152 10.0675 5.7624 Br 0 0 0 0 0 0 \n 7.4548 7.3973 6.7267 C 0 0 0 0 0 0 \n 7.3627 7.2746 8.5462 S 0 0 0 0 0 0 \n 7.5504 5.4637 8.7492 C 0 0 0 0 0 0 \n 6.4923 4.8644 9.6776 C 0 0 0 0 0 0 \n 5.3018 4.4228 8.9454 N 0 0 0 0 0 0 \n 4.3259 5.2286 8.7755 C 0 0 0 0 0 0 \n 3.1964 4.7967 8.1729 N 0 0 0 0 0 0 \n 4.1940 6.5266 9.1229 N 0 0 0 0 0 0 \n 3.2195 3.7849 8.0991 H 0 0 0 0 0 0 \n 2.3683 5.0981 8.6717 H 0 0 0 0 0 0 \n 5.0921 6.9746 9.2919 H 0 0 0 0 0 0 \n 3.7060 7.0482 8.4026 H 0 0 0 0 0 0 \n 7.2162 2.8801 6.5127 H 0 0 0 0 0 0 \n 6.4333 1.8030 5.3346 H 0 0 0 0 0 0 \n 7.7208 2.9233 4.8275 H 0 0 0 0 0 0 \n 4.9702 3.7423 5.8885 H 0 0 0 0 0 0 \n 5.4693 3.7667 4.1645 H 0 0 0 0 0 0 \n 5.6489 9.4087 6.6791 H 0 0 0 0 0 0 \n 2.5139 7.3910 4.5359 H 0 0 0 0 0 0 \n 3.9007 5.3920 4.3560 H 0 0 0 0 0 0 \n 7.9276 8.3579 6.4888 H 0 0 0 0 0 0 \n 8.1284 6.6370 6.3190 H 0 0 0 0 0 0 \n 7.5534 4.9531 7.7840 H 0 0 0 0 0 0 \n 8.5382 5.3166 9.1987 H 0 0 0 0 0 0 \n 6.2498 5.5200 10.5232 H 0 0 0 0 0 0 \n 6.9198 3.9608 10.1298 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 23 1 0\n 1 24 1 0\n 1 25 1 0\n 2 3 1 0\n 2 26 1 0\n 2 27 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 11 1 0\n 6 7 2 0\n 6 28 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 8 29 1 0\n 9 30 1 0\n 11 12 1 0\n 11 31 1 0\n 11 32 1 0\n 12 13 1 0\n 13 14 1 0\n 13 33 1 0\n 13 34 1 0\n 14 15 1 0\n 14 35 1 0\n 14 36 1 0\n 15 16 2 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 17 20 1 0\n 18 21 1 0\n 18 22 1 0\nM END\n> <title>\n1602200\n> <dipole moment>\n2.480148\n> <xLogP>\n5.905000\n> <Point Group>\nC1\n> <Moments of Inertia>\n197.4716958.3 454.5951548.3 485.8741468.3 \n> <thermodynamics dE, dH, S, dG, CP>\n93.1754918.3 93.7679148.3 144.2913678.3 50.7474488.3 73.2691508.3 \n\n$$$$\n333445\n PCMODEL v9.1 1.00000 0.00000\n\n 45 44 0 0 0 0 1 V2000\n 6.5664 11.1372 8.5553 C 0 0 0 0 0 0 \n 6.6603 11.0376 7.0319 C 0 0 0 0 0 0 \n 6.7506 12.4441 6.4332 C 0 0 0 0 0 0 \n 7.8742 10.2011 6.5797 C 0 0 0 0 0 0 \n 7.7739 8.7008 6.9050 C 0 0 0 0 0 0 \n 9.1294 8.0504 6.5806 C 0 0 0 0 0 0 \n 10.1965 8.3325 7.1111 O 0 0 0 0 0 0 \n 9.0413 7.0536 5.6775 O 0 0 0 0 0 0 \n 6.6653 8.0931 6.1534 N 0 0 0 0 0 0 \n 5.9441 6.9588 6.3785 C 0 0 0 0 0 0 \n 5.2524 6.5443 5.4414 O 0 0 0 0 0 0 \n";
sdf = sdf + " 5.9075 6.2300 7.7437 C 0 0 0 0 0 0 \n 7.2366 5.6224 8.2045 C 0 0 0 0 0 0 \n 7.7458 4.5365 7.2407 C 0 0 0 0 0 0 \n 9.1791 4.0954 7.5527 C 0 0 0 0 0 0 \n 10.0849 5.2116 7.2716 N 0 0 0 0 0 0 \n 11.2910 5.1394 7.6952 C 0 0 0 0 0 0 \n 12.1226 6.1920 7.5407 N 0 0 0 0 0 0 \n 11.9270 4.1283 8.3239 N 0 0 0 0 0 0 \n 5.3271 7.1125 8.7773 N 0 0 0 0 0 0 \n 9.7382 6.4016 5.9516 H 0 0 0 0 0 0 \n 6.6492 8.3094 5.1628 H 0 0 0 0 0 0 \n 11.6019 7.0458 7.3178 H 0 0 0 0 0 0 \n 12.6821 6.3661 8.3674 H 0 0 0 0 0 0 \n 11.4608 3.2325 8.2533 H 0 0 0 0 0 0 \n 12.8978 4.0483 8.0420 H 0 0 0 0 0 0 \n 5.8476 7.9825 8.8242 H 0 0 0 0 0 0 \n 4.3870 7.3739 8.4740 H 0 0 0 0 0 0 \n 7.4788 11.5680 8.9819 H 0 0 0 0 0 0 \n 5.7246 11.7727 8.8508 H 0 0 0 0 0 0 \n 6.4083 10.1580 9.0137 H 0 0 0 0 0 0 \n 5.7387 10.5767 6.6569 H 0 0 0 0 0 0 \n 7.6575 12.9605 6.7658 H 0 0 0 0 0 0 \n 5.8872 13.0496 6.7287 H 0 0 0 0 0 0 \n 6.7666 12.4002 5.3390 H 0 0 0 0 0 0 \n 8.0035 10.3151 5.4943 H 0 0 0 0 0 0 \n 8.7826 10.6187 7.0345 H 0 0 0 0 0 0 \n 7.6097 8.5414 7.9708 H 0 0 0 0 0 0 \n 5.1974 5.4008 7.6237 H 0 0 0 0 0 0 \n 7.0981 5.1585 9.1907 H 0 0 0 0 0 0 \n 7.9936 6.3949 8.3480 H 0 0 0 0 0 0 \n 7.0837 3.6649 7.3107 H 0 0 0 0 0 0 \n 7.6955 4.8848 6.2037 H 0 0 0 0 0 0 \n 9.4359 3.2438 6.9124 H 0 0 0 0 0 0 \n 9.2415 3.7788 8.6006 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 1 0\n 2 4 1 0\n 2 32 1 0\n 3 33 1 0\n 3 34 1 0\n 3 35 1 0\n 4 5 1 0\n 4 36 1 0\n 4 37 1 0\n 5 6 1 0\n 5 9 1 0\n 5 38 1 0\n 6 7 2 0\n 6 8 1 0\n 8 21 1 0\n 9 10 1 0\n 9 22 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 20 1 0\n 12 39 1 0\n 13 14 1 0\n 13 40 1 0\n 13 41 1 0\n 14 15 1 0\n 14 42 1 0\n 14 43 1 0\n 15 16 1 0\n 15 44 1 0\n 15 45 1 0\n 16 17 2 0\n 17 18 1 0\n 17 19 1 0\n 18 23 1 0\n 18 24 1 0\n 19 25 1 0\n 19 26 1 0\n 20 27 1 0\n 20 28 1 0\nM END\n> <title>\n333445\n> <dipole moment>\n4.465965\n> <xLogP>\n2.946000\n> <Point Group>\nC1\n> <Moments of Inertia>\n182.3802958.3 390.4935918.3 491.0983288.3 \n> <thermodynamics dE, dH, S, dG, CP>\n151.1889958.3 151.7814188.3 152.8004008.3 106.2239848.3 86.1810538.3 \n\n$$$$\n799179\n PCMODEL v9.1 1.00000 0.00000\n\n 38 39 0 0 0 0 1 V2000\n 6.8633 11.8796 9.2513 C 0 0 0 0 0 0 \n 6.6660 10.4006 9.0972 C 0 0 0 0 0 0 \n 7.3452 9.5052 9.9307 C 0 0 0 0 0 0 \n";
sdf = sdf + " 7.1827 8.1270 9.7688 C 0 0 0 0 0 0 \n 6.3567 7.6247 8.7562 C 0 0 0 0 0 0 \n 5.6774 8.5169 7.9223 C 0 0 0 0 0 0 \n 5.8390 9.8963 8.0867 C 0 0 0 0 0 0 \n 6.2144 6.1531 8.6360 C 0 0 0 0 0 0 \n 6.4555 5.4256 9.5936 O 0 0 0 0 0 0 \n 5.7306 5.5464 7.3741 C 0 0 0 0 0 0 \n 6.2340 5.7478 6.1420 C 0 0 0 0 0 0 \n 5.5317 5.1013 4.9670 C 0 0 0 0 0 0 \n 7.3463 6.5174 5.8121 N 0 0 0 0 0 0 \n 8.6663 6.2959 6.4114 C 0 0 0 0 0 0 \n 9.6354 7.3201 5.8916 C 0 0 0 0 0 0 \n 10.7613 6.9447 5.1668 C 0 0 0 0 0 0 \n 11.6732 7.8138 4.6735 N 0 0 0 0 0 0 \n 11.4576 9.1240 4.9196 C 0 0 0 0 0 0 \n 10.3743 9.6046 5.6351 C 0 0 0 0 0 0 \n 9.4523 8.6864 6.1275 C 0 0 0 0 0 0 \n 7.4462 6.6141 4.8004 H 0 0 0 0 0 0 \n 5.9738 12.4291 8.9255 H 0 0 0 0 0 0 \n 7.7194 12.2071 8.6535 H 0 0 0 0 0 0 \n 7.0404 12.1417 10.2996 H 0 0 0 0 0 0 \n 8.0015 9.8728 10.7167 H 0 0 0 0 0 0 \n 7.7080 7.4449 10.4348 H 0 0 0 0 0 0 \n 5.0198 8.1613 7.1344 H 0 0 0 0 0 0 \n 5.3109 10.5745 7.4196 H 0 0 0 0 0 0 \n 4.9035 4.8607 7.5323 H 0 0 0 0 0 0 \n 4.6692 4.4990 5.2715 H 0 0 0 0 0 0 \n 6.2234 4.4439 4.4295 H 0 0 0 0 0 0 \n 5.1725 5.8693 4.2734 H 0 0 0 0 0 0 \n 8.6401 6.3628 7.5028 H 0 0 0 0 0 0 \n 9.0069 5.2843 6.1592 H 0 0 0 0 0 0 \n 10.9741 5.9009 4.9501 H 0 0 0 0 0 0 \n 12.2040 9.8004 4.5133 H 0 0 0 0 0 0 \n 10.2494 10.6676 5.8061 H 0 0 0 0 0 0 \n 8.5900 9.0339 6.6915 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 25 1 0\n 4 5 2 0\n 4 26 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 27 1 0\n 7 28 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 2 0\n 10 29 1 0\n 11 12 1 0\n 11 13 1 0\n 12 30 1 0\n 12 31 1 0\n 12 32 1 0\n 13 14 1 0\n 13 21 1 0\n 14 15 1 0\n 14 33 1 0\n 14 34 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 35 1 0\n 17 18 2 0\n 18 19 1 0\n 18 36 1 0\n 19 20 2 0\n 19 37 1 0\n 20 38 1 0\nM END\n> <title>\n799179\n> <dipole moment>\n4.157593\n> <xLogP>\n6.829000\n> <Point Group>\nC1\n> <Moments of Inertia>\n226.4335488.3 300.7373058.3 444.0244758.3 \n> <thermodynamics dE, dH, S, dG, CP>\n281.7926948.3 282.3851328.3 145.4735118.3 239.0122078.3 72.4772118.3 \n\n$$$$\n2162144\n PCMODEL v9.1 1.00000 0.00000\n\n 42 43 0 0 0 0 1 V2000\n 7.6507 9.8585 7.0001 C 0 0 0 0 0 0 \n 7.9069 10.0734 8.4920 C 0 0 0 0 0 0 \n 6.9427 9.2901 9.3894 C 0 0 0 0 0 0 \n 6.7066 7.9540 8.8356 N 0 0 0 0 0 0 \n 5.9978 8.0270 7.5409 C 0 0 0 0 0 0 \n 6.2488 9.3233 6.7568 C 0 0 0 0 0 0 \n 5.9955 7.0963 9.7972 C 0 0 0 0 0 0 \n";
sdf = sdf + " 5.9952 5.6020 9.4354 C 0 0 0 0 0 0 \n 7.3961 4.9875 9.4245 C 0 0 0 0 0 0 \n 8.1575 5.3551 8.2384 N 0 0 0 0 0 0 \n 8.2145 4.6825 7.0524 C 0 0 0 0 0 0 \n 7.4611 3.2268 6.7141 S 0 0 0 0 0 0 \n 8.9394 5.2560 6.0449 N 0 0 0 0 0 0 \n 9.8447 6.3314 6.0628 C 0 0 0 0 0 0 \n 9.9712 7.0907 4.8956 C 0 0 0 0 0 0 \n 10.8812 8.1485 4.8368 C 0 0 0 0 0 0 \n 11.6809 8.4417 5.9395 C 0 0 0 0 0 0 \n 11.5789 7.6703 7.0959 C 0 0 0 0 0 0 \n 10.6693 6.6113 7.1545 C 0 0 0 0 0 0 \n 8.3134 6.3574 8.1635 H 0 0 0 0 0 0 \n 8.8327 4.7823 5.1546 H 0 0 0 0 0 0 \n 8.3801 9.1410 6.6090 H 0 0 0 0 0 0 \n 7.8080 10.7942 6.4525 H 0 0 0 0 0 0 \n 8.9431 9.7903 8.7159 H 0 0 0 0 0 0 \n 7.8183 11.1401 8.7307 H 0 0 0 0 0 0 \n 5.9978 9.8372 9.5066 H 0 0 0 0 0 0 \n 7.3959 9.2253 10.3863 H 0 0 0 0 0 0 \n 6.3191 7.1799 6.9246 H 0 0 0 0 0 0 \n 4.9123 7.9289 7.6713 H 0 0 0 0 0 0 \n 6.0925 9.1448 5.6870 H 0 0 0 0 0 0 \n 5.5175 10.0830 7.0614 H 0 0 0 0 0 0 \n 6.4687 7.1878 10.7838 H 0 0 0 0 0 0 \n 4.9600 7.4383 9.9236 H 0 0 0 0 0 0 \n 5.4864 5.4343 8.4795 H 0 0 0 0 0 0 \n 5.4039 5.0817 10.1995 H 0 0 0 0 0 0 \n 7.9727 5.3297 10.2909 H 0 0 0 0 0 0 \n 7.3248 3.8980 9.4937 H 0 0 0 0 0 0 \n 9.3537 6.8765 4.0274 H 0 0 0 0 0 0 \n 10.9656 8.7422 3.9305 H 0 0 0 0 0 0 \n 12.3904 9.2639 5.8948 H 0 0 0 0 0 0 \n 12.2159 7.8834 7.9503 H 0 0 0 0 0 0 \n 10.6392 5.9974 8.0504 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 22 1 0\n 1 23 1 0\n 2 3 1 0\n 2 24 1 0\n 2 25 1 0\n 3 4 1 0\n 3 26 1 0\n 3 27 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 1 0\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 8 1 0\n 7 32 1 0\n 7 33 1 0\n 8 9 1 0\n 8 34 1 0\n 8 35 1 0\n 9 10 1 0\n 9 36 1 0\n 9 37 1 0\n 10 11 1 0\n 10 20 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 21 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 38 1 0\n 16 17 2 0\n 16 39 1 0\n 17 18 1 0\n 17 40 1 0\n 18 19 2 0\n 18 41 1 0\n 19 42 1 0\nM END\n> <title>\n2162144\n> <dipole moment>\n4.683499\n> <xLogP>\n4.534000\n> <Point Group>\nC1\n> <Moments of Inertia>\n242.1505288.3 256.8713078.3 410.3460698.3 \n> <thermodynamics dE, dH, S, dG, CP>\n207.7322088.3 208.3246318.3 140.9615948.3 166.2969368.3 72.4802028.3 \n\n$$$$\n2297172\n PCMODEL v9.1 1.00000 0.00000\n\n 50 51 0 0 0 0 1 V2000\n 8.5345 8.8806 5.1716 C 0 0 0 0 0 0 \n 9.9485 9.5045 5.1650 C 0 0 0 0 0 0 \n 9.9951 10.7125 6.1271 C 0 0 0 0 0 0 \n";
sdf = sdf + " 10.1533 10.0835 3.7399 C 0 0 0 0 0 0 \n 11.0123 8.4507 5.5666 C 0 0 0 0 0 0 \n 11.0008 7.8008 6.8289 C 0 0 0 0 0 0 \n 11.9660 6.8294 7.1381 C 0 0 0 0 0 0 \n 12.9725 6.5064 6.2302 C 0 0 0 0 0 0 \n 13.0128 7.1477 5.0028 C 0 0 0 0 0 0 \n 12.0495 8.1022 4.6720 C 0 0 0 0 0 0 \n 14.2535 6.7557 3.8759 Cl 0 0 0 0 0 0 \n 9.9897 8.1316 7.6900 O 0 0 0 0 0 0 \n 10.1617 7.9102 9.0948 C 0 0 0 0 0 0 \n 9.4398 6.6366 9.5355 C 0 0 0 0 0 0 \n 8.0281 6.8641 9.5171 O 0 0 0 0 0 0 \n 7.2924 5.6876 9.8647 C 0 0 0 0 0 0 \n 5.7832 5.9413 9.7010 C 0 0 0 0 0 0 \n 5.3092 5.8153 8.3131 N 0 0 0 0 0 0 \n 5.9053 6.8031 7.4072 C 0 0 0 0 0 0 \n 4.9602 6.8210 6.2117 C 0 0 0 0 0 0 \n 3.6653 6.1919 6.7109 C 0 0 0 0 0 0 \n 3.8653 6.0315 8.2077 C 0 0 0 0 0 0 \n 7.7883 9.5908 4.7958 H 0 0 0 0 0 0 \n 8.4939 7.9885 4.5357 H 0 0 0 0 0 0 \n 8.2033 8.5873 6.1710 H 0 0 0 0 0 0 \n 9.3169 11.5075 5.7946 H 0 0 0 0 0 0 \n 9.6954 10.4572 7.1471 H 0 0 0 0 0 0 \n 11.0050 11.1364 6.1771 H 0 0 0 0 0 0 \n 9.3771 10.8192 3.4956 H 0 0 0 0 0 0 \n 11.1176 10.5969 3.6462 H 0 0 0 0 0 0 \n 10.1019 9.3009 2.9738 H 0 0 0 0 0 0 \n 11.9501 6.2893 8.0787 H 0 0 0 0 0 0 \n 13.7120 5.7525 6.4848 H 0 0 0 0 0 0 \n 12.1287 8.5654 3.6930 H 0 0 0 0 0 0 \n 11.2178 7.9019 9.3857 H 0 0 0 0 0 0 \n 9.7068 8.7731 9.5949 H 0 0 0 0 0 0 \n 9.7389 6.3809 10.5577 H 0 0 0 0 0 0 \n 9.6775 5.8051 8.8640 H 0 0 0 0 0 0 \n 7.6091 4.8381 9.2476 H 0 0 0 0 0 0 \n 7.5029 5.4505 10.9140 H 0 0 0 0 0 0 \n 5.5306 6.9286 10.1084 H 0 0 0 0 0 0 \n 5.2578 5.1878 10.3004 H 0 0 0 0 0 0 \n 5.9379 7.8026 7.8593 H 0 0 0 0 0 0 \n 6.9173 6.5227 7.0990 H 0 0 0 0 0 0 \n 5.3647 6.2383 5.3765 H 0 0 0 0 0 0 \n 4.7960 7.8446 5.8586 H 0 0 0 0 0 0 \n 2.7922 6.8090 6.4776 H 0 0 0 0 0 0 \n 3.5227 5.2138 6.2356 H 0 0 0 0 0 0 \n 3.5506 6.9455 8.7274 H 0 0 0 0 0 0 \n 3.2904 5.1878 8.6021 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 23 1 0\n 1 24 1 0\n 1 25 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 26 1 0\n 3 27 1 0\n 3 28 1 0\n 4 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 12 1 0\n 7 8 2 0\n 7 32 1 0\n 8 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 11 1 0\n 10 34 1 0\n 12 13 1 0\n 13 14 1 0\n 13 35 1 0\n 13 36 1 0\n 14 15 1 0\n 14 37 1 0\n 14 38 1 0\n 15 16 1 0\n 16 17 1 0\n 16 39 1 0\n 16 40 1 0\n 17 18 1 0\n 17 41 1 0\n 17 42 1 0\n 18 19 1 0\n 18 22 1 0\n 19 20 1 0\n 19 43 1 0\n 19 44 1 0\n 20 21 1 0\n 20 45 1 0\n 20 46 1 0\n 21 22 1 0\n 21 47 1 0\n 21 48 1 0\n 22 49 1 0\n 22 50 1 0\nM END\n> <title>\n";
sdf = sdf + "2297172\n> <dipole moment>\n3.371961\n> <xLogP>\n5.751000\n> <Point Group>\nC1\n> <Moments of Inertia>\n216.9070438.3 722.8463758.3 800.8507088.3 \n> <thermodynamics dE, dH, S, dG, CP>\n367.6215218.3 368.2139598.3 168.9241188.3 317.8492438.3 89.3778008.3 \n\n$$$$\n1995096\n PCMODEL v9.1 1.00000 0.00000\n\n 32 34 0 0 0 0 1 V2000\n 8.1206 6.4614 9.4702 C 0 0 0 0 0 0 \n 6.9838 6.0136 10.1490 C 0 0 0 0 0 0 \n 5.7213 6.2287 9.6031 C 0 0 0 0 0 0 \n 5.5850 6.8847 8.3827 C 0 0 0 0 0 0 \n 6.7214 7.3326 7.7039 C 0 0 0 0 0 0 \n 8.0066 7.1336 8.2414 C 0 0 0 0 0 0 \n 9.2588 7.6008 7.5225 C 0 0 0 0 0 0 \n 9.2133 9.0148 7.0668 C 0 0 0 0 0 0 \n 9.6035 9.0565 5.7875 C 0 0 0 0 0 0 \n 9.9777 7.8097 5.3103 N 0 0 0 0 0 0 \n 9.4965 6.8556 6.2577 N 0 0 0 0 0 0 \n 9.7225 10.2644 4.9493 C 0 0 0 0 0 0 \n 10.9539 10.4989 4.3145 C 0 0 0 0 0 0 \n 11.1418 11.6325 3.5240 C 0 0 0 0 0 0 \n 10.1139 12.5517 3.3474 C 0 0 0 0 0 0 \n 8.8838 12.3290 3.9642 C 0 0 0 0 0 0 \n 8.6799 11.1891 4.7577 C 0 0 0 0 0 0 \n 7.4374 11.0056 5.3110 O 0 0 0 0 0 0 \n 7.6250 13.4860 3.7113 Cl 0 0 0 0 0 0 \n 12.6618 11.8974 2.7627 Cl 0 0 0 0 0 0 \n 4.3218 5.6787 10.4385 Cl 0 0 0 0 0 0 \n 9.8150 7.6500 4.3141 H 0 0 0 0 0 0 \n 8.6070 6.4612 5.9456 H 0 0 0 0 0 0 \n 7.3891 10.1262 5.7170 H 0 0 0 0 0 0 \n 9.1003 6.2788 9.9089 H 0 0 0 0 0 0 \n 7.0913 5.4975 11.0996 H 0 0 0 0 0 0 \n 4.5997 7.0493 7.9545 H 0 0 0 0 0 0 \n 6.5934 7.8362 6.7486 H 0 0 0 0 0 0 \n 10.1325 7.4744 8.1748 H 0 0 0 0 0 0 \n 8.9411 9.8551 7.6868 H 0 0 0 0 0 0 \n 11.7776 9.7995 4.4529 H 0 0 0 0 0 0 \n 10.2671 13.4345 2.7327 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 25 1 0\n 2 3 1 0\n 2 26 1 0\n 3 4 2 0\n 3 21 1 0\n 4 5 1 0\n 4 27 1 0\n 5 6 2 0\n 5 28 1 0\n 6 7 1 0\n 7 8 1 0\n 7 11 1 0\n 7 29 1 0\n 8 9 2 0\n 8 30 1 0\n 9 10 1 0\n 9 12 1 0\n 10 11 1 0\n 10 22 1 0\n 11 23 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 31 1 0\n 14 15 2 0\n 14 20 1 0\n 15 16 1 0\n 15 32 1 0\n 16 17 2 0\n 16 19 1 0\n 17 18 1 0\n 18 24 1 0\nM END\n> <title>\n1995096\n> <dipole moment>\n1.823319\n> <xLogP>\n6.549000\n> <Point Group>\nC1\n> <Moments of Inertia>\n164.7309888.3 943.7711798.3 1083.0413828.3 \n> <thermodynamics dE, dH, S, dG, CP>\n228.4906628.3 229.0830848.3 144.7583168.3 185.9233868.3 71.6199658.3 \n\n$$$$\n1039230\n PCMODEL v9.1 1.00000 0.00000\n";
sdf = sdf + "\n 49 50 0 0 0 0 1 V2000\n 7.7609 10.5858 7.5935 C 0 0 0 0 0 0 \n 9.1729 10.4270 7.1093 C 0 0 0 0 0 0 \n 9.8588 9.2170 7.0996 C 0 0 0 0 0 0 \n 11.4544 9.3820 6.5248 S 0 0 0 0 0 0 \n 11.2940 11.0628 6.3725 C 0 0 0 0 0 0 \n 10.0021 11.5137 6.5820 C 0 0 0 0 0 0 \n 9.5711 12.8811 6.2655 C 0 0 0 0 0 0 \n 10.1923 13.6281 5.5192 O 0 0 0 0 0 0 \n 8.4192 13.2409 6.8997 O 0 0 0 0 0 0 \n 7.9998 14.5819 6.6424 C 0 0 0 0 0 0 \n 12.4792 11.6612 6.0182 N 0 0 0 0 0 0 \n 13.0716 12.7508 6.5994 C 0 0 0 0 0 0 \n 14.1722 13.1088 6.1613 O 0 0 0 0 0 0 \n 12.4876 13.4335 7.8288 C 0 0 0 0 0 0 \n 12.6215 12.5945 9.0797 C 0 0 0 0 0 0 \n 11.4850 12.1011 9.7361 C 0 0 0 0 0 0 \n 11.6122 11.2467 10.8327 C 0 0 0 0 0 0 \n 12.8795 10.9643 11.3500 C 0 0 0 0 0 0 \n 14.0173 11.4557 10.7109 C 0 0 0 0 0 0 \n 13.8899 12.2651 9.5801 C 0 0 0 0 0 0 \n 13.0739 10.1743 12.4520 O 0 0 0 0 0 0 \n 12.7166 10.8831 13.6397 C 0 0 0 0 0 0 \n 10.4427 10.7457 11.3422 O 0 0 0 0 0 0 \n 10.4316 9.3151 11.3284 C 0 0 0 0 0 0 \n 9.4228 7.8951 7.5157 C 0 0 0 0 0 0 \n 9.9531 7.2372 8.4033 O 0 0 0 0 0 0 \n 8.2903 7.4483 6.8894 O 0 0 0 0 0 0 \n 8.0910 7.7221 5.4948 C 0 0 0 0 0 0 \n 13.1583 11.0853 5.5341 H 0 0 0 0 0 0 \n 7.7195 11.3143 8.4096 H 0 0 0 0 0 0 \n 7.3485 9.6517 7.9850 H 0 0 0 0 0 0 \n 7.1120 10.9200 6.7779 H 0 0 0 0 0 0 \n 7.0852 14.7649 7.2131 H 0 0 0 0 0 0 \n 7.7782 14.7167 5.5793 H 0 0 0 0 0 0 \n 8.7629 15.2927 6.9749 H 0 0 0 0 0 0 \n 13.0377 14.3713 7.9836 H 0 0 0 0 0 0 \n 11.4573 13.7430 7.6677 H 0 0 0 0 0 0 \n 10.4881 12.3436 9.3796 H 0 0 0 0 0 0 \n 15.0036 11.2076 11.0932 H 0 0 0 0 0 0 \n 14.7890 12.6331 9.0874 H 0 0 0 0 0 0 \n 12.9697 10.2483 14.4942 H 0 0 0 0 0 0 \n 11.6421 11.0875 13.6823 H 0 0 0 0 0 0 \n 13.2857 11.8153 13.7303 H 0 0 0 0 0 0 \n 9.3924 8.9934 11.2104 H 0 0 0 0 0 0 \n 10.7962 8.9255 12.2831 H 0 0 0 0 0 0 \n 11.0089 8.8948 10.4968 H 0 0 0 0 0 0 \n 7.5392 6.8794 5.0684 H 0 0 0 0 0 0 \n 9.0382 7.8129 4.9552 H 0 0 0 0 0 0 \n 7.4842 8.6231 5.3763 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 25 1 0\n 4 5 1 0\n 5 6 2 0\n 5 11 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 10 33 1 0\n 10 34 1 0\n 10 35 1 0\n 11 12 1 0\n 11 29 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 36 1 0\n 14 37 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 38 1 0\n 17 18 2 0\n 17 23 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 39 1 0\n 20 40 1 0\n 21 22 1 0\n 22 41 1 0\n 22 42 1 0\n 22 43 1 0\n 23 24 1 0\n 24 44 1 0\n 24 45 1 0\n 24 46 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 28 47 1 0\n 28 48 1 0\n";
sdf = sdf + " 28 49 1 0\nM END\n> <title>\n1039230\n> <dipole moment>\n6.250652\n> <xLogP>\n3.290000\n> <Point Group>\nCs\n> <Moments of Inertia>\n439.6628118.3 571.8312388.3 746.7941898.3 \n> <thermodynamics dE, dH, S, dG, CP>\n339.6951608.3 340.2875678.3 183.8902748.3 285.4606938.3 106.3988048.3 \n\n$$$$\n2210844\n PCMODEL v9.1 1.00000 0.00000\n\n 45 46 0 0 0 0 1 V2000\n 14.3742 12.5093 9.5788 C 0 0 0 0 0 0 \n 14.0135 11.2803 10.4157 C 0 0 0 0 0 0 \n 13.2715 10.2400 9.5833 C 0 0 0 0 0 0 \n 11.9305 10.3961 9.1759 C 0 0 0 0 0 0 \n 11.3189 9.3925 8.4177 C 0 0 0 0 0 0 \n 12.0261 8.2432 8.0454 C 0 0 0 0 0 0 \n 13.3534 8.0817 8.4293 C 0 0 0 0 0 0 \n 13.9649 9.0768 9.1951 C 0 0 0 0 0 0 \n 14.1550 7.0155 8.1300 O 0 0 0 0 0 0 \n 13.5814 5.9795 7.3426 C 0 0 0 0 0 0 \n 11.2995 11.5430 9.5867 O 0 0 0 0 0 0 \n 10.0006 11.8011 9.0672 C 0 0 0 0 0 0 \n 13.2196 11.6497 11.5862 N 0 0 0 0 0 0 \n 13.6343 12.0414 12.8219 C 0 0 0 0 0 0 \n 15.2197 12.2430 13.3074 S 0 0 0 0 0 0 \n 12.6482 12.3084 13.7361 N 0 0 0 0 0 0 \n 11.2807 11.9841 13.6920 C 0 0 0 0 0 0 \n 10.3740 12.8763 14.2651 C 0 0 0 0 0 0 \n 9.0085 12.5887 14.2599 C 0 0 0 0 0 0 \n 8.5468 11.3964 13.7011 C 0 0 0 0 0 0 \n 9.4488 10.4703 13.1563 C 0 0 0 0 0 0 \n 10.8192 10.7761 13.1587 C 0 0 0 0 0 0 \n 8.9564 9.1811 12.5482 C 0 0 0 0 0 0 \n 7.8072 8.7267 13.1240 F 0 0 0 0 0 0 \n 9.8488 8.1582 12.6488 F 0 0 0 0 0 0 \n 8.6779 9.3092 11.2206 F 0 0 0 0 0 0 \n 12.2563 11.8638 11.3575 H 0 0 0 0 0 0 \n 12.9827 12.7413 14.5906 H 0 0 0 0 0 0 \n 14.9687 13.2209 10.1612 H 0 0 0 0 0 0 \n 14.9586 12.2258 8.6967 H 0 0 0 0 0 0 \n 13.4831 13.0439 9.2323 H 0 0 0 0 0 0 \n 14.9465 10.8347 10.7793 H 0 0 0 0 0 0 \n 10.2826 9.4657 8.1032 H 0 0 0 0 0 0 \n 11.5050 7.4940 7.4588 H 0 0 0 0 0 0 \n 15.0023 8.9362 9.4949 H 0 0 0 0 0 0 \n 14.3481 5.2145 7.1863 H 0 0 0 0 0 0 \n 12.7415 5.5078 7.8631 H 0 0 0 0 0 0 \n 13.2781 6.3525 6.3586 H 0 0 0 0 0 0 \n 9.6850 12.7825 9.4342 H 0 0 0 0 0 0 \n 10.0114 11.8417 7.9730 H 0 0 0 0 0 0 \n 9.2783 11.0639 9.4301 H 0 0 0 0 0 0 \n 10.7181 13.8109 14.7012 H 0 0 0 0 0 0 \n 8.3042 13.2956 14.6922 H 0 0 0 0 0 0 \n 7.4781 11.1851 13.7035 H 0 0 0 0 0 0 \n 11.5252 10.0504 12.7559 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 1 0\n 2 13 1 0\n 2 32 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 11 1 0\n 5 6 2 0\n 5 33 1 0\n 6 7 1 0\n 6 34 1 0\n 7 8 2 0\n 7 9 1 0\n 8 35 1 0\n 9 10 1 0\n 10 36 1 0\n 10 37 1 0\n 10 38 1 0\n 11 12 1 0\n 12 39 1 0\n 12 40 1 0\n 12 41 1 0\n 13 14 1 0\n 13 27 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 28 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n";
sdf = sdf + " 18 42 1 0\n 19 20 2 0\n 19 43 1 0\n 20 21 1 0\n 20 44 1 0\n 21 22 2 0\n 21 23 1 0\n 22 45 1 0\n 23 24 1 0\n 23 25 1 0\n 23 26 1 0\nM END\n> <title>\n2210844\n> <dipole moment>\n6.112848\n> <xLogP>\n4.373000\n> <Point Group>\nC1\n> <Moments of Inertia>\n399.0588388.3 558.0750128.3 790.5749518.3 \n> <thermodynamics dE, dH, S, dG, CP>\n240.3924568.3 240.9848798.3 176.0121468.3 188.5068668.3 95.2282948.3 \n\n$$$$\n2051884\n PCMODEL v9.1 1.00000 0.00000\n\n 41 42 0 0 0 0 1 V2000\n 11.2221 5.2242 4.6565 C 0 0 0 0 0 0 \n 9.9203 5.7211 4.3708 O 0 0 0 0 0 0 \n 9.6013 6.9520 4.8724 C 0 0 0 0 0 0 \n 8.3132 7.3931 4.5571 C 0 0 0 0 0 0 \n 7.8518 8.6393 4.9967 C 0 0 0 0 0 0 \n 8.6665 9.4289 5.8070 C 0 0 0 0 0 0 \n 9.9672 8.9991 6.1085 C 0 0 0 0 0 0 \n 10.4312 7.7640 5.6434 C 0 0 0 0 0 0 \n 8.1396 11.0206 6.4041 S 0 0 0 0 0 0 \n 7.2639 11.6257 5.4237 O 0 0 0 0 0 0 \n 9.3299 11.7246 6.8421 O 0 0 0 0 0 0 \n 7.2426 10.6613 7.7923 N 0 0 0 0 0 0 \n 7.9769 10.1882 8.9978 C 0 0 0 0 0 0 \n 7.3336 8.9513 9.6414 C 0 0 0 0 0 0 \n 5.8989 9.1340 9.9323 N 0 0 0 0 0 0 \n 5.1711 9.9795 8.9667 C 0 0 0 0 0 0 \n 5.8877 10.0846 7.6132 C 0 0 0 0 0 0 \n 5.2561 8.4422 10.9408 C 0 0 0 0 0 0 \n 5.8740 7.1884 11.8516 S 0 0 0 0 0 0 \n 3.9754 8.8249 11.1922 N 0 0 0 0 0 0 \n 6.5700 9.0098 4.6973 O 0 0 0 0 0 0 \n 6.4363 9.3270 3.3092 C 0 0 0 0 0 0 \n 3.7353 9.7993 11.0763 H 0 0 0 0 0 0 \n 3.5462 8.3823 11.9974 H 0 0 0 0 0 0 \n 11.3088 4.2335 4.2000 H 0 0 0 0 0 0 \n 11.9925 5.8645 4.2145 H 0 0 0 0 0 0 \n 11.3738 5.1082 5.7347 H 0 0 0 0 0 0 \n 7.6627 6.7486 3.9706 H 0 0 0 0 0 0 \n 10.6327 9.6207 6.7052 H 0 0 0 0 0 0 \n 11.4429 7.4680 5.9026 H 0 0 0 0 0 0 \n 9.0218 9.9596 8.7687 H 0 0 0 0 0 0 \n 7.9777 11.0153 9.7179 H 0 0 0 0 0 0 \n 7.8792 8.7101 10.5588 H 0 0 0 0 0 0 \n 7.4162 8.0902 8.9666 H 0 0 0 0 0 0 \n 4.1636 9.5793 8.8107 H 0 0 0 0 0 0 \n 5.0777 10.9720 9.4238 H 0 0 0 0 0 0 \n 5.9591 9.0854 7.1741 H 0 0 0 0 0 0 \n 5.2965 10.7247 6.9508 H 0 0 0 0 0 0 \n 5.4909 9.8618 3.1779 H 0 0 0 0 0 0 \n 6.3955 8.4138 2.7068 H 0 0 0 0 0 0 \n 7.2466 9.9779 2.9609 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 28 1 0\n 5 6 2 0\n 5 21 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 29 1 0\n 8 30 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 1 0\n 12 17 1 0\n 13 14 1 0\n 13 31 1 0\n 13 32 1 0\n 14 15 1 0\n 14 33 1 0\n 14 34 1 0\n 15 16 1 0\n 15 18 1 0\n";
sdf = sdf + " 16 17 1 0\n 16 35 1 0\n 16 36 1 0\n 17 37 1 0\n 17 38 1 0\n 18 19 2 0\n 18 20 1 0\n 20 23 1 0\n 20 24 1 0\n 21 22 1 0\n 22 39 1 0\n 22 40 1 0\n 22 41 1 0\nM END\n> <title>\n2051884\n> <dipole moment>\n1.881852\n> <xLogP>\n1.086000\n> <Point Group>\nC1\n> <Moments of Inertia>\n266.0846568.3 575.9343268.3 686.7749028.3 \n> <thermodynamics dE, dH, S, dG, CP>\n187.8356328.3 188.4280558.3 157.3002328.3 141.5289928.3 84.1695638.3 \n\n$$$$\n23287\n PCMODEL v9.1 1.00000 0.00000\n\n 42 45 0 0 0 0 1 V2000\n 7.7620 9.2650 5.3877 C 0 0 0 0 0 0 \n 8.3517 7.9137 5.0532 C 0 0 0 0 0 0 \n 9.0578 8.8407 6.0418 C 0 0 0 0 0 0 \n 9.2316 8.7130 7.5552 C 0 0 0 0 0 0 \n 7.9380 8.3745 8.3159 C 0 0 0 0 0 0 \n 7.0286 9.3891 8.6789 C 0 0 0 0 0 0 \n 5.8475 9.1002 9.3679 C 0 0 0 0 0 0 \n 5.5483 7.7871 9.7158 C 0 0 0 0 0 0 \n 6.4314 6.7665 9.3793 C 0 0 0 0 0 0 \n 7.6130 7.0579 8.6907 C 0 0 0 0 0 0 \n 10.4404 7.8260 7.9347 C 0 0 0 0 0 0 \n 11.2577 7.1804 6.9909 C 0 0 0 0 0 0 \n 12.3545 6.4093 7.3897 C 0 0 0 0 0 0 \n 12.6660 6.2768 8.7396 C 0 0 0 0 0 0 \n 11.8863 6.9201 9.6943 C 0 0 0 0 0 0 \n 10.7918 7.6902 9.2963 C 0 0 0 0 0 0 \n 9.6095 10.0456 7.9748 O 0 0 0 0 0 0 \n 7.6558 6.6281 5.4265 C 0 0 0 0 0 0 \n 6.2646 6.5300 5.5589 C 0 0 0 0 0 0 \n 5.6860 5.3097 5.8788 C 0 0 0 0 0 0 \n 6.3838 4.1704 6.0570 N 0 0 0 0 0 0 \n 7.7185 4.2613 5.9022 C 0 0 0 0 0 0 \n 8.3812 5.4397 5.5872 C 0 0 0 0 0 0 \n 10.5779 10.0637 8.0435 H 0 0 0 0 0 0 \n 6.8549 9.3186 5.9740 H 0 0 0 0 0 0 \n 7.8153 10.0429 4.6327 H 0 0 0 0 0 0 \n 8.8201 7.8654 4.0684 H 0 0 0 0 0 0 \n 9.9373 9.3460 5.6389 H 0 0 0 0 0 0 \n 7.2410 10.4249 8.4181 H 0 0 0 0 0 0 \n 5.1652 9.9034 9.6324 H 0 0 0 0 0 0 \n 4.6306 7.5590 10.2505 H 0 0 0 0 0 0 \n 6.2036 5.7371 9.6447 H 0 0 0 0 0 0 \n 8.2762 6.2316 8.4448 H 0 0 0 0 0 0 \n 11.0639 7.2643 5.9253 H 0 0 0 0 0 0 \n 12.9697 5.9140 6.6422 H 0 0 0 0 0 0 \n 13.5187 5.6772 9.0468 H 0 0 0 0 0 0 \n 12.1271 6.8254 10.7501 H 0 0 0 0 0 0 \n 10.1981 8.1900 10.0622 H 0 0 0 0 0 0 \n 5.6281 7.3979 5.4264 H 0 0 0 0 0 0 \n 4.6107 5.2201 6.0020 H 0 0 0 0 0 0 \n 8.2655 3.3332 6.0393 H 0 0 0 0 0 0 \n 9.4583 5.4250 5.4670 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 3 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 18 1 0\n 2 27 1 0\n 3 4 1 0\n 3 28 1 0\n 4 5 1 0\n 4 11 1 0\n 4 17 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 29 1 0\n 7 8 2 0\n 7 30 1 0\n 8 9 1 0\n 8 31 1 0\n 9 10 2 0\n 9 32 1 0\n 10 33 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n";
sdf = sdf + " 12 34 1 0\n 13 14 2 0\n 13 35 1 0\n 14 15 1 0\n 14 36 1 0\n 15 16 2 0\n 15 37 1 0\n 16 38 1 0\n 17 24 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 39 1 0\n 20 21 2 0\n 20 40 1 0\n 21 22 1 0\n 22 23 2 0\n 22 41 1 0\n 23 42 1 0\nM END\n> <title>\n23287\n> <MMFF energy>\n83.305982\n> <dipole moment>\n3.097061\n> <xLogP>\n8.443001\n> <Point Group>\nC1\n> <Moments of Inertia>\n246.9672248.3 335.0673838.3 403.4670418.3 \n> <thermodynamics dE, dH, S, dG, CP>\n309.6784368.3 310.2708748.3 140.3848888.3 268.4151318.3 78.4952858.3 \n\n$$$$\n984711\n PCMODEL v9.1 1.00000 0.00000\n\n 44 47 0 0 0 0 1 V2000\n 12.3626 6.1081 -0.0249 C 0 0 0 0 0 0 \n 12.0592 6.2574 1.3620 O 0 0 0 0 0 0 \n 12.2217 7.5319 1.8300 C 0 0 0 0 0 0 \n 12.6042 8.4730 1.1448 O 0 0 0 0 0 0 \n 11.8712 7.5827 3.2305 C 0 0 0 0 0 0 \n 11.4330 6.6196 4.1226 C 0 0 0 0 0 0 \n 11.2398 7.2663 5.3665 C 0 0 0 0 0 0 \n 11.5680 8.5917 5.1731 C 0 0 0 0 0 0 \n 11.9574 8.7867 3.8802 O 0 0 0 0 0 0 \n 11.5912 9.7955 6.0464 C 0 0 0 0 0 0 \n 10.8621 9.4773 7.2329 O 0 0 0 0 0 0 \n 10.7341 10.4677 8.1652 C 0 0 0 0 0 0 \n 11.2697 11.7472 8.0858 C 0 0 0 0 0 0 \n 11.0448 12.6547 9.1300 C 0 0 0 0 0 0 \n 10.2979 12.3422 10.2750 C 0 0 0 0 0 0 \n 9.7721 11.0393 10.3277 C 0 0 0 0 0 0 \n 9.9871 10.1198 9.2904 C 0 0 0 0 0 0 \n 10.1082 13.2567 11.2591 C 0 0 0 0 0 0 \n 10.6584 14.4751 11.0970 C 0 0 0 0 0 0 \n 11.4526 14.8844 9.9313 C 0 0 0 0 0 0 \n 11.9256 16.0107 9.8480 O 0 0 0 0 0 0 \n 11.6258 13.9260 8.9557 O 0 0 0 0 0 0 \n 9.3354 12.9862 12.4951 C 0 0 0 0 0 0 \n 9.9851 12.5130 13.6428 C 0 0 0 0 0 0 \n 9.2588 12.2676 14.8090 C 0 0 0 0 0 0 \n 7.8840 12.4987 14.8369 C 0 0 0 0 0 0 \n 7.2324 12.9782 13.7010 C 0 0 0 0 0 0 \n 7.9553 13.2251 12.5327 C 0 0 0 0 0 0 \n 13.4104 6.3580 -0.2189 H 0 0 0 0 0 0 \n 12.2011 5.0612 -0.2963 H 0 0 0 0 0 0 \n 11.6960 6.7286 -0.6321 H 0 0 0 0 0 0 \n 11.2699 5.5749 3.8948 H 0 0 0 0 0 0 \n 10.8978 6.8279 6.2942 H 0 0 0 0 0 0 \n 11.1153 10.6313 5.5201 H 0 0 0 0 0 0 \n 12.6315 10.0387 6.2916 H 0 0 0 0 0 0 \n 11.8615 12.0774 7.2391 H 0 0 0 0 0 0 \n 9.1796 10.7034 11.1776 H 0 0 0 0 0 0 \n 9.5622 9.1210 9.3671 H 0 0 0 0 0 0 \n 10.5428 15.2508 11.8475 H 0 0 0 0 0 0 \n 11.0573 12.3295 13.6335 H 0 0 0 0 0 0 \n 9.7655 11.8971 15.6966 H 0 0 0 0 0 0 \n 7.3198 12.3073 15.7464 H 0 0 0 0 0 0 \n 6.1610 13.1607 13.7256 H 0 0 0 0 0 0 \n 7.4362 13.5994 11.6532 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 5 9 1 0\n 6 7 1 0\n 6 32 1 0\n 7 8 2 0\n 7 33 1 0\n 8 9 1 0\n 8 10 1 0\n 10 11 1 0\n";
sdf = sdf + " 10 34 1 0\n 10 35 1 0\n 11 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 36 1 0\n 14 15 2 0\n 14 22 1 0\n 15 16 1 0\n 15 18 1 0\n 16 17 2 0\n 16 37 1 0\n 17 38 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 39 1 0\n 20 21 2 0\n 20 22 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 40 1 0\n 25 26 2 0\n 25 41 1 0\n 26 27 1 0\n 26 42 1 0\n 27 28 2 0\n 27 43 1 0\n 28 44 1 0\nM END\n> <title>\n984711\n> <dipole moment>\n6.561982\n> <xLogP>\n6.077000\n> <Point Group>\nC1\n> <Moments of Inertia>\n177.0854808.3 1626.6643078.3 1767.5916758.3 \n> <thermodynamics dE, dH, S, dG, CP>\n305.1905828.3 305.7829908.3 177.3457348.3 252.9073648.3 91.1570518.3 \n\n$$$$\n414528\n PCMODEL v9.1 1.00000 0.00000\n\n 28 28 0 0 0 0 1 V2000\n 4.0795 1.7869 7.1872 C 0 0 0 0 0 0 \n 4.0001 3.1618 6.5936 C 0 0 0 0 0 0 \n 5.1684 3.8924 6.3523 C 0 0 0 0 0 0 \n 5.1095 5.1713 5.7741 C 0 0 0 0 0 0 \n 3.8739 5.7585 5.4675 C 0 0 0 0 0 0 \n 2.7093 5.0037 5.6846 C 0 0 0 0 0 0 \n 2.7714 3.7206 6.2358 C 0 0 0 0 0 0 \n 3.7304 7.1465 4.9149 C 0 0 0 0 0 0 \n 6.4149 5.8256 5.5279 C 0 0 0 0 0 0 \n 7.1935 5.9549 6.4699 O 0 0 0 0 0 0 \n 6.7716 6.2737 4.1263 C 0 0 0 0 0 0 \n 6.6878 5.1287 3.1238 C 0 0 0 0 0 0 \n 7.0966 5.5771 1.7948 N 0 0 0 0 0 0 \n 8.0702 5.8813 1.8186 H 0 0 0 0 0 0 \n 7.0653 4.7894 1.1476 H 0 0 0 0 0 0 \n 3.1023 1.4534 7.5518 H 0 0 0 0 0 0 \n 4.7674 1.7774 8.0392 H 0 0 0 0 0 0 \n 4.4300 1.0735 6.4348 H 0 0 0 0 0 0 \n 6.1361 3.4662 6.6144 H 0 0 0 0 0 0 \n 1.7334 5.4190 5.4373 H 0 0 0 0 0 0 \n 1.8478 3.1681 6.3966 H 0 0 0 0 0 0 \n 2.7515 7.5691 5.1672 H 0 0 0 0 0 0 \n 3.8242 7.1317 3.8250 H 0 0 0 0 0 0 \n 4.4773 7.8221 5.3430 H 0 0 0 0 0 0 \n 6.1464 7.1186 3.8283 H 0 0 0 0 0 0 \n 7.8012 6.6538 4.1612 H 0 0 0 0 0 0 \n 5.6644 4.7452 3.0582 H 0 0 0 0 0 0 \n 7.3263 4.2965 3.4418 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 16 1 0\n 1 17 1 0\n 1 18 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 19 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 20 1 0\n 7 21 1 0\n 8 22 1 0\n 8 23 1 0\n 8 24 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 25 1 0\n";
sdf = sdf + " 11 26 1 0\n 12 13 1 0\n 12 27 1 0\n 12 28 1 0\n 13 14 1 0\n 13 15 1 0\nM END\n> <title>\n414528\n> <dipole moment>\n3.801987\n> <xLogP>\n3.382000\n> <Point Group>\nC1\n> <Moments of Inertia>\n76.0683368.3 166.5288858.3 181.1944738.3 \n> <thermodynamics dE, dH, S, dG, CP>\n200.1503608.3 200.7427838.3 121.1717228.3 164.6154338.3 52.3410008.3 \n\n$$$$\n773817\n PCMODEL v9.1 1.00000 0.00000\n\n 48 51 0 0 0 0 1 V2000\n 6.7771 9.4128 10.5766 C 0 0 0 0 0 0 \n 8.1291 10.1039 10.6637 C 0 0 0 0 0 0 \n 9.1767 9.1350 10.8870 N 0 0 0 0 0 0 \n 9.8447 8.5155 9.9354 C 0 0 0 0 0 0 \n 10.9770 7.3038 10.5044 S 0 0 0 0 0 0 \n 10.4726 7.7099 12.0288 C 0 0 0 0 0 0 \n 9.5301 8.6613 12.1022 C 0 0 0 0 0 0 \n 9.2306 8.8172 13.4629 C 0 0 0 0 0 0 \n 8.3671 9.5987 14.2498 C 0 0 0 0 0 0 \n 8.3817 9.4281 15.6416 C 0 0 0 0 0 0 \n 9.2348 8.5016 16.2483 C 0 0 0 0 0 0 \n 10.1050 7.7101 15.4911 C 0 0 0 0 0 0 \n 10.0753 7.8928 14.1099 C 0 0 0 0 0 0 \n 10.8513 7.2008 13.2005 O 0 0 0 0 0 0 \n 9.8906 8.5529 8.5242 C 0 0 0 0 0 0 \n 10.3572 9.5902 7.7911 C 0 0 0 0 0 0 \n 10.2873 9.4544 6.2719 C 0 0 0 0 0 0 \n 10.1623 10.8079 5.5367 C 0 0 0 0 0 0 \n 11.2318 11.7768 6.0857 C 0 0 0 0 0 0 \n 11.3183 11.7552 7.5935 C 0 0 0 0 0 0 \n 10.8720 10.7189 8.3305 C 0 0 0 0 0 0 \n 11.9327 12.9710 8.2272 C 0 0 0 0 0 0 \n 8.7480 11.3962 5.7366 C 0 0 0 0 0 0 \n 10.3834 10.6010 4.0287 C 0 0 0 0 0 0 \n 5.9841 10.1472 10.4066 H 0 0 0 0 0 0 \n 6.7589 8.6919 9.7532 H 0 0 0 0 0 0 \n 6.5507 8.8712 11.5002 H 0 0 0 0 0 0 \n 8.1096 10.8494 11.4669 H 0 0 0 0 0 0 \n 8.2959 10.6725 9.7424 H 0 0 0 0 0 0 \n 7.6975 10.3204 13.7913 H 0 0 0 0 0 0 \n 7.7153 10.0282 16.2586 H 0 0 0 0 0 0 \n 9.2216 8.3919 17.3311 H 0 0 0 0 0 0 \n 10.7691 6.9871 15.9495 H 0 0 0 0 0 0 \n 9.5067 7.6735 8.0117 H 0 0 0 0 0 0 \n 9.4435 8.8138 5.9811 H 0 0 0 0 0 0 \n 11.1999 8.9373 5.9431 H 0 0 0 0 0 0 \n 12.2227 11.5203 5.6882 H 0 0 0 0 0 0 \n 11.0078 12.7946 5.7411 H 0 0 0 0 0 0 \n 10.9476 10.8155 9.4141 H 0 0 0 0 0 0 \n 11.9930 12.8850 9.3172 H 0 0 0 0 0 0 \n 12.9490 13.1214 7.8486 H 0 0 0 0 0 0 \n 11.3386 13.8608 7.9952 H 0 0 0 0 0 0 \n 8.5165 11.5828 6.7901 H 0 0 0 0 0 0 \n 8.6413 12.3484 5.2043 H 0 0 0 0 0 0 \n 7.9827 10.7144 5.3480 H 0 0 0 0 0 0 \n 11.3727 10.1756 3.8268 H 0 0 0 0 0 0 \n 9.6365 9.9178 3.6093 H 0 0 0 0 0 0 \n 10.3132 11.5502 3.4856 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 2 28 1 0\n 2 29 1 0\n 3 4 2 0\n 3 7 1 0\n 4 5 1 0\n 4 15 1 0\n 5 6 1 0\n 6 7 2 0\n 6 14 1 0\n 7 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 2 0\n 10 31 1 0\n 11 12 1 0\n 11 32 1 0\n 12 13 2 0\n 12 33 1 0\n 13 14 1 0\n 15 16 2 0\n";
sdf = sdf + " 15 34 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 1 0\n 17 35 1 0\n 17 36 1 0\n 18 19 1 0\n 18 23 1 0\n 18 24 1 0\n 19 20 1 0\n 19 37 1 0\n 19 38 1 0\n 20 21 2 0\n 20 22 1 0\n 21 39 1 0\n 22 40 1 0\n 22 41 1 0\n 22 42 1 0\n 23 43 1 0\n 23 44 1 0\n 23 45 1 0\n 24 46 1 0\n 24 47 1 0\n 24 48 1 0\nM END\n> <title>\n773817\n> <dipole moment>\n0.486290\n> <xLogP>\n9.493999\n> <Point Group>\nC1\n> <Moments of Inertia>\n158.7748418.3 784.5393078.3 812.0543218.3 \n> <thermodynamics dE, dH, S, dG, CP>\n345.0743108.3 345.6667188.3 153.8407908.3 299.7991038.3 87.9196248.3 \n\n$$$$\n1671301\n PCMODEL v9.1 1.00000 0.00000\n\n 55 57 0 0 0 0 1 V2000\n 17.2391 8.5765 15.4175 C 0 0 0 0 0 0 \n 16.5872 8.6998 14.0493 C 0 0 0 0 0 0 \n 15.1245 8.2506 14.0844 C 0 0 0 0 0 0 \n 14.4663 8.3305 12.7097 C 0 0 0 0 0 0 \n 14.4354 9.6997 12.2846 O 0 0 0 0 0 0 \n 13.9560 9.8875 11.0219 C 0 0 0 0 0 0 \n 13.5978 8.9905 10.2692 O 0 0 0 0 0 0 \n 13.9887 11.3726 10.6612 C 0 0 0 0 0 0 \n 15.4216 11.8232 10.3855 C 0 0 0 0 0 0 \n 13.0540 11.6230 9.5529 N 0 0 0 0 0 0 \n 13.3938 11.3263 8.2442 C 0 0 0 0 0 0 \n 12.6322 11.4703 7.2075 N 0 0 0 0 0 0 \n 11.3873 11.9250 7.4899 C 0 0 0 0 0 0 \n 10.8752 12.1948 8.7387 C 0 0 0 0 0 0 \n 11.7463 11.9932 9.8827 C 0 0 0 0 0 0 \n 11.3655 12.1315 11.0422 O 0 0 0 0 0 0 \n 9.5183 12.6459 8.6769 C 0 0 0 0 0 0 \n 9.0433 12.6969 7.3755 C 0 0 0 0 0 0 \n 10.2517 12.2173 6.2557 S 0 0 0 0 0 0 \n 7.6961 13.0999 6.8666 C 0 0 0 0 0 0 \n 8.6438 13.0276 9.7729 C 0 0 0 0 0 0 \n 8.4459 14.3781 10.0784 C 0 0 0 0 0 0 \n 7.5899 14.7487 11.1218 C 0 0 0 0 0 0 \n 6.9291 13.7715 11.8675 C 0 0 0 0 0 0 \n 7.1373 12.4230 11.5649 C 0 0 0 0 0 0 \n 7.9911 12.0481 10.5244 C 0 0 0 0 0 0 \n 6.0654 13.9972 12.9040 O 0 0 0 0 0 0 \n 5.8062 15.3569 13.2479 C 0 0 0 0 0 0 \n 4.8217 15.3693 14.4035 C 0 0 0 0 0 0 \n 16.7308 9.2092 16.1523 H 0 0 0 0 0 0 \n 17.2096 7.5422 15.7748 H 0 0 0 0 0 0 \n 18.2869 8.8886 15.3672 H 0 0 0 0 0 0 \n 17.1453 8.0902 13.3292 H 0 0 0 0 0 0 \n 16.6564 9.7411 13.7144 H 0 0 0 0 0 0 \n 15.0630 7.2193 14.4508 H 0 0 0 0 0 0 \n 14.5745 8.8874 14.7879 H 0 0 0 0 0 0 \n 13.4389 7.9548 12.7756 H 0 0 0 0 0 0 \n 15.0282 7.7251 11.9886 H 0 0 0 0 0 0 \n 13.6288 11.9244 11.5382 H 0 0 0 0 0 0 \n 15.9275 11.1761 9.6615 H 0 0 0 0 0 0 \n 15.4440 12.8500 10.0062 H 0 0 0 0 0 0 \n 16.0162 11.7883 11.3053 H 0 0 0 0 0 0 \n 14.4135 10.9399 8.1032 H 0 0 0 0 0 0 \n 6.9022 12.6313 7.4574 H 0 0 0 0 0 0 \n 7.5791 14.1867 6.9296 H 0 0 0 0 0 0 \n 7.5422 12.8042 5.8235 H 0 0 0 0 0 0 \n 8.9557 15.1501 9.5069 H 0 0 0 0 0 0 \n 7.4647 15.8066 11.3248 H 0 0 0 0 0 0 \n 6.6313 11.6564 12.1465 H 0 0 0 0 0 0 \n 8.1405 10.9933 10.3086 H 0 0 0 0 0 0 \n 5.3637 15.8870 12.3966 H 0 0 0 0 0 0 \n 6.7320 15.8531 13.5614 H 0 0 0 0 0 0 \n 3.8908 14.8657 14.1225 H 0 0 0 0 0 0 \n 4.5907 16.3941 14.7076 H 0 0 0 0 0 0 \n 5.2296 14.8283 15.2638 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n";
sdf = sdf + " 1 31 1 0\n 1 32 1 0\n 2 3 1 0\n 2 33 1 0\n 2 34 1 0\n 3 4 1 0\n 3 35 1 0\n 3 36 1 0\n 4 5 1 0\n 4 37 1 0\n 4 38 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 10 1 0\n 8 39 1 0\n 9 40 1 0\n 9 41 1 0\n 9 42 1 0\n 10 11 1 0\n 10 15 1 0\n 11 12 2 0\n 11 43 1 0\n 12 13 1 0\n 13 14 2 0\n 13 19 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 17 18 2 0\n 17 21 1 0\n 18 19 1 0\n 18 20 1 0\n 20 44 1 0\n 20 45 1 0\n 20 46 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 47 1 0\n 23 24 2 0\n 23 48 1 0\n 24 25 1 0\n 24 27 1 0\n 25 26 2 0\n 25 49 1 0\n 26 50 1 0\n 27 28 1 0\n 28 29 1 0\n 28 51 1 0\n 28 52 1 0\n 29 53 1 0\n 29 54 1 0\n 29 55 1 0\nM END\n> <title>\n1671301\n> <dipole moment>\n4.845500\n> <xLogP>\n7.823000\n> <Point Group>\nC1\n> <Moments of Inertia>\n472.7641608.3 1106.4071048.3 1484.6198738.3 \n> <thermodynamics dE, dH, S, dG, CP>\n282.1152958.3 282.7077038.3 199.9994668.3 223.0778668.3 108.8398598.3 \n\n$$$$\n206425\n PCMODEL v9.1 1.00000 0.00000\n\n 80 82 0 0 0 0 1 V2000\n 14.7196 16.9129 16.7707 C 0 0 0 0 0 0 \n 14.6326 15.4701 16.2436 C 0 0 0 0 0 0 \n 13.8690 15.3339 14.8772 C 0 0 0 0 0 0 \n 13.0043 16.5951 14.6324 C 0 0 0 0 0 0 \n 13.9223 17.8472 14.5465 C 0 0 0 0 0 0 \n 15.0137 17.8814 15.6379 C 0 0 0 0 0 0 \n 15.3867 19.2483 16.0320 N 0 0 0 0 0 0 \n 14.8231 20.2469 16.7553 C 0 0 0 0 0 0 \n 15.3931 21.3436 16.7087 O 0 0 0 0 0 0 \n 13.5538 20.0997 17.6158 C 0 0 0 0 0 0 \n 12.2568 19.9429 16.8248 C 0 0 0 0 0 0 \n 12.0573 21.0523 15.7926 C 0 0 0 0 0 0 \n 10.8530 20.8076 14.9904 N 0 0 0 0 0 0 \n 13.6473 19.0517 18.5696 O 0 0 0 0 0 0 \n 14.5636 17.8889 13.2579 O 0 0 0 0 0 0 \n 12.2500 16.4911 13.4100 O 0 0 0 0 0 0 \n 11.1120 17.3532 13.3767 C 0 0 0 0 0 0 \n 11.2444 18.3983 12.2694 C 0 0 0 0 0 0 \n 10.7411 17.6296 11.0615 C 0 0 0 0 0 0 \n 9.6564 16.7224 11.6524 C 0 0 0 0 0 0 \n 9.9686 16.5461 13.0588 O 0 0 0 0 0 0 \n 8.2209 17.2611 11.5276 C 0 0 0 0 0 0 \n 7.2569 16.3323 12.1358 N 0 0 0 0 0 0 \n 10.2966 18.5025 10.0303 O 0 0 0 0 0 0 \n 10.3842 19.5327 12.4796 O 0 0 0 0 0 0 \n 13.1755 14.0845 14.9922 O 0 0 0 0 0 0 \n";
sdf = sdf + " 12.2120 13.6890 14.0234 C 0 0 0 0 0 0 \n 12.8158 13.3192 12.6323 C 0 0 0 0 0 0 \n 11.6872 12.7565 11.7491 C 0 0 0 0 0 0 \n 10.9757 11.5854 12.4256 C 0 0 0 0 0 0 \n 10.4838 12.0304 13.8101 C 0 0 0 0 0 0 \n 11.5893 12.5178 14.5846 O 0 0 0 0 0 0 \n 9.8317 10.8753 14.6021 C 0 0 0 0 0 0 \n 8.5834 10.3667 14.0290 N 0 0 0 0 0 0 \n 9.9003 11.1508 11.5847 O 0 0 0 0 0 0 \n 12.2204 12.3133 10.4886 O 0 0 0 0 0 0 \n 13.4771 14.3865 11.8369 N 0 0 0 0 0 0 \n 15.9820 14.8899 16.1235 N 0 0 0 0 0 0 \n 16.2381 19.5895 15.5966 H 0 0 0 0 0 0 \n 10.6508 21.6736 14.4757 H 0 0 0 0 0 0 \n 10.0550 20.7128 15.6277 H 0 0 0 0 0 0 \n 14.4045 19.2625 19.1466 H 0 0 0 0 0 0 \n 15.0891 18.7085 13.2160 H 0 0 0 0 0 0 \n 6.3582 16.7997 12.2385 H 0 0 0 0 0 0 \n 7.5847 16.1128 13.0783 H 0 0 0 0 0 0 \n 10.0109 19.3206 10.4887 H 0 0 0 0 0 0 \n 10.6151 19.9041 13.3623 H 0 0 0 0 0 0 \n 7.8888 11.1137 14.0271 H 0 0 0 0 0 0 \n 8.7521 10.1908 13.0291 H 0 0 0 0 0 0 \n 10.2888 11.1139 10.6853 H 0 0 0 0 0 0 \n 12.8700 13.0122 10.2568 H 0 0 0 0 0 0 \n 14.4429 14.4809 12.1548 H 0 0 0 0 0 0 \n 13.0434 15.2851 12.0889 H 0 0 0 0 0 0 \n 16.3992 14.8135 17.0525 H 0 0 0 0 0 0 \n 15.8795 13.9228 15.8015 H 0 0 0 0 0 0 \n 15.4721 16.9964 17.5648 H 0 0 0 0 0 0 \n 13.7578 17.1490 17.2338 H 0 0 0 0 0 0 \n 14.1116 14.8769 17.0072 H 0 0 0 0 0 0 \n 14.5964 15.2364 14.0660 H 0 0 0 0 0 0 \n 12.2998 16.6708 15.4708 H 0 0 0 0 0 0 \n 13.3015 18.7433 14.5674 H 0 0 0 0 0 0 \n 15.9441 17.5268 15.1705 H 0 0 0 0 0 0 \n 13.4729 21.0272 18.1984 H 0 0 0 0 0 0 \n 12.2092 18.9536 16.3650 H 0 0 0 0 0 0 \n 11.4164 19.9510 17.5331 H 0 0 0 0 0 0 \n 12.9082 21.1183 15.1083 H 0 0 0 0 0 0 \n 11.9626 22.0183 16.3008 H 0 0 0 0 0 0 \n 10.9145 17.8171 14.3485 H 0 0 0 0 0 0 \n 12.2600 18.7743 12.1236 H 0 0 0 0 0 0 \n 11.5476 17.0042 10.6604 H 0 0 0 0 0 0 \n 9.7078 15.7348 11.1783 H 0 0 0 0 0 0 \n 8.1300 18.2208 12.0468 H 0 0 0 0 0 0 \n 7.9515 17.4090 10.4773 H 0 0 0 0 0 0 \n 11.4257 14.4412 13.9495 H 0 0 0 0 0 0 \n 13.5699 12.5338 12.7742 H 0 0 0 0 0 0 \n 10.9567 13.5403 11.5094 H 0 0 0 0 0 0 \n 11.6723 10.7428 12.5189 H 0 0 0 0 0 0 \n 9.7390 12.8322 13.7118 H 0 0 0 0 0 0 \n 10.5446 10.0471 14.6940 H 0 0 0 0 0 0 \n 9.6348 11.2073 15.6286 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 56 1 0\n 1 57 1 0\n 2 3 1 0\n 2 38 1 0\n 2 58 1 0\n 3 4 1 0\n 3 26 1 0\n 3 59 1 0\n 4 5 1 0\n 4 16 1 0\n 4 60 1 0\n 5 6 1 0\n 5 15 1 0\n 5 61 1 0\n 6 7 1 0\n 6 62 1 0\n 7 8 1 0\n 7 39 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 14 1 0\n 10 63 1 0\n 11 12 1 0\n 11 64 1 0\n 11 65 1 0\n 12 13 1 0\n 12 66 1 0\n 12 67 1 0\n 13 40 1 0\n 13 41 1 0\n 14 42 1 0\n 15 43 1 0\n 16 17 1 0\n 17 18 1 0\n 17 21 1 0\n 17 68 1 0\n 18 19 1 0\n 18 25 1 0\n 18 69 1 0\n 19 20 1 0\n 19 24 1 0\n 19 70 1 0\n 20 21 1 0\n";
sdf = sdf + " 20 22 1 0\n 20 71 1 0\n 22 23 1 0\n 22 72 1 0\n 22 73 1 0\n 23 44 1 0\n 23 45 1 0\n 24 46 1 0\n 25 47 1 0\n 26 27 1 0\n 27 28 1 0\n 27 32 1 0\n 27 74 1 0\n 28 29 1 0\n 28 37 1 0\n 28 75 1 0\n 29 30 1 0\n 29 36 1 0\n 29 76 1 0\n 30 31 1 0\n 30 35 1 0\n 30 77 1 0\n 31 32 1 0\n 31 33 1 0\n 31 78 1 0\n 33 34 1 0\n 33 79 1 0\n 33 80 1 0\n 34 48 1 0\n 34 49 1 0\n 35 50 1 0\n 36 51 1 0\n 37 52 1 0\n 37 53 1 0\n 38 54 1 0\n 38 55 1 0\nM END\n> <title>\n206425\n> <dipole moment>\n12.665812\n> <xLogP>\n-8.681000\n> <Point Group>\nC1\n> <Moments of Inertia>\n647.8692028.3 1277.4193128.3 1590.4228528.3 \n> <thermodynamics dE, dH, S, dG, CP>\n734.2941898.3 734.8865978.3 234.2158208.3 665.0551768.3 156.1434338.3 \n\n$$$$\n1711534\n PCMODEL v9.1 1.00000 0.00000\n\n 42 43 0 0 0 0 1 V2000\n 4.2107 9.0391 8.9089 C 0 0 0 0 0 0 \n 4.5716 9.0160 7.4507 C 0 0 0 0 0 0 \n 4.6537 10.1517 6.7479 C 0 0 0 0 0 0 \n 5.0066 10.0567 5.3217 C 0 0 0 0 0 0 \n 5.2653 8.9424 4.7255 N 0 0 0 0 0 0 \n 5.2210 7.7747 5.4459 C 0 0 0 0 0 0 \n 5.5291 6.7041 4.9221 O 0 0 0 0 0 0 \n 4.8340 7.8145 6.7985 N 0 0 0 0 0 0 \n 4.7957 6.5285 7.4984 C 0 0 0 0 0 0 \n 6.1622 6.1741 8.0916 C 0 0 0 0 0 0 \n 6.3773 6.3214 9.2933 O 0 0 0 0 0 0 \n 7.0634 5.7155 7.1511 N 0 0 0 0 0 0 \n 8.4093 5.3334 7.3484 C 0 0 0 0 0 0 \n 9.1953 5.1258 6.1972 C 0 0 0 0 0 0 \n 10.5319 4.7378 6.3303 C 0 0 0 0 0 0 \n 11.0968 4.5485 7.5955 C 0 0 0 0 0 0 \n 10.3158 4.7494 8.7317 C 0 0 0 0 0 0 \n 8.9766 5.1375 8.6082 C 0 0 0 0 0 0 \n 12.4113 4.1678 7.5819 O 0 0 0 0 0 0 \n 13.0263 3.9360 8.8432 C 0 0 0 0 0 0 \n 8.5502 5.3269 5.0008 O 0 0 0 0 0 0 \n 9.3212 5.2042 3.8133 C 0 0 0 0 0 0 \n 5.0619 11.3399 4.5369 C 0 0 0 0 0 0 \n 6.7901 5.7752 6.1649 H 0 0 0 0 0 0 \n 4.0669 10.0624 9.2741 H 0 0 0 0 0 0 \n 5.0021 8.5927 9.5172 H 0 0 0 0 0 0 \n 3.2736 8.5020 9.0866 H 0 0 0 0 0 0 \n 4.4698 11.1295 7.1741 H 0 0 0 0 0 0 \n 4.4909 5.7282 6.8129 H 0 0 0 0 0 0 \n 4.0454 6.5352 8.2950 H 0 0 0 0 0 0 \n 11.1638 4.5695 5.4649 H 0 0 0 0 0 0 \n 10.7114 4.6129 9.7326 H 0 0 0 0 0 0 \n 8.3996 5.2721 9.5176 H 0 0 0 0 0 0 \n 14.0607 3.6301 8.6592 H 0 0 0 0 0 0 \n 13.0515 4.8512 9.4437 H 0 0 0 0 0 0 \n 12.5294 3.1220 9.3816 H 0 0 0 0 0 0 \n 8.6670 5.4296 2.9656 H 0 0 0 0 0 0 \n 10.1447 5.9258 3.7995 H 0 0 0 0 0 0 \n 9.6885 4.1806 3.6869 H 0 0 0 0 0 0 \n 5.8190 12.0010 4.9684 H 0 0 0 0 0 0 \n 4.0870 11.8344 4.5722 H 0 0 0 0 0 0 \n 5.3195 11.1407 3.4927 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n";
sdf = sdf + " 1 27 1 0\n 2 3 2 0\n 2 8 1 0\n 3 4 1 0\n 3 28 1 0\n 4 5 2 0\n 4 23 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 29 1 0\n 9 30 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 24 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 21 1 0\n 15 16 2 0\n 15 31 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 32 1 0\n 18 33 1 0\n 19 20 1 0\n 20 34 1 0\n 20 35 1 0\n 20 36 1 0\n 21 22 1 0\n 22 37 1 0\n 22 38 1 0\n 22 39 1 0\n 23 40 1 0\n 23 41 1 0\n 23 42 1 0\nM END\n> <title>\n1711534\n> <MMFF94 energy>\n4.284826\n> <dipole moment>\n3.937832\n> <xLogP>\n-0.560000\n> <Point Group>\nC1\n> <Moments of Inertia>\n177.1049198.3 638.9861458.3 723.5701908.3 \n> <thermodynamics dE, dH, S, dG, CP>\n227.6908878.3 228.2833108.3 161.3852848.3 180.1662908.3 84.3083958.3 \n\n$$$$\n1000952\n PCMODEL v9.1 1.00000 0.00000\n\n 55 57 0 0 0 0 1 V2000\n 10.6985 16.2146 12.5045 C 0 0 0 0 0 0 \n 11.1808 14.9714 11.8153 C 0 0 0 0 0 0 \n 10.8892 14.7552 10.4616 C 0 0 0 0 0 0 \n 11.3115 13.5874 9.8245 C 0 0 0 0 0 0 \n 12.0062 12.6176 10.5524 C 0 0 0 0 0 0 \n 12.3151 12.8256 11.8991 C 0 0 0 0 0 0 \n 11.8877 13.9948 12.5304 C 0 0 0 0 0 0 \n 12.5716 11.1386 9.7323 S 0 0 0 0 0 0 \n 12.6929 11.4595 8.3235 O 0 0 0 0 0 0 \n 13.7241 10.6585 10.4691 O 0 0 0 0 0 0 \n 11.2700 10.0588 9.9143 N 0 0 0 0 0 0 \n 10.0475 10.3604 9.1353 C 0 0 0 0 0 0 \n 9.1524 9.1394 8.9849 C 0 0 0 0 0 0 \n 8.0354 9.0937 9.5064 O 0 0 0 0 0 0 \n 9.5805 8.0674 8.2571 N 0 0 0 0 0 0 \n 10.7892 7.9585 7.4675 C 0 0 0 0 0 0 \n 10.4266 8.1240 6.0384 C 0 0 0 0 0 0 \n 10.2839 7.2429 4.9860 C 0 0 0 0 0 0 \n 9.9194 8.0207 3.8603 C 0 0 0 0 0 0 \n 9.8619 9.3233 4.2965 C 0 0 0 0 0 0 \n 10.1661 9.3966 5.6172 O 0 0 0 0 0 0 \n 11.1123 9.4583 11.2172 C 0 0 0 0 0 0 \n 11.8371 8.2957 11.5245 C 0 0 0 0 0 0 \n 11.7285 7.7240 12.7934 C 0 0 0 0 0 0 \n 10.9329 8.3298 13.7713 C 0 0 0 0 0 0 \n 10.2305 9.5000 13.4804 C 0 0 0 0 0 0 \n 10.3196 10.0572 12.2012 C 0 0 0 0 0 0 \n 9.4332 10.1940 14.3486 O 0 0 0 0 0 0 \n 9.2729 9.6502 15.6528 C 0 0 0 0 0 0 \n 12.5688 7.7071 10.5224 O 0 0 0 0 0 0 \n 13.8953 7.3683 10.9218 C 0 0 0 0 0 0 \n 8.8981 7.3258 8.1820 H 0 0 0 0 0 0 \n 11.3790 16.5024 13.3127 H 0 0 0 0 0 0 \n 9.7015 16.0474 12.9234 H 0 0 0 0 0 0 \n 10.6522 17.0560 11.8049 H 0 0 0 0 0 0 \n 10.3380 15.5017 9.8931 H 0 0 0 0 0 0 \n 11.0988 13.4460 8.7673 H 0 0 0 0 0 0 \n 12.8767 12.0839 12.4630 H 0 0 0 0 0 0 \n 12.1148 14.1424 13.5843 H 0 0 0 0 0 0 \n";
sdf = sdf + " 9.4673 11.1535 9.6193 H 0 0 0 0 0 0 \n 10.2921 10.7106 8.1277 H 0 0 0 0 0 0 \n 11.2023 6.9605 7.6447 H 0 0 0 0 0 0 \n 11.5392 8.6953 7.7563 H 0 0 0 0 0 0 \n 10.4271 6.1721 5.0266 H 0 0 0 0 0 0 \n 9.7238 7.6770 2.8545 H 0 0 0 0 0 0 \n 9.6324 10.2648 3.8174 H 0 0 0 0 0 0 \n 12.2423 6.7977 13.0313 H 0 0 0 0 0 0 \n 10.8787 7.8574 14.7467 H 0 0 0 0 0 0 \n 9.7622 10.9656 11.9903 H 0 0 0 0 0 0 \n 8.6025 10.3108 16.2109 H 0 0 0 0 0 0 \n 10.2284 9.6182 16.1866 H 0 0 0 0 0 0 \n 8.8081 8.6596 15.6133 H 0 0 0 0 0 0 \n 14.5031 7.2800 10.0163 H 0 0 0 0 0 0 \n 13.9041 6.3978 11.4277 H 0 0 0 0 0 0 \n 14.3472 8.1371 11.5585 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 36 1 0\n 4 5 2 0\n 4 37 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 38 1 0\n 7 39 1 0\n 8 9 2 0\n 8 10 2 0\n 8 11 1 0\n 11 12 1 0\n 11 22 1 0\n 12 13 1 0\n 12 40 1 0\n 12 41 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 32 1 0\n 16 17 1 0\n 16 42 1 0\n 16 43 1 0\n 17 18 2 0\n 17 21 1 0\n 18 19 1 0\n 18 44 1 0\n 19 20 2 0\n 19 45 1 0\n 20 21 1 0\n 20 46 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 30 1 0\n 24 25 2 0\n 24 47 1 0\n 25 26 1 0\n 25 48 1 0\n 26 27 2 0\n 26 28 1 0\n 27 49 1 0\n 28 29 1 0\n 29 50 1 0\n 29 51 1 0\n 29 52 1 0\n 30 31 1 0\n 31 53 1 0\n 31 54 1 0\n 31 55 1 0\nM END\n> <title>\n1000952\n> <dipole moment>\n3.069106\n> <xLogP>\n4.361000\n> <Point Group>\nC1\n> <Moments of Inertia>\n474.6353458.3 825.5385138.3 1022.1873178.3 \n> <thermodynamics dE, dH, S, dG, CP>\n324.1757818.3 324.7681888.3 200.8911598.3 264.8724988.3 112.8752378.3 \n\n$$$$\n1306123\n PCMODEL v9.1 1.00000 0.00000\n\n 46 48 0 0 0 0 1 V2000\n 13.7701 7.6446 7.3497 C 0 0 0 0 0 0 \n 14.2562 8.8842 7.7665 C 0 0 0 0 0 0 \n 13.3992 9.9833 7.8491 C 0 0 0 0 0 0 \n 12.0489 9.8396 7.5267 C 0 0 0 0 0 0 \n 11.5695 8.6014 7.0691 C 0 0 0 0 0 0 \n 12.4262 7.5005 7.0027 C 0 0 0 0 0 0 \n 10.2038 8.4384 6.7870 N 0 0 0 0 0 0 \n 9.6375 8.2840 5.5493 C 0 0 0 0 0 0 \n";
sdf = sdf + " 8.4058 8.3146 5.4563 O 0 0 0 0 0 0 \n 10.4988 8.0606 4.3195 C 0 0 0 0 0 0 \n 11.3490 9.5694 3.7599 S 0 0 0 0 0 0 \n 9.9973 10.7211 3.8391 C 0 0 0 0 0 0 \n 9.1257 10.8674 2.7680 C 0 0 0 0 0 0 \n 8.0841 11.7847 2.8792 C 0 0 0 0 0 0 \n 7.9525 12.5281 4.0460 C 0 0 0 0 0 0 \n 8.8717 12.3212 5.0606 C 0 0 0 0 0 0 \n 9.8900 11.4314 4.9867 N 0 0 0 0 0 0 \n 11.1923 10.9497 7.5350 N 0 0 0 0 0 0 \n 10.8247 11.7382 8.5930 C 0 0 0 0 0 0 \n 10.0147 12.6519 8.4018 O 0 0 0 0 0 0 \n 11.3753 11.4566 9.9810 C 0 0 0 0 0 0 \n 12.6305 12.7061 10.4042 S 0 0 0 0 0 0 \n 12.9581 12.2559 12.0974 C 0 0 0 0 0 0 \n 13.7713 13.0831 12.8642 C 0 0 0 0 0 0 \n 14.0312 12.7327 14.1869 C 0 0 0 0 0 0 \n 13.4750 11.5694 14.7025 C 0 0 0 0 0 0 \n 12.6802 10.8022 13.8682 C 0 0 0 0 0 0 \n 12.4131 11.1175 12.5813 N 0 0 0 0 0 0 \n 9.5531 8.8596 7.4418 H 0 0 0 0 0 0 \n 10.6872 11.1378 6.6638 H 0 0 0 0 0 0 \n 14.4404 6.7901 7.2962 H 0 0 0 0 0 0 \n 15.3071 8.9984 8.0219 H 0 0 0 0 0 0 \n 13.8023 10.9493 8.1399 H 0 0 0 0 0 0 \n 12.0547 6.5248 6.7022 H 0 0 0 0 0 0 \n 9.8507 7.7083 3.5091 H 0 0 0 0 0 0 \n 11.2278 7.2673 4.5005 H 0 0 0 0 0 0 \n 9.2449 10.2826 1.8627 H 0 0 0 0 0 0 \n 7.3811 11.9178 2.0620 H 0 0 0 0 0 0 \n 7.1528 13.2509 4.1646 H 0 0 0 0 0 0 \n 8.8112 12.8834 5.9902 H 0 0 0 0 0 0 \n 10.5326 11.5209 10.6786 H 0 0 0 0 0 0 \n 11.7863 10.4479 10.0587 H 0 0 0 0 0 0 \n 14.1972 13.9896 12.4465 H 0 0 0 0 0 0 \n 14.6608 13.3646 14.8068 H 0 0 0 0 0 0 \n 13.6557 11.2680 15.7283 H 0 0 0 0 0 0 \n 12.2215 9.8838 14.2238 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 31 1 0\n 2 3 1 0\n 2 32 1 0\n 3 4 2 0\n 3 33 1 0\n 4 5 1 0\n 4 18 1 0\n 5 6 2 0\n 5 7 1 0\n 6 34 1 0\n 7 8 1 0\n 7 29 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 35 1 0\n 10 36 1 0\n 11 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 37 1 0\n 14 15 2 0\n 14 38 1 0\n 15 16 1 0\n 15 39 1 0\n 16 17 2 0\n 16 40 1 0\n 18 19 1 0\n 18 30 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 21 41 1 0\n 21 42 1 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 43 1 0\n 25 26 2 0\n 25 44 1 0\n 26 27 1 0\n 26 45 1 0\n 27 28 2 0\n 27 46 1 0\nM END\n> <title>\n1306123\n> <MMFF energy>\n31.646878\n> <dipole moment>\n4.453822\n> <xLogP>\n8.297999\n> <Point Group>\nC1\n> <Moments of Inertia>\n271.5404368.3 1047.9125988.3 1193.1770028.3 \n> <thermodynamics dE, dH, S, dG, CP>\n";
sdf = sdf + "265.8987438.3 266.4911508.3 179.9745798.3 212.8317418.3 97.2185068.3 \n\n$$$$\n297069\n PCMODEL v9.1 1.00000 0.00000\n\n 63 64 0 0 0 0 1 V2000\n 117.6881 7.9631 13.3926 C 0 0 0 0 0 0 \n 116.7679 8.1794 12.1833 C 0 0 0 0 0 0 \n 115.4501 8.8151 12.6391 C 0 0 0 0 0 0 \n 117.3147 8.9425 11.0336 N 0 0 0 0 0 0 \n 118.4816 9.8035 11.3086 C 0 0 0 0 0 0 \n 118.1824 11.1068 12.0709 C 0 0 0 0 0 0 \n 117.7582 12.4897 10.9697 S 0 0 0 0 0 0 \n 116.0756 12.0791 10.5927 C 0 0 0 0 0 0 \n 115.3434 11.8331 11.5476 O 0 0 0 0 0 0 \n 115.6976 12.0040 9.2365 N 0 0 0 0 0 0 \n 114.5190 11.2691 8.8479 C 0 0 0 0 0 0 \n 113.3541 11.3186 9.6356 C 0 0 0 0 0 0 \n 112.1993 10.6128 9.2832 C 0 0 0 0 0 0 \n 112.1788 9.8451 8.1269 C 0 0 0 0 0 0 \n 113.3119 9.7904 7.3207 C 0 0 0 0 0 0 \n 114.4723 10.5007 7.6693 C 0 0 0 0 0 0 \n 115.8756 10.3486 6.5882 S 0 0 0 0 0 0 \n 116.6359 11.9050 6.9486 C 0 0 0 0 0 0 \n 116.4865 12.5570 8.1776 C 0 0 0 0 0 0 \n 117.0638 13.7692 8.3965 N 0 0 0 0 0 0 \n 117.8194 14.3196 7.4230 C 0 0 0 0 0 0 \n 118.0359 13.7246 6.1986 C 0 0 0 0 0 0 \n 117.4312 12.4979 5.9602 C 0 0 0 0 0 0 \n 117.5101 8.1345 9.8062 C 0 0 0 0 0 0 \n 118.5939 7.0561 9.9279 C 0 0 0 0 0 0 \n 116.1996 7.5137 9.2995 C 0 0 0 0 0 0 \n 121.6016 2.7490 0.5843 C 0 0 0 0 0 0 \n 121.8452 2.1608 1.7665 C 0 0 0 0 0 0 \n 121.7186 2.9001 3.0247 C 0 0 0 0 0 0 \n 121.3977 4.0666 3.1476 O 0 0 0 0 0 0 \n 122.0087 2.1114 4.0677 O 0 0 0 0 0 0 \n 121.7297 2.0040 -0.6788 C 0 0 0 0 0 0 \n 122.0574 0.8327 -0.7486 O 0 0 0 0 0 0 \n 121.4438 2.7621 -1.7537 O 0 0 0 0 0 0 \n 121.8973 2.6873 4.8525 H 0 0 0 0 0 0 \n 121.1935 3.6857 -1.5704 H 0 0 0 0 0 0 \n 118.6094 7.4482 13.1008 H 0 0 0 0 0 0 \n 117.9510 8.9003 13.8917 H 0 0 0 0 0 0 \n 117.1905 7.3311 14.1374 H 0 0 0 0 0 0 \n 116.4979 7.1687 11.8588 H 0 0 0 0 0 0 \n 115.6060 9.7725 13.1422 H 0 0 0 0 0 0 \n 114.9359 8.1567 13.3485 H 0 0 0 0 0 0 \n 114.7709 8.9727 11.7942 H 0 0 0 0 0 0 \n 119.2478 9.2408 11.8544 H 0 0 0 0 0 0 \n 118.9775 10.0784 10.3670 H 0 0 0 0 0 0 \n 119.1031 11.4113 12.5820 H 0 0 0 0 0 0 \n 117.4321 10.9866 12.8546 H 0 0 0 0 0 0 \n 113.3080 11.9306 10.5336 H 0 0 0 0 0 0 \n 111.3178 10.6713 9.9174 H 0 0 0 0 0 0 \n 111.2836 9.2940 7.8516 H 0 0 0 0 0 0 \n 113.2856 9.1874 6.4156 H 0 0 0 0 0 0 \n 118.2594 15.2821 7.6687 H 0 0 0 0 0 0 \n 118.6541 14.2033 5.4477 H 0 0 0 0 0 0 \n 117.5780 12.0089 5.0001 H 0 0 0 0 0 0 \n 117.8225 8.8245 9.0106 H 0 0 0 0 0 0 \n 118.3383 6.2998 10.6768 H 0 0 0 0 0 0 \n 119.5628 7.4880 10.1978 H 0 0 0 0 0 0 \n 118.7251 6.5401 8.9702 H 0 0 0 0 0 0 \n 115.8934 6.6390 9.8813 H 0 0 0 0 0 0 \n 116.3148 7.1857 8.2603 H 0 0 0 0 0 0 \n 115.3822 8.2395 9.3266 H 0 0 0 0 0 0 \n 121.3047 3.7900 0.5457 H 0 0 0 0 0 0 \n 122.1441 1.1196 1.8342 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 37 1 0\n 1 38 1 0\n 1 39 1 0\n 2 3 1 0\n 2 4 1 0\n 2 40 1 0\n 3 41 1 0\n 3 42 1 0\n 3 43 1 0\n 4 5 1 0\n 4 24 1 0\n 5 6 1 0\n 5 44 1 0\n 5 45 1 0\n 6 7 1 0\n 6 46 1 0\n 6 47 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 19 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 48 1 0\n 13 14 2 0\n 13 49 1 0\n 14 15 1 0\n";
sdf = sdf + " 14 50 1 0\n 15 16 2 0\n 15 51 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 21 52 1 0\n 22 23 2 0\n 22 53 1 0\n 23 54 1 0\n 24 25 1 0\n 24 26 1 0\n 24 55 1 0\n 25 56 1 0\n 25 57 1 0\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 26 61 1 0\n 27 28 2 0\n 27 32 1 0\n 27 62 1 0\n 28 29 1 0\n 28 63 1 0\n 29 30 2 0\n 29 31 1 0\n 31 35 1 0\n 32 33 2 0\n 32 34 1 0\n 34 36 1 0\nM END\n> <title>\n297069\n> <dipole moment>\n2.406041\n> <xLogP>\n6.819000\n> <Point Group>\nC1\n> <Moments of Inertia>\n652.3120128.3 2879.4772958.3 3069.4858408.3 \n> <thermodynamics dE, dH, S, dG, CP>\n336.5743108.3 337.1667488.3 271.0068368.3 256.3660588.3 132.3287518.3 \n\n$$$$\n1442426\n PCMODEL v9.1 1.00000 0.00000\n\n 53 56 0 0 0 0 1 V2000\n 12.8657 13.0255 16.9716 C 0 0 0 0 0 0 \n 13.3185 12.1332 15.8274 C 0 0 0 0 0 0 \n 13.0639 12.7105 14.5243 N 0 0 0 0 0 0 \n 12.0688 12.3765 13.6266 C 0 0 0 0 0 0 \n 12.3246 12.9740 12.4740 N 0 0 0 0 0 0 \n 13.4451 13.7437 12.6192 N 0 0 0 0 0 0 \n 13.8729 13.5900 13.8496 C 0 0 0 0 0 0 \n 15.3092 14.3153 14.4841 S 0 0 0 0 0 0 \n 16.2465 14.6202 12.9467 C 0 0 0 0 0 0 \n 16.8472 13.3173 12.4401 C 0 0 0 0 0 0 \n 17.9994 12.9941 12.7236 O 0 0 0 0 0 0 \n 15.9653 12.5578 11.6806 N 0 0 0 0 0 0 \n 16.1448 11.1714 11.5081 C 0 0 0 0 0 0 \n 17.3366 10.6286 11.0323 C 0 0 0 0 0 0 \n 17.4589 9.2450 10.8851 C 0 0 0 0 0 0 \n 16.3986 8.4033 11.2337 C 0 0 0 0 0 0 \n 15.2140 8.9456 11.7354 C 0 0 0 0 0 0 \n 15.0774 10.3311 11.8302 C 0 0 0 0 0 0 \n 14.1667 8.0790 12.1051 N 0 0 0 0 0 0 \n 13.3241 8.3077 13.1822 C 0 0 0 0 0 0 \n 13.4144 9.2354 13.9804 O 0 0 0 0 0 0 \n 12.2498 7.2945 13.3800 C 0 0 0 0 0 0 \n 11.6772 6.6076 12.2987 C 0 0 0 0 0 0 \n 10.6533 5.6848 12.5254 C 0 0 0 0 0 0 \n 10.2021 5.4608 13.8223 C 0 0 0 0 0 0 \n 10.7503 6.1451 14.9008 C 0 0 0 0 0 0 \n 11.7734 7.0686 14.6801 C 0 0 0 0 0 0 \n 9.2172 4.5786 14.0328 F 0 0 0 0 0 0 \n 10.9528 11.4851 13.7892 C 0 0 0 0 0 0 \n 10.4249 10.6809 12.7930 C 0 0 0 0 0 0 \n 9.3083 9.9124 13.2315 C 0 0 0 0 0 0 \n 8.9955 10.1733 14.5454 C 0 0 0 0 0 0 \n 10.0356 11.3443 15.2282 S 0 0 0 0 0 0 \n 14.9920 12.8666 11.7017 H 0 0 0 0 0 0 \n 14.2081 7.1379 11.7361 H 0 0 0 0 0 0 \n 13.4236 13.9669 16.9890 H 0 0 0 0 0 0 \n 11.8038 13.2774 16.8936 H 0 0 0 0 0 0 \n 13.0284 12.5216 17.9294 H 0 0 0 0 0 0 \n 12.8301 11.1572 15.8849 H 0 0 0 0 0 0 \n 14.3925 11.9309 15.9050 H 0 0 0 0 0 0 \n 15.6284 15.0923 12.1765 H 0 0 0 0 0 0 \n 17.0666 15.3108 13.1691 H 0 0 0 0 0 0 \n 18.1734 11.2730 10.7750 H 0 0 0 0 0 0 \n 18.3895 8.8241 10.5130 H 0 0 0 0 0 0 \n 16.5248 7.3291 11.1344 H 0 0 0 0 0 0 \n 14.1442 10.7598 12.1805 H 0 0 0 0 0 0 \n 11.9919 6.8025 11.2770 H 0 0 0 0 0 0 \n";
sdf = sdf + " 10.1959 5.1479 11.6999 H 0 0 0 0 0 0 \n 10.3761 5.9610 15.9029 H 0 0 0 0 0 0 \n 12.1968 7.6148 15.5210 H 0 0 0 0 0 0 \n 10.8370 10.6427 11.7910 H 0 0 0 0 0 0 \n 8.7610 9.2117 12.6132 H 0 0 0 0 0 0 \n 8.1973 9.7423 15.1340 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 36 1 0\n 1 37 1 0\n 1 38 1 0\n 2 3 1 0\n 2 39 1 0\n 2 40 1 0\n 3 4 1 0\n 3 7 1 0\n 4 5 2 0\n 4 29 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 41 1 0\n 9 42 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 34 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 43 1 0\n 15 16 2 0\n 15 44 1 0\n 16 17 1 0\n 16 45 1 0\n 17 18 2 0\n 17 19 1 0\n 18 46 1 0\n 19 20 1 0\n 19 35 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 47 1 0\n 24 25 2 0\n 24 48 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 49 1 0\n 27 50 1 0\n 29 30 2 0\n 29 33 1 0\n 30 31 1 0\n 30 51 1 0\n 31 32 2 0\n 31 52 1 0\n 32 33 1 0\n 32 53 1 0\nM END\n> <title>\n1442426\n> <dipole moment>\n6.190216\n> <xLogP>\n8.661000\n> <Point Group>\nC1\n> <Moments of Inertia>\n487.7384648.3 957.6098028.3 1294.7468268.3 \n> <thermodynamics dE, dH, S, dG, CP>\n291.6596378.3 292.2520458.3 195.9494488.3 233.8297278.3 113.9547658.3 \n\n$$$$\n1833801\n PCMODEL v9.1 1.00000 0.00000\n\n 48 51 0 0 0 0 1 V2000\n 13.5302 13.6355 9.9791 C 0 0 0 0 0 0 \n 12.4724 12.6845 10.4514 C 0 0 0 0 0 0 \n 12.5778 11.4121 10.2331 N 0 0 0 0 0 0 \n 11.5530 10.6035 10.6818 N 0 0 0 0 0 0 \n 10.2628 11.0888 11.0047 C 0 0 0 0 0 0 \n 10.1117 12.4008 11.3245 C 0 0 0 0 0 0 \n 11.3094 13.2694 11.2034 C 0 0 0 0 0 0 \n 11.3790 14.4045 11.6521 O 0 0 0 0 0 0 \n 8.8496 13.0580 11.7369 C 0 0 0 0 0 0 \n 8.4645 12.9890 13.0856 C 0 0 0 0 0 0 \n 7.2680 13.5699 13.5094 C 0 0 0 0 0 0 \n 6.4471 14.2252 12.5936 C 0 0 0 0 0 0 \n 6.8213 14.3033 11.2517 C 0 0 0 0 0 0 \n 8.0175 13.7230 10.8221 C 0 0 0 0 0 0 \n 8.4156 13.8326 9.1441 Cl 0 0 0 0 0 0 \n 9.1074 10.3046 11.0086 N 0 0 0 0 0 0 \n 8.8874 9.1816 10.2268 C 0 0 0 0 0 0 \n 9.6264 8.7532 9.3502 O 0 0 0 0 0 0 \n 7.5756 8.5110 10.4538 C 0 0 0 0 0 0 \n";
sdf = sdf + " 6.9532 7.8736 9.3738 C 0 0 0 0 0 0 \n 5.7213 7.2418 9.5491 C 0 0 0 0 0 0 \n 5.1132 7.2363 10.8042 C 0 0 0 0 0 0 \n 5.7378 7.8533 11.8884 C 0 0 0 0 0 0 \n 6.9701 8.4877 11.7181 C 0 0 0 0 0 0 \n 12.0116 9.2885 11.0378 C 0 0 0 0 0 0 \n 13.0235 8.6613 10.2850 C 0 0 0 0 0 0 \n 13.4993 7.3894 10.6197 C 0 0 0 0 0 0 \n 12.9737 6.7265 11.7233 C 0 0 0 0 0 0 \n 11.9830 7.3254 12.4959 C 0 0 0 0 0 0 \n 11.5099 8.5984 12.1573 C 0 0 0 0 0 0 \n 13.5555 5.1628 12.1436 Cl 0 0 0 0 0 0 \n 8.2681 10.7220 11.3904 H 0 0 0 0 0 0 \n 14.2910 13.1034 9.4012 H 0 0 0 0 0 0 \n 14.0080 14.1109 10.8399 H 0 0 0 0 0 0 \n 13.0769 14.4022 9.3449 H 0 0 0 0 0 0 \n 9.1004 12.4949 13.8183 H 0 0 0 0 0 0 \n 6.9805 13.5214 14.5576 H 0 0 0 0 0 0 \n 5.5183 14.6842 12.9255 H 0 0 0 0 0 0 \n 6.1769 14.8212 10.5450 H 0 0 0 0 0 0 \n 7.4273 7.8698 8.3938 H 0 0 0 0 0 0 \n 5.2397 6.7501 8.7074 H 0 0 0 0 0 0 \n 4.1553 6.7394 10.9394 H 0 0 0 0 0 0 \n 5.2675 7.8291 12.8685 H 0 0 0 0 0 0 \n 7.4549 8.9316 12.5828 H 0 0 0 0 0 0 \n 13.4294 9.1625 9.4089 H 0 0 0 0 0 0 \n 14.2709 6.9280 10.0105 H 0 0 0 0 0 0 \n 11.5765 6.8121 13.3625 H 0 0 0 0 0 0 \n 10.7546 9.0507 12.7919 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 4 5 1 0\n 4 25 1 0\n 5 6 2 0\n 5 16 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 36 1 0\n 11 12 2 0\n 11 37 1 0\n 12 13 1 0\n 12 38 1 0\n 13 14 2 0\n 13 39 1 0\n 14 15 1 0\n 16 17 1 0\n 16 32 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 40 1 0\n 21 22 2 0\n 21 41 1 0\n 22 23 1 0\n 22 42 1 0\n 23 24 2 0\n 23 43 1 0\n 24 44 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 45 1 0\n 27 28 2 0\n 27 46 1 0\n 28 29 1 0\n 28 31 1 0\n 29 30 2 0\n 29 47 1 0\n 30 48 1 0\nM END\n> <title>\n1833801\n> <dipole moment>\n8.644355\n> <xLogP>\n10.031000\n> <Point Group>\nC1\n> <Moments of Inertia>\n546.6134648.3 828.3936778.3 1173.7796638.3 \n> <thermodynamics dE, dH, S, dG, CP>\n359.3948368.3 359.9872748.3 183.1890268.3 305.3694468.3 102.6007698.3 \n\n$$$$\n1071428\n PCMODEL v9.1 1.00000 0.00000\n\n 48 50 0 0 0 0 1 V2000\n 13.7790 10.6034 6.5295 C 0 0 0 0 0 0 \n";
sdf = sdf + " 12.8969 11.0082 7.6733 C 0 0 0 0 0 0 \n 13.3286 11.9685 8.5963 C 0 0 0 0 0 0 \n 12.5172 12.3284 9.6755 C 0 0 0 0 0 0 \n 11.2683 11.7226 9.8508 C 0 0 0 0 0 0 \n 10.8366 10.7600 8.9332 C 0 0 0 0 0 0 \n 11.6499 10.3991 7.8563 C 0 0 0 0 0 0 \n 10.4289 12.0666 11.0061 C 0 0 0 0 0 0 \n 10.6317 11.6203 12.2586 C 0 0 0 0 0 0 \n 11.7001 10.6929 12.7880 C 0 0 0 0 0 0 \n 11.4884 10.6759 14.2325 N 0 0 0 0 0 0 \n 10.4016 11.4121 14.6476 C 0 0 0 0 0 0 \n 9.9792 11.5910 15.7755 O 0 0 0 0 0 0 \n 9.7903 12.0229 13.4059 C 0 0 0 0 0 0 \n 8.8025 12.7259 13.3449 O 0 0 0 0 0 0 \n 12.3995 10.0212 15.1604 C 0 0 0 0 0 0 \n 13.3264 10.9960 15.9092 C 0 0 0 0 0 0 \n 14.1172 10.2364 16.9767 C 0 0 0 0 0 0 \n 14.2905 11.7189 14.9683 C 0 0 0 0 0 0 \n 11.6583 9.3039 12.1932 C 0 0 0 0 0 0 \n 10.5784 8.4442 12.3841 C 0 0 0 0 0 0 \n 10.4932 7.2003 11.8609 N 0 0 0 0 0 0 \n 11.5299 6.7841 11.1046 C 0 0 0 0 0 0 \n 12.6512 7.5536 10.8514 C 0 0 0 0 0 0 \n 12.7147 8.8286 11.4058 C 0 0 0 0 0 0 \n 9.3873 12.9126 10.6719 O 0 0 0 0 0 0 \n 8.8495 13.1015 11.4709 H 0 0 0 0 0 0 \n 13.1825 10.2653 5.6757 H 0 0 0 0 0 0 \n 14.4443 9.7917 6.8396 H 0 0 0 0 0 0 \n 14.3851 11.4485 6.1868 H 0 0 0 0 0 0 \n 14.2957 12.4514 8.4734 H 0 0 0 0 0 0 \n 12.8612 13.0924 10.3683 H 0 0 0 0 0 0 \n 9.8678 10.2803 9.0559 H 0 0 0 0 0 0 \n 11.2982 9.6422 7.1587 H 0 0 0 0 0 0 \n 12.6829 11.1485 12.6207 H 0 0 0 0 0 0 \n 12.9809 9.2629 14.6247 H 0 0 0 0 0 0 \n 11.7749 9.4953 15.8933 H 0 0 0 0 0 0 \n 12.7186 11.7548 16.4177 H 0 0 0 0 0 0 \n 14.7543 9.4669 16.5272 H 0 0 0 0 0 0 \n 14.7588 10.9181 17.5450 H 0 0 0 0 0 0 \n 13.4418 9.7462 17.6860 H 0 0 0 0 0 0 \n 14.8679 11.0087 14.3669 H 0 0 0 0 0 0 \n 13.7518 12.3864 14.2890 H 0 0 0 0 0 0 \n 14.9972 12.3360 15.5336 H 0 0 0 0 0 0 \n 9.7185 8.7314 12.9843 H 0 0 0 0 0 0 \n 11.4317 5.7835 10.6934 H 0 0 0 0 0 0 \n 13.4545 7.1727 10.2307 H 0 0 0 0 0 0 \n 13.5840 9.4502 11.2031 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 31 1 0\n 4 5 2 0\n 4 32 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 33 1 0\n 7 34 1 0\n 8 9 2 0\n 8 26 1 0\n 9 10 1 0\n 9 14 1 0\n 10 11 1 0\n 10 20 1 0\n 10 35 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 2 0\n 16 17 1 0\n 16 36 1 0\n 16 37 1 0\n 17 18 1 0\n 17 19 1 0\n 17 38 1 0\n 18 39 1 0\n 18 40 1 0\n 18 41 1 0\n 19 42 1 0\n 19 43 1 0\n 19 44 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 45 1 0\n 22 23 2 0\n 23 24 1 0\n 23 46 1 0\n 24 25 2 0\n 24 47 1 0\n 25 48 1 0\n 26 27 1 0\nM END\n> <title>\n1071428\n";
sdf = sdf + "> <dipole moment>\n8.808831\n> <xLogP>\n6.451000\n> <Point Group>\nC1\n> <Moments of Inertia>\n298.7553108.3 565.1076058.3 628.5839238.3 \n> <thermodynamics dE, dH, S, dG, CP>\n313.5393988.3 314.1318368.3 169.6436468.3 263.5525828.3 93.6306468.3 \n\n$$$$\n69903\n PCMODEL v9.1 1.00000 0.00000\n\n 28 28 0 0 0 0 1 V2000\n 1.1191 5.7180 4.5021 C 0 0 0 0 0 0 \n 1.6015 5.9206 5.9344 C 0 0 0 0 0 0 \n 2.0437 4.6116 6.5774 C 0 0 0 0 0 0 \n 2.5789 7.0012 6.0557 N 0 0 0 0 0 0 \n 3.8466 7.1660 5.5688 C 0 0 0 0 0 0 \n 4.4318 8.2361 5.7057 O 0 0 0 0 0 0 \n 4.5356 6.0703 4.8765 C 0 0 0 0 0 0 \n 5.2697 5.1405 5.6164 C 0 0 0 0 0 0 \n 5.9688 4.1304 4.9511 C 0 0 0 0 0 0 \n 5.9530 4.0645 3.5502 C 0 0 0 0 0 0 \n 5.2415 5.0237 2.8174 C 0 0 0 0 0 0 \n 4.5409 6.0354 3.4802 C 0 0 0 0 0 0 \n 6.7003 2.9848 2.8978 C 0 0 0 0 0 0 \n 7.3282 2.1086 3.4701 O 0 0 0 0 0 0 \n 6.6361 3.0316 1.5541 O 0 0 0 0 0 0 \n 2.2448 7.8559 6.4871 H 0 0 0 0 0 0 \n 7.1772 2.2663 1.2664 H 0 0 0 0 0 0 \n 0.8241 6.6711 4.0504 H 0 0 0 0 0 0 \n 1.8885 5.2704 3.8685 H 0 0 0 0 0 0 \n 0.2506 5.0509 4.4813 H 0 0 0 0 0 0 \n 0.7407 6.2800 6.5133 H 0 0 0 0 0 0 \n 2.7713 4.0757 5.9635 H 0 0 0 0 0 0 \n 1.1842 3.9444 6.7055 H 0 0 0 0 0 0 \n 2.4861 4.7850 7.5639 H 0 0 0 0 0 0 \n 5.3001 5.2032 6.7014 H 0 0 0 0 0 0 \n 6.5337 3.4007 5.5290 H 0 0 0 0 0 0 \n 5.2335 4.9994 1.7300 H 0 0 0 0 0 0 \n 4.0075 6.7935 2.9118 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 1 0\n 2 4 1 0\n 2 21 1 0\n 3 22 1 0\n 3 23 1 0\n 3 24 1 0\n 4 5 1 0\n 4 16 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 8 25 1 0\n 9 10 2 0\n 9 26 1 0\n 10 11 1 0\n 10 13 1 0\n 11 12 2 0\n 11 27 1 0\n 12 28 1 0\n 13 14 2 0\n 13 15 1 0\n 15 17 1 0\nM END\n> <title>\n69903\n> <dipole moment>\n4.469994\n> <xLogP>\n2.358000\n> <Point Group>\nC1\n> <Moments of Inertia>\n73.7558828.3 265.0262158.3 277.6626898.3 \n> <thermodynamics dE, dH, S, dG, CP>\n165.0029458.3 165.5953678.3 124.9116448.3 128.3529668.3 56.5625888.3 \n\n$$$$\n310204\n PCMODEL v9.1 1.00000 0.00000\n\n 32 32 0 0 0 0 1 V2000\n 8.1073 5.3702 11.5225 C 0 0 0 0 0 0 \n 8.4832 5.9969 10.2117 C 0 0 0 0 0 0 \n 7.4868 6.5527 9.3956 C 0 0 0 0 0 0 \n 7.8148 7.1445 8.1732 C 0 0 0 0 0 0 \n 9.1617 7.1757 7.7541 C 0 0 0 0 0 0 \n 10.1540 6.6230 8.5668 C 0 0 0 0 0 0 \n 9.8149 6.0379 9.7895 C 0 0 0 0 0 0 \n 9.3844 7.7759 6.5371 O 0 0 0 0 0 0 \n 10.7266 7.8261 6.0717 C 0 0 0 0 0 0 \n";
sdf = sdf + " 6.8602 7.7093 7.2963 N 0 0 0 0 0 0 \n 5.5370 8.0004 7.5447 C 0 0 0 0 0 0 \n 4.9321 7.7386 8.5837 O 0 0 0 0 0 0 \n 4.7719 8.6095 6.3791 C 0 0 0 0 0 0 \n 4.3837 7.5544 5.3632 C 0 0 0 0 0 0 \n 5.5150 6.9160 4.5944 C 0 0 0 0 0 0 \n 6.6566 7.3299 4.4770 O 0 0 0 0 0 0 \n 5.1637 5.7466 4.0181 O 0 0 0 0 0 0 \n 3.1337 8.2751 4.0358 Br 0 0 0 0 0 0 \n 5.7672 10.1411 5.6844 Br 0 0 0 0 0 0 \n 7.2689 8.0416 6.4184 H 0 0 0 0 0 0 \n 5.9710 5.4429 3.5502 H 0 0 0 0 0 0 \n 8.9832 4.9659 12.0403 H 0 0 0 0 0 0 \n 7.4053 4.5462 11.3587 H 0 0 0 0 0 0 \n 7.6435 6.1148 12.1774 H 0 0 0 0 0 0 \n 6.4573 6.5052 9.7373 H 0 0 0 0 0 0 \n 11.2004 6.6307 8.2817 H 0 0 0 0 0 0 \n 10.6009 5.6133 10.4103 H 0 0 0 0 0 0 \n 10.7243 8.3324 5.1016 H 0 0 0 0 0 0 \n 11.3591 8.4090 6.7493 H 0 0 0 0 0 0 \n 11.1295 6.8192 5.9206 H 0 0 0 0 0 0 \n 3.8721 9.0777 6.7975 H 0 0 0 0 0 0 \n 3.8329 6.7535 5.8715 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 25 1 0\n 4 5 2 0\n 4 10 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 26 1 0\n 7 27 1 0\n 8 9 1 0\n 9 28 1 0\n 9 29 1 0\n 9 30 1 0\n 10 11 1 0\n 10 20 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 19 1 0\n 13 31 1 0\n 14 15 1 0\n 14 18 1 0\n 14 32 1 0\n 15 16 2 0\n 15 17 1 0\n 17 21 1 0\nM END\n> <title>\n310204\n> <dipole moment>\n4.594554\n> <xLogP>\n2.927000\n> <Point Group>\nC1\n> <Moments of Inertia>\n199.3057258.3 644.2705698.3 675.9603278.3 \n> <thermodynamics dE, dH, S, dG, CP>\n174.6367198.3 175.2291418.3 160.6071478.3 127.3441248.3 72.6053018.3 \n\n$$$$\n1766452\n PCMODEL v9.1 1.00000 0.00000\n\n 52 56 0 0 0 0 1 V2000\n 14.1386 9.6532 9.4949 C 0 0 0 0 0 0 \n 12.8745 8.8098 9.5414 C 0 0 0 0 0 0 \n 11.6210 9.6035 9.3119 C 0 0 0 0 0 0 \n 10.6056 9.8213 10.2267 C 0 0 0 0 0 0 \n 10.6438 9.2304 11.6012 C 0 0 0 0 0 0 \n 12.0826 8.7879 11.9451 C 0 0 0 0 0 0 \n 12.7226 8.1099 10.8141 N 0 0 0 0 0 0 \n 12.5463 6.7447 10.6060 C 0 0 0 0 0 0 \n 12.2261 5.9410 11.4692 O 0 0 0 0 0 0 \n 12.7659 6.4711 9.2833 N 0 0 0 0 0 0 \n 12.9450 7.6248 8.5715 C 0 0 0 0 0 0 \n 13.0932 7.7155 7.3569 O 0 0 0 0 0 0 \n 12.5727 5.1647 8.6839 C 0 0 0 0 0 0 \n 11.2789 5.0564 7.8609 C 0 0 0 0 0 0 \n 10.0279 5.4279 8.6205 C 0 0 0 0 0 0 \n 9.3447 6.6148 8.3193 C 0 0 0 0 0 0 \n 8.2060 6.9803 9.0380 C 0 0 0 0 0 0 \n 7.7357 6.1619 10.0618 C 0 0 0 0 0 0 \n 8.4045 4.9783 10.3679 C 0 0 0 0 0 0 \n 9.5448 4.6113 9.6508 C 0 0 0 0 0 0 \n 9.6069 10.5988 9.5833 C 0 0 0 0 0 0 \n 10.0465 10.8282 8.2776 C 0 0 0 0 0 0 \n 11.2714 10.2115 8.1357 N 0 0 0 0 0 0 \n 9.2929 11.5559 7.3509 C 0 0 0 0 0 0 \n 8.0543 12.0632 7.7680 C 0 0 0 0 0 0 \n 7.5838 11.8475 9.0628 C 0 0 0 0 0 0 \n";
sdf = sdf + " 8.3568 11.1157 9.9744 C 0 0 0 0 0 0 \n 6.3902 12.2921 9.5670 O 0 0 0 0 0 0 \n 5.5461 13.0165 8.6815 C 0 0 0 0 0 0 \n 11.8064 10.1845 7.2763 H 0 0 0 0 0 0 \n 14.1155 10.4545 10.2422 H 0 0 0 0 0 0 \n 15.0277 9.0430 9.6922 H 0 0 0 0 0 0 \n 14.2735 10.1184 8.5117 H 0 0 0 0 0 0 \n 9.9791 8.3584 11.6219 H 0 0 0 0 0 0 \n 10.2846 9.9454 12.3485 H 0 0 0 0 0 0 \n 12.6995 9.6603 12.1902 H 0 0 0 0 0 0 \n 12.0722 8.1255 12.8170 H 0 0 0 0 0 0 \n 12.5836 4.4039 9.4725 H 0 0 0 0 0 0 \n 13.4259 4.9737 8.0227 H 0 0 0 0 0 0 \n 11.3604 5.6850 6.9652 H 0 0 0 0 0 0 \n 11.1729 4.0292 7.4897 H 0 0 0 0 0 0 \n 9.6997 7.2740 7.5302 H 0 0 0 0 0 0 \n 7.6938 7.9106 8.8040 H 0 0 0 0 0 0 \n 6.8518 6.4495 10.6243 H 0 0 0 0 0 0 \n 8.0439 4.3434 11.1727 H 0 0 0 0 0 0 \n 10.0605 3.6911 9.9149 H 0 0 0 0 0 0 \n 9.6469 11.7238 6.3388 H 0 0 0 0 0 0 \n 7.4767 12.6276 7.0427 H 0 0 0 0 0 0 \n 7.9862 10.9446 10.9808 H 0 0 0 0 0 0 \n 4.6393 13.2874 9.2309 H 0 0 0 0 0 0 \n 6.0241 13.9444 8.3508 H 0 0 0 0 0 0 \n 5.2459 12.3993 7.8283 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 3 1 0\n 2 7 1 0\n 2 11 1 0\n 3 4 2 0\n 3 23 1 0\n 4 5 1 0\n 4 21 1 0\n 5 6 1 0\n 5 34 1 0\n 5 35 1 0\n 6 7 1 0\n 6 36 1 0\n 6 37 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 13 1 0\n 11 12 2 0\n 13 14 1 0\n 13 38 1 0\n 13 39 1 0\n 14 15 1 0\n 14 40 1 0\n 14 41 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 42 1 0\n 17 18 2 0\n 17 43 1 0\n 18 19 1 0\n 18 44 1 0\n 19 20 2 0\n 19 45 1 0\n 20 46 1 0\n 21 22 2 0\n 21 27 1 0\n 22 23 1 0\n 22 24 1 0\n 23 30 1 0\n 24 25 2 0\n 24 47 1 0\n 25 26 1 0\n 25 48 1 0\n 26 27 2 0\n 26 28 1 0\n 27 49 1 0\n 28 29 1 0\n 29 50 1 0\n 29 51 1 0\n 29 52 1 0\nM END\n> <title>\n1766452\n> <dipole moment>\n3.498752\n> <xLogP>\n5.154000\n> <Point Group>\nC1\n> <Moments of Inertia>\n312.8016978.3 634.1152958.3 748.2377938.3 \n> <thermodynamics dE, dH, S, dG, CP>\n288.9865728.3 289.5789798.3 166.7018288.3 239.8768318.3 98.1288838.3 \n\n$$$$\n194279\n PCMODEL v9.1 1.00000 0.00000\n\n";
sdf = sdf + " 41 43 0 0 0 0 1 V2000\n 12.0941 12.9498 6.2538 C 0 0 0 0 0 0 \n 12.2640 12.0456 7.2401 N 0 0 0 0 0 0 \n 11.0813 11.5717 7.6602 C 0 0 0 0 0 0 \n 9.8247 11.9073 7.1850 C 0 0 0 0 0 0 \n 9.7764 12.8519 6.1464 C 0 0 0 0 0 0 \n 10.9393 13.3781 5.6980 N 0 0 0 0 0 0 \n 8.5904 13.2894 5.5701 N 0 0 0 0 0 0 \n 8.8442 11.2198 7.8701 N 0 0 0 0 0 0 \n 9.4981 10.4841 8.7461 C 0 0 0 0 0 0 \n 10.8539 10.6486 8.6438 N 0 0 0 0 0 0 \n 11.8900 9.9922 9.4183 C 0 0 0 0 0 0 \n 12.7120 8.9995 8.6025 C 0 0 0 0 0 0 \n 12.9107 7.8505 9.5687 C 0 0 0 0 0 0 \n 11.6006 7.8665 10.3326 C 0 0 0 0 0 0 \n 11.2797 9.2590 10.5068 O 0 0 0 0 0 0 \n 11.6906 7.1724 11.6877 C 0 0 0 0 0 0 \n 10.4110 7.2041 12.3103 O 0 0 0 0 0 0 \n 10.1800 8.2201 13.5277 P 0 0 0 0 0 0 \n 11.0180 9.4583 13.5748 O 0 0 0 0 0 0 \n 8.6024 8.4792 13.4390 O 0 0 0 0 0 0 \n 10.2969 7.3337 14.8427 O 0 0 0 0 0 0 \n 11.7039 7.2599 15.5769 P 0 0 0 0 0 0 \n 12.8559 6.7598 14.7785 O 0 0 0 0 0 0 \n 11.8976 8.7142 16.2035 O 0 0 0 0 0 0 \n 11.3985 6.3899 16.8812 O 0 0 0 0 0 0 \n 13.1288 6.6109 8.9115 O 0 0 0 0 0 0 \n 13.9317 9.5062 8.2810 F 0 0 0 0 0 0 \n 7.7800 13.1368 6.1605 H 0 0 0 0 0 0 \n 8.6919 14.1980 5.1379 H 0 0 0 0 0 0 \n 8.0941 7.6493 13.4604 H 0 0 0 0 0 0 \n 12.0426 9.3962 15.5110 H 0 0 0 0 0 0 \n 12.2110 6.2281 17.3933 H 0 0 0 0 0 0 \n 13.9520 6.6980 8.3937 H 0 0 0 0 0 0 \n 13.0020 13.3931 5.8542 H 0 0 0 0 0 0 \n 9.0395 9.8227 9.4716 H 0 0 0 0 0 0 \n 12.5142 10.7792 9.8564 H 0 0 0 0 0 0 \n 12.2256 8.6792 7.6745 H 0 0 0 0 0 0 \n 13.7656 8.0512 10.2258 H 0 0 0 0 0 0 \n 10.7895 7.4131 9.7479 H 0 0 0 0 0 0 \n 12.4345 7.6609 12.3246 H 0 0 0 0 0 0 \n 11.9776 6.1234 11.5674 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 34 1 0\n 2 3 1 0\n 3 4 2 0\n 3 10 1 0\n 4 5 1 0\n 4 8 1 0\n 5 6 2 0\n 5 7 1 0\n 7 28 1 0\n 7 29 1 0\n 8 9 2 0\n 9 10 1 0\n 9 35 1 0\n 10 11 1 0\n 11 12 1 0\n 11 15 1 0\n 11 36 1 0\n 12 13 1 0\n 12 27 1 0\n 12 37 1 0\n 13 14 1 0\n 13 26 1 0\n 13 38 1 0\n 14 15 1 0\n 14 16 1 0\n 14 39 1 0\n 16 17 1 0\n 16 40 1 0\n 16 41 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 18 21 1 0\n 20 30 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 22 25 1 0\n 24 31 1 0\n 25 32 1 0\n 26 33 1 0\nM END\n> <title>\n194279\n> <dipole moment>\n4.470828\n> <xLogP>\n2.031000\n> <Point Group>\nC1\n> <Moments of Inertia>\n228.8877728.3 1160.5828868.3 1271.2845468.3 \n> <thermodynamics dE, dH, S, dG, CP>\n-124.2373128.3 -123.6448828.3 177.8579258.3 -176.6732338.3 97.0507208.3 \n\n$$$$\n";
sdf = sdf + "2083926\n PCMODEL v9.1 1.00000 0.00000\n\n 59 62 0 0 0 0 1 V2000\n 16.6780 6.4598 10.3232 C 0 0 0 0 0 0 \n 16.2009 7.7024 11.0491 C 0 0 0 0 0 0 \n 15.2740 7.2976 12.0624 O 0 0 0 0 0 0 \n 14.7609 8.3208 12.8038 C 0 0 0 0 0 0 \n 15.0504 9.4969 12.6245 O 0 0 0 0 0 0 \n 13.8168 7.8830 13.8360 C 0 0 0 0 0 0 \n 13.6167 6.5663 14.2534 C 0 0 0 0 0 0 \n 12.7020 6.5752 15.2727 N 0 0 0 0 0 0 \n 12.2945 7.8535 15.5312 C 0 0 0 0 0 0 \n 12.9504 8.7101 14.6505 C 0 0 0 0 0 0 \n 12.7170 10.1683 14.6459 C 0 0 0 0 0 0 \n 12.4177 10.7478 15.6951 O 0 0 0 0 0 0 \n 12.7688 10.9409 13.3293 C 0 0 0 0 0 0 \n 11.7518 11.9734 13.3526 N 0 0 0 0 0 0 \n 10.4157 11.7326 13.1873 C 0 0 0 0 0 0 \n 9.9347 10.6318 12.9365 O 0 0 0 0 0 0 \n 9.6330 13.0639 13.4130 C 0 0 0 0 0 0 \n 10.7626 13.9299 13.6935 N 0 0 0 0 0 0 \n 11.9596 13.2613 13.7204 C 0 0 0 0 0 0 \n 13.0159 13.7853 14.0310 O 0 0 0 0 0 0 \n 8.7240 13.0588 14.6524 C 0 0 0 0 0 0 \n 7.7778 14.0879 14.8400 C 0 0 0 0 0 0 \n 6.9650 14.1270 15.9753 C 0 0 0 0 0 0 \n 7.0905 13.1484 16.9557 C 0 0 0 0 0 0 \n 8.0319 12.1348 16.8040 C 0 0 0 0 0 0 \n 8.8453 12.0925 15.6678 C 0 0 0 0 0 0 \n 8.9098 13.4480 12.1113 C 0 0 0 0 0 0 \n 9.2910 14.5566 11.3328 C 0 0 0 0 0 0 \n 8.6052 14.8795 10.1587 C 0 0 0 0 0 0 \n 7.5294 14.1018 9.7395 C 0 0 0 0 0 0 \n 7.1388 12.9972 10.4901 C 0 0 0 0 0 0 \n 7.8223 12.6721 11.6633 C 0 0 0 0 0 0 \n 11.2937 8.1359 16.5980 C 0 0 0 0 0 0 \n 14.2219 5.2804 13.8057 C 0 0 0 0 0 0 \n 12.3787 5.7543 15.7701 H 0 0 0 0 0 0 \n 10.6845 14.8509 14.0989 H 0 0 0 0 0 0 \n 17.1502 5.7619 11.0227 H 0 0 0 0 0 0 \n 15.8338 5.9314 9.8680 H 0 0 0 0 0 0 \n 17.3971 6.7173 9.5406 H 0 0 0 0 0 0 \n 15.7050 8.3763 10.3416 H 0 0 0 0 0 0 \n 17.0544 8.2117 11.5104 H 0 0 0 0 0 0 \n 13.7508 11.4070 13.2218 H 0 0 0 0 0 0 \n 12.5454 10.2739 12.4919 H 0 0 0 0 0 0 \n 7.6605 14.8742 14.0959 H 0 0 0 0 0 0 \n 6.2372 14.9256 16.0945 H 0 0 0 0 0 0 \n 6.4621 13.1798 17.8418 H 0 0 0 0 0 0 \n 8.1431 11.3767 17.5755 H 0 0 0 0 0 0 \n 9.5804 11.2919 15.6053 H 0 0 0 0 0 0 \n 10.1293 15.1862 11.6233 H 0 0 0 0 0 0 \n 8.9144 15.7395 9.5696 H 0 0 0 0 0 0 \n 6.9976 14.3547 8.8260 H 0 0 0 0 0 0 \n 6.3022 12.3846 10.1634 H 0 0 0 0 0 0 \n 7.4986 11.7997 12.2313 H 0 0 0 0 0 0 \n 10.4969 8.7829 16.2176 H 0 0 0 0 0 0 \n 11.7732 8.6320 17.4476 H 0 0 0 0 0 0 \n 10.8268 7.2153 16.9637 H 0 0 0 0 0 0 \n 15.3127 5.3196 13.8868 H 0 0 0 0 0 0 \n 13.8755 4.4390 14.4153 H 0 0 0 0 0 0 \n 13.9510 5.0705 12.7663 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 37 1 0\n 1 38 1 0\n 1 39 1 0\n 2 3 1 0\n 2 40 1 0\n 2 41 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 10 1 0\n 7 8 1 0\n 7 34 1 0\n 8 9 1 0\n 8 35 1 0\n 9 10 2 0\n 9 33 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 42 1 0\n 13 43 1 0\n 14 15 1 0\n 14 19 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 17 21 1 0\n 17 27 1 0\n 18 19 1 0\n 18 36 1 0\n 19 20 2 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n";
sdf = sdf + " 22 44 1 0\n 23 24 2 0\n 23 45 1 0\n 24 25 1 0\n 24 46 1 0\n 25 26 2 0\n 25 47 1 0\n 26 48 1 0\n 27 28 2 0\n 27 32 1 0\n 28 29 1 0\n 28 49 1 0\n 29 30 2 0\n 29 50 1 0\n 30 31 1 0\n 30 51 1 0\n 31 32 2 0\n 31 52 1 0\n 32 53 1 0\n 33 54 1 0\n 33 55 1 0\n 33 56 1 0\n 34 57 1 0\n 34 58 1 0\n 34 59 1 0\nM END\n> <title>\n2083926\n> <dipole moment>\n5.153236\n> <xLogP>\n5.859000\n> <Point Group>\nC1\n> <Moments of Inertia>\n427.1757208.3 1206.9847418.3 1410.7330328.3 \n> <thermodynamics dE, dH, S, dG, CP>\n354.1674508.3 354.7598888.3 205.8488628.3 293.3860478.3 119.7879188.3 \n\n$$$$\n1909094\n PCMODEL v9.1 1.00000 0.00000\n\n 50 52 0 0 0 0 1 V2000\n 19.7704 10.7712 12.4801 C 0 0 0 0 0 0 \n 18.4176 11.4536 12.4255 C 0 0 0 0 0 0 \n 17.4959 10.5642 11.7835 O 0 0 0 0 0 0 \n 16.2394 11.0599 11.6608 C 0 0 0 0 0 0 \n 15.8632 12.1561 12.0447 O 0 0 0 0 0 0 \n 15.3533 10.0789 10.9776 C 0 0 0 0 0 0 \n 14.0282 10.4469 10.7246 C 0 0 0 0 0 0 \n 13.1530 9.5614 10.0815 C 0 0 0 0 0 0 \n 13.5779 8.2907 9.6766 C 0 0 0 0 0 0 \n 14.9102 7.9323 9.9412 C 0 0 0 0 0 0 \n 15.7916 8.8121 10.5825 C 0 0 0 0 0 0 \n 12.7489 7.3542 9.0310 N 0 0 0 0 0 0 \n 11.4214 7.4698 8.6743 C 0 0 0 0 0 0 \n 10.6216 6.5841 8.0397 C 0 0 0 0 0 0 \n 11.1803 5.3359 7.6303 C 0 0 0 0 0 0 \n 11.6715 4.3320 7.3146 N 0 0 0 0 0 0 \n 9.2760 6.9791 7.7844 C 0 0 0 0 0 0 \n 8.7367 8.1806 7.7948 N 0 0 0 0 0 0 \n 7.3765 8.1121 7.5126 C 0 0 0 0 0 0 \n 6.9092 6.8215 7.3325 C 0 0 0 0 0 0 \n 8.1921 5.6968 7.4868 S 0 0 0 0 0 0 \n 6.4325 9.2304 7.4360 C 0 0 0 0 0 0 \n 6.4208 10.2424 8.4176 C 0 0 0 0 0 0 \n 5.5178 11.3140 8.2868 C 0 0 0 0 0 0 \n 4.6194 11.3839 7.2147 C 0 0 0 0 0 0 \n 4.6490 10.3850 6.2400 C 0 0 0 0 0 0 \n 5.5458 9.3200 6.3491 C 0 0 0 0 0 0 \n 3.6871 12.5514 7.0789 C 0 0 0 0 0 0 \n 7.3627 10.2316 9.5923 C 0 0 0 0 0 0 \n 13.2135 6.4843 8.7786 H 0 0 0 0 0 0 \n 20.5117 11.4122 12.9651 H 0 0 0 0 0 0 \n 19.7037 9.8274 13.0313 H 0 0 0 0 0 0 \n 20.1195 10.5268 11.4713 H 0 0 0 0 0 0 \n 18.4955 12.3841 11.8519 H 0 0 0 0 0 0 \n 18.0724 11.6732 13.4421 H 0 0 0 0 0 0 \n 13.6645 11.4284 11.0244 H 0 0 0 0 0 0 \n 12.1368 9.9014 9.9085 H 0 0 0 0 0 0 \n 15.2823 6.9529 9.6474 H 0 0 0 0 0 0 \n 16.8140 8.4904 10.7650 H 0 0 0 0 0 0 \n 10.9878 8.4244 8.9652 H 0 0 0 0 0 0 \n 5.9014 6.4850 7.1323 H 0 0 0 0 0 0 \n 5.5158 12.1076 9.0329 H 0 0 0 0 0 0 \n 3.9813 10.4332 5.3826 H 0 0 0 0 0 0 \n 5.5580 8.5706 5.5607 H 0 0 0 0 0 0 \n 2.7572 12.2517 6.5844 H 0 0 0 0 0 0 \n 4.1619 13.3435 6.4918 H 0 0 0 0 0 0 \n 3.4169 12.9532 8.0612 H 0 0 0 0 0 0 \n 7.0676 10.9697 10.3462 H 0 0 0 0 0 0 \n 7.3569 9.2556 10.0883 H 0 0 0 0 0 0 \n 8.3786 10.4752 9.2660 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 3 1 0\n 2 34 1 0\n";
sdf = sdf + " 2 35 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 36 1 0\n 8 9 2 0\n 8 37 1 0\n 9 10 1 0\n 9 12 1 0\n 10 11 2 0\n 10 38 1 0\n 11 39 1 0\n 12 13 1 0\n 12 30 1 0\n 13 14 2 0\n 13 40 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 3 0\n 17 18 2 0\n 17 21 1 0\n 18 19 1 0\n 19 20 2 0\n 19 22 1 0\n 20 21 1 0\n 20 41 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 29 1 0\n 24 25 2 0\n 24 42 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 43 1 0\n 27 44 1 0\n 28 45 1 0\n 28 46 1 0\n 28 47 1 0\n 29 48 1 0\n 29 49 1 0\n 29 50 1 0\nM END\n> <title>\n1909094\n> <dipole moment>\n1.935000\n> <xLogP>\n7.994999\n> <Point Group>\nC1\n> <Moments of Inertia>\n356.6395268.3 1622.6839608.3 1952.8369148.3 \n> <thermodynamics dE, dH, S, dG, CP>\n345.0816658.3 345.6740728.3 197.3094948.3 286.8462528.3 104.9154368.3 \n\n$$$$\n1331781\n PCMODEL v9.1 1.00000 0.00000\n\n 55 57 0 0 0 0 1 V2000\n 14.8281 11.3319 16.3201 C 0 0 0 0 0 0 \n 13.6654 11.2387 15.3776 C 0 0 0 0 0 0 \n 12.3683 11.0947 15.8809 C 0 0 0 0 0 0 \n 11.2755 11.0151 15.0143 C 0 0 0 0 0 0 \n 11.4571 11.0917 13.6269 C 0 0 0 0 0 0 \n 12.7601 11.2182 13.1267 C 0 0 0 0 0 0 \n 13.8532 11.2960 13.9934 C 0 0 0 0 0 0 \n 10.2708 11.0160 12.6938 C 0 0 0 0 0 0 \n 10.2480 12.1366 11.7017 N 0 0 0 0 0 0 \n 9.9759 11.6412 10.3172 C 0 0 0 0 0 0 \n 11.1671 10.9032 9.7205 C 0 0 0 0 0 0 \n 11.3181 9.6895 9.8917 O 0 0 0 0 0 0 \n 12.0987 11.5718 8.9681 N 0 0 0 0 0 0 \n 12.0499 12.9053 8.5537 C 0 0 0 0 0 0 \n 12.1574 13.9432 9.4775 C 0 0 0 0 0 0 \n 12.1227 15.2666 9.0208 C 0 0 0 0 0 0 \n 11.9987 15.5536 7.6548 C 0 0 0 0 0 0 \n 11.9247 14.5038 6.7387 C 0 0 0 0 0 0 \n 11.9624 13.1814 7.1867 C 0 0 0 0 0 0 \n 12.2502 16.3667 9.9799 N 0 3 0 0 0 0 \n 11.9180 17.5001 9.6038 O 0 0 0 0 0 0 \n 12.7211 16.1036 11.0961 O 0 5 0 0 0 0 \n 9.2023 13.4301 12.1025 S 0 0 0 0 0 0 \n 9.4509 14.4958 11.1529 O 0 0 0 0 0 0 \n 7.8763 12.8621 12.2392 O 0 0 0 0 0 0 \n 9.7460 13.9923 13.6904 C 0 0 0 0 0 0 \n 11.0223 14.5407 13.8225 C 0 0 0 0 0 0 \n 11.4534 14.9894 15.0711 C 0 0 0 0 0 0 \n 10.6145 14.8933 16.1894 C 0 0 0 0 0 0 \n 9.3248 14.3665 16.0371 C 0 0 0 0 0 0 \n 8.8885 13.9131 14.7907 C 0 0 0 0 0 0 \n 11.0763 15.4079 17.5209 C 0 0 0 0 0 0 \n 12.7347 10.9481 8.4832 H 0 0 0 0 0 0 \n 15.7761 11.4281 15.7807 H 0 0 0 0 0 0 \n 14.8853 10.4313 16.9398 H 0 0 0 0 0 0 \n";
sdf = sdf + " 14.7191 12.2084 16.9670 H 0 0 0 0 0 0 \n 12.1997 11.0497 16.9545 H 0 0 0 0 0 0 \n 10.2788 10.9105 15.4371 H 0 0 0 0 0 0 \n 12.9343 11.2627 12.0547 H 0 0 0 0 0 0 \n 14.8519 11.4031 13.5765 H 0 0 0 0 0 0 \n 10.3078 10.0405 12.1964 H 0 0 0 0 0 0 \n 9.3360 10.9983 13.2667 H 0 0 0 0 0 0 \n 9.6923 12.4556 9.6445 H 0 0 0 0 0 0 \n 9.1228 10.9508 10.3273 H 0 0 0 0 0 0 \n 12.2702 13.7240 10.5361 H 0 0 0 0 0 0 \n 11.9708 16.5802 7.2946 H 0 0 0 0 0 0 \n 11.8377 14.7159 5.6751 H 0 0 0 0 0 0 \n 11.9019 12.3734 6.4607 H 0 0 0 0 0 0 \n 11.6882 14.6130 12.9679 H 0 0 0 0 0 0 \n 12.4515 15.4126 15.1654 H 0 0 0 0 0 0 \n 8.6516 14.3091 16.8899 H 0 0 0 0 0 0 \n 7.8840 13.5090 14.6891 H 0 0 0 0 0 0 \n 10.5375 14.9200 18.3399 H 0 0 0 0 0 0 \n 12.1423 15.2038 17.6664 H 0 0 0 0 0 0 \n 10.9081 16.4875 17.5834 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 34 1 0\n 1 35 1 0\n 1 36 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 37 1 0\n 4 5 2 0\n 4 38 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 39 1 0\n 7 40 1 0\n 8 9 1 0\n 8 41 1 0\n 8 42 1 0\n 9 10 1 0\n 9 23 1 0\n 10 11 1 0\n 10 43 1 0\n 10 44 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 33 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 45 1 0\n 16 17 2 0\n 16 20 1 0\n 17 18 1 0\n 17 46 1 0\n 18 19 2 0\n 18 47 1 0\n 19 48 1 0\n 20 21 2 0\n 20 22 1 0\n 23 24 2 0\n 23 25 2 0\n 23 26 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 27 49 1 0\n 28 29 2 0\n 28 50 1 0\n 29 30 1 0\n 29 32 1 0\n 30 31 2 0\n 30 51 1 0\n 31 52 1 0\n 32 53 1 0\n 32 54 1 0\n 32 55 1 0\nM END\n> <title>\n1331781\n> <MMFF94 energy>\n39.037737\n> <dipole moment>\n3.811021\n> <xLogP>\n1.847000\n> <Point Group>\nC1\n> <Moments of Inertia>\n466.9093328.3 822.1163338.3 930.6782848.3 \n> <thermodynamics dE, dH, S, dG, CP>\n324.8480838.3 325.4404918.3 201.9020088.3 265.2434088.3 112.7330558.3 \n\n$$$$\n249156\n PCMODEL v9.1 1.00000 0.00000\n\n 32 32 0 0 0 0 1 V2000\n 2.7594 4.9309 9.8169 C 0 0 0 0 0 0 \n 3.6621 4.5716 8.6727 C 0 0 0 0 0 0 \n";
sdf = sdf + " 4.9390 5.1410 8.5669 C 0 0 0 0 0 0 \n 5.7707 4.8214 7.4920 C 0 0 0 0 0 0 \n 5.3131 3.9394 6.5111 C 0 0 0 0 0 0 \n 4.0390 3.3722 6.5956 C 0 0 0 0 0 0 \n 3.2147 3.6946 7.6744 C 0 0 0 0 0 0 \n 6.3566 3.5048 5.1369 S 0 0 0 0 0 0 \n 7.6415 4.1474 5.3353 O 0 0 0 0 0 0 \n 6.2646 2.0662 4.9836 O 0 0 0 0 0 0 \n 5.6080 4.1946 3.8631 O 0 0 0 0 0 0 \n 5.9511 5.5299 3.5142 C 0 0 0 0 0 0 \n 5.0616 5.9536 2.3501 C 0 0 0 0 0 0 \n 5.4522 7.2856 1.7052 C 0 0 0 0 0 0 \n 5.2539 8.4998 2.6038 C 0 0 0 0 0 0 \n 6.2062 8.4911 3.6553 O 0 0 0 0 0 0 \n 6.1061 9.3296 4.1395 H 0 0 0 0 0 0 \n 2.0638 5.7186 9.5115 H 0 0 0 0 0 0 \n 3.3350 5.2858 10.6781 H 0 0 0 0 0 0 \n 2.1871 4.0572 10.1462 H 0 0 0 0 0 0 \n 5.2963 5.8329 9.3271 H 0 0 0 0 0 0 \n 6.7637 5.2612 7.4311 H 0 0 0 0 0 0 \n 3.6888 2.6788 5.8339 H 0 0 0 0 0 0 \n 2.2223 3.2524 7.7377 H 0 0 0 0 0 0 \n 5.7889 6.1733 4.3834 H 0 0 0 0 0 0 \n 7.0050 5.5680 3.2191 H 0 0 0 0 0 0 \n 4.0168 5.9876 2.6839 H 0 0 0 0 0 0 \n 5.0953 5.1719 1.5799 H 0 0 0 0 0 0 \n 6.4994 7.2316 1.3835 H 0 0 0 0 0 0 \n 4.8409 7.4190 0.8048 H 0 0 0 0 0 0 \n 4.2478 8.5143 3.0343 H 0 0 0 0 0 0 \n 5.3998 9.4156 2.0220 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 21 1 0\n 4 5 2 0\n 4 22 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 23 1 0\n 7 24 1 0\n 8 9 2 0\n 8 10 2 0\n 8 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 25 1 0\n 12 26 1 0\n 13 14 1 0\n 13 27 1 0\n 13 28 1 0\n 14 15 1 0\n 14 29 1 0\n 14 30 1 0\n 15 16 1 0\n 15 31 1 0\n 15 32 1 0\n 16 17 1 0\nM END\n> <title>\n249156\n> <dipole moment>\n7.256791\n> <xLogP>\n4.878000\n> <Point Group>\nC1\n> <Moments of Inertia>\n137.2969218.3 309.6260688.3 381.2235728.3 \n> <thermodynamics dE, dH, S, dG, CP>\n192.3694618.3 192.9618848.3 140.5363468.3 151.0609748.3 62.8176698.3 \n\n$$$$\n1658481\n PCMODEL v9.1 1.00000 0.00000\n\n 55 58 0 0 0 0 1 V2000\n 11.2668 11.4666 5.1451 C 0 0 0 0 0 0 \n 11.2126 11.4202 6.6470 C 0 0 0 0 0 0 \n 10.3377 10.5531 7.3262 C 0 0 0 0 0 0 \n 10.3267 10.5415 8.7353 C 0 0 0 0 0 0 \n 11.1583 11.3779 9.4858 C 0 0 0 0 0 0 \n 12.0295 12.2254 8.7901 C 0 0 0 0 0 0 \n 12.0560 12.2512 7.3931 C 0 0 0 0 0 0 \n 11.2073 11.3955 10.8960 N 0 0 0 0 0 0 \n 10.6001 10.5400 11.7951 C 0 0 0 0 0 0 \n 10.0592 10.8327 12.9803 C 0 0 0 0 0 0 \n 9.5625 9.6034 13.6248 C 0 0 0 0 0 0 \n 8.9698 9.5222 14.6861 O 0 0 0 0 0 0 \n 9.9151 8.5876 12.7798 N 0 0 0 0 0 0 \n 10.5674 9.0506 11.6637 C 0 0 0 0 0 0 \n 11.0451 8.3819 10.7643 O 0 0 0 0 0 0 \n 9.7440 7.1799 13.0882 C 0 0 0 0 0 0 \n 10.5483 6.7227 14.3156 C 0 0 0 0 0 0 \n 12.0078 7.1142 14.2982 C 0 0 0 0 0 0 \n 12.8508 6.7249 13.2493 C 0 0 0 0 0 0 \n";
sdf = sdf + " 14.1945 7.1034 13.2430 C 0 0 0 0 0 0 \n 14.7128 7.8628 14.2897 C 0 0 0 0 0 0 \n 13.8876 8.2457 15.3440 C 0 0 0 0 0 0 \n 12.5419 7.8759 15.3482 C 0 0 0 0 0 0 \n 9.9341 12.3723 13.7145 S 0 0 0 0 0 0 \n 11.1164 12.1284 15.0287 C 0 0 0 0 0 0 \n 10.6747 11.8180 16.3194 C 0 0 0 0 0 0 \n 11.5958 11.6134 17.3499 C 0 0 0 0 0 0 \n 12.9598 11.7271 17.0906 C 0 0 0 0 0 0 \n 13.4102 12.0462 15.8110 C 0 0 0 0 0 0 \n 12.4888 12.2476 14.7801 C 0 0 0 0 0 0 \n 14.0959 11.4624 18.3544 Cl 0 0 0 0 0 0 \n 9.4147 9.6289 6.5791 C 0 0 0 0 0 0 \n 11.2760 12.3505 11.2425 H 0 0 0 0 0 0 \n 12.0064 12.1930 4.7917 H 0 0 0 0 0 0 \n 10.2945 11.7618 4.7381 H 0 0 0 0 0 0 \n 11.5492 10.4883 4.7435 H 0 0 0 0 0 0 \n 9.6376 9.8683 9.2357 H 0 0 0 0 0 0 \n 12.7130 12.8719 9.3351 H 0 0 0 0 0 0 \n 12.7504 12.9225 6.8929 H 0 0 0 0 0 0 \n 10.0207 6.5832 12.2120 H 0 0 0 0 0 0 \n 8.6787 7.0085 13.2812 H 0 0 0 0 0 0 \n 10.0747 7.1275 15.2188 H 0 0 0 0 0 0 \n 10.4800 5.6315 14.4071 H 0 0 0 0 0 0 \n 12.4694 6.1346 12.4186 H 0 0 0 0 0 0 \n 14.8362 6.8045 12.4180 H 0 0 0 0 0 0 \n 15.7602 8.1521 14.2848 H 0 0 0 0 0 0 \n 14.2923 8.8302 16.1660 H 0 0 0 0 0 0 \n 11.9128 8.1892 16.1793 H 0 0 0 0 0 0 \n 9.6113 11.7147 16.5285 H 0 0 0 0 0 0 \n 11.2409 11.3620 18.3459 H 0 0 0 0 0 0 \n 14.4741 12.1338 15.6070 H 0 0 0 0 0 0 \n 12.8554 12.4912 13.7859 H 0 0 0 0 0 0 \n 8.8102 9.0229 7.2623 H 0 0 0 0 0 0 \n 8.7258 10.2051 5.9534 H 0 0 0 0 0 0 \n 9.9908 8.9410 5.9521 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 34 1 0\n 1 35 1 0\n 1 36 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 32 1 0\n 4 5 2 0\n 4 37 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 38 1 0\n 7 39 1 0\n 8 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 24 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 16 1 0\n 14 15 2 0\n 16 17 1 0\n 16 40 1 0\n 16 41 1 0\n 17 18 1 0\n 17 42 1 0\n 17 43 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 44 1 0\n 20 21 2 0\n 20 45 1 0\n 21 22 1 0\n 21 46 1 0\n 22 23 2 0\n 22 47 1 0\n 23 48 1 0\n 24 25 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 49 1 0\n 27 28 2 0\n 27 50 1 0\n 28 29 1 0\n 28 31 1 0\n 29 30 2 0\n 29 51 1 0\n 30 52 1 0\n 32 53 1 0\n 32 54 1 0\n 32 55 1 0\nM END\n> <title>\n1658481\n> <dipole moment>\n2.121331\n> <xLogP>\n";
sdf = sdf + "9.422000\n> <Point Group>\nC1\n> <Moments of Inertia>\n435.4155588.3 1147.9281018.3 1264.6683358.3 \n> <thermodynamics dE, dH, S, dG, CP>\n345.4885258.3 346.0809638.3 199.1738138.3 286.6972968.3 112.4447338.3 \n\n$$$$\n398268\n PCMODEL v9.1 1.00000 0.00000\n\n 55 59 0 0 0 0 1 V2000\n 8.3364 13.0027 12.8879 C 0 0 0 0 0 0 \n 7.5775 11.7255 12.5307 C 0 0 0 0 0 0 \n 7.1463 10.9952 13.7267 N 0 0 0 0 0 0 \n 8.0209 11.0460 14.8958 C 0 0 0 0 0 0 \n 9.4581 11.3844 14.5136 C 0 0 0 0 0 0 \n 9.5265 12.7608 13.8387 C 0 0 0 0 0 0 \n 10.9040 13.1147 13.2319 C 0 0 0 0 0 0 \n 11.4758 12.2916 12.0630 C 0 0 0 0 0 0 \n 12.5865 13.0275 11.5145 O 0 0 0 0 0 0 \n 12.4121 12.9597 10.1018 C 0 0 0 0 0 0 \n 10.9189 12.8976 9.9474 C 0 0 0 0 0 0 \n 10.5008 12.0674 11.0323 O 0 0 0 0 0 0 \n 12.0291 10.9599 12.4589 C 0 0 0 0 0 0 \n 13.0437 10.6115 13.3327 C 0 0 0 0 0 0 \n 13.1610 9.1947 13.3374 C 0 0 0 0 0 0 \n 13.9887 8.2820 14.0185 C 0 0 0 0 0 0 \n 13.8332 6.9107 13.7845 C 0 0 0 0 0 0 \n 12.8724 6.4468 12.8882 C 0 0 0 0 0 0 \n 12.0410 7.3347 12.1990 C 0 0 0 0 0 0 \n 12.2110 8.7017 12.4447 C 0 0 0 0 0 0 \n 11.5531 9.7866 11.9188 N 0 0 0 0 0 0 \n 5.8962 10.3996 13.8865 C 0 0 0 0 0 0 \n 5.4603 10.0269 14.9739 O 0 0 0 0 0 0 \n 5.0421 10.1915 12.6960 C 0 0 0 0 0 0 \n 5.5141 9.4665 11.5959 C 0 0 0 0 0 0 \n 4.6817 9.2628 10.4947 C 0 0 0 0 0 0 \n 3.3807 9.7696 10.5000 C 0 0 0 0 0 0 \n 2.9038 10.4721 11.6083 C 0 0 0 0 0 0 \n 3.7313 10.6774 12.7126 C 0 0 0 0 0 0 \n 10.8056 9.7449 11.2394 H 0 0 0 0 0 0 \n 7.6322 13.6772 13.3951 H 0 0 0 0 0 0 \n 8.6420 13.5317 11.9796 H 0 0 0 0 0 0 \n 6.7162 11.9901 11.9109 H 0 0 0 0 0 0 \n 8.2129 11.0479 11.9505 H 0 0 0 0 0 0 \n 7.9841 10.0785 15.4096 H 0 0 0 0 0 0 \n 7.6152 11.7990 15.5824 H 0 0 0 0 0 0 \n 10.0971 11.3729 15.4038 H 0 0 0 0 0 0 \n 9.8180 10.5992 13.8465 H 0 0 0 0 0 0 \n 9.3949 13.4947 14.6494 H 0 0 0 0 0 0 \n 10.8334 14.1589 12.8923 H 0 0 0 0 0 0 \n 11.6436 13.1447 14.0444 H 0 0 0 0 0 0 \n 12.8954 12.0466 9.7372 H 0 0 0 0 0 0 \n 12.8634 13.8262 9.6124 H 0 0 0 0 0 0 \n 10.4596 13.8833 10.0791 H 0 0 0 0 0 0 \n 10.5981 12.4744 8.9925 H 0 0 0 0 0 0 \n 13.6392 11.3082 13.9086 H 0 0 0 0 0 0 \n 14.7391 8.6359 14.7189 H 0 0 0 0 0 0 \n 14.4692 6.2021 14.3091 H 0 0 0 0 0 0 \n 12.7666 5.3773 12.7214 H 0 0 0 0 0 0 \n 11.2942 6.9705 11.5018 H 0 0 0 0 0 0 \n 6.5174 9.0498 11.6027 H 0 0 0 0 0 0 \n 5.0412 8.6995 9.6373 H 0 0 0 0 0 0 \n 2.7308 9.6045 9.6439 H 0 0 0 0 0 0 \n 1.8848 10.8509 11.6158 H 0 0 0 0 0 0 \n 3.3583 11.2091 13.5848 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 1 0\n 2 33 1 0\n 2 34 1 0\n 3 4 1 0\n 3 22 1 0\n 4 5 1 0\n 4 35 1 0\n 4 36 1 0\n 5 6 1 0\n 5 37 1 0\n 5 38 1 0\n 6 7 1 0\n 6 39 1 0\n 7 8 1 0\n 7 40 1 0\n 7 41 1 0\n 8 9 1 0\n 8 12 1 0\n 8 13 1 0\n 9 10 1 0\n 10 11 1 0\n 10 42 1 0\n 10 43 1 0\n 11 12 1 0\n 11 44 1 0\n 11 45 1 0\n 13 14 2 0\n 13 21 1 0\n";
sdf = sdf + " 14 15 1 0\n 14 46 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 47 1 0\n 17 18 2 0\n 17 48 1 0\n 18 19 1 0\n 18 49 1 0\n 19 20 2 0\n 19 50 1 0\n 20 21 1 0\n 21 30 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 2 0\n 24 29 1 0\n 25 26 1 0\n 25 51 1 0\n 26 27 2 0\n 26 52 1 0\n 27 28 1 0\n 27 53 1 0\n 28 29 2 0\n 28 54 1 0\n 29 55 1 0\nM END\n> <title>\n398268\n> <MMFF94 energy>\n51.402594\n> <dipole moment>\n7.030046\n> <xLogP>\n3.307000\n> <Point Group>\nC1\n> <Moments of Inertia>\n353.2650768.3 875.5980228.3 990.1666878.3 \n> <thermodynamics dE, dH, S, dG, CP>\n353.3211068.3 353.9135448.3 172.3745278.3 302.5200818.3 98.6816418.3 \n\n$$$$\n1408388\n PCMODEL v9.1 1.00000 0.00000\n\n 62 65 0 0 0 0 1 V2000\n 13.7325 25.8396 19.2370 C 0 0 0 0 0 0 \n 14.0241 25.0455 17.9763 C 0 0 0 0 0 0 \n 13.3826 23.7769 18.0968 O 0 0 0 0 0 0 \n 13.5028 22.9179 17.0403 C 0 0 0 0 0 0 \n 14.2227 23.1484 15.8697 C 0 0 0 0 0 0 \n 14.2575 22.1793 14.8570 C 0 0 0 0 0 0 \n 13.5797 20.9691 15.0063 C 0 0 0 0 0 0 \n 12.8540 20.7426 16.1793 C 0 0 0 0 0 0 \n 12.8216 21.7093 17.1890 C 0 0 0 0 0 0 \n 13.5464 19.9678 14.0166 N 0 0 0 0 0 0 \n 14.4256 19.8184 12.9560 C 0 0 0 0 0 0 \n 15.3876 20.5402 12.7059 O 0 0 0 0 0 0 \n 14.0672 18.6598 12.0358 C 0 0 0 0 0 0 \n 13.9417 17.3291 12.7385 C 0 0 0 0 0 0 \n 15.0455 16.7539 13.3740 C 0 0 0 0 0 0 \n 14.9275 15.5136 14.0093 C 0 0 0 0 0 0 \n 13.7094 14.8165 14.0356 C 0 0 0 0 0 0 \n 12.6146 15.4002 13.3943 C 0 0 0 0 0 0 \n 12.7250 16.6401 12.7524 C 0 0 0 0 0 0 \n 13.6876 13.5510 14.6515 N 0 0 0 0 0 0 \n 12.7465 12.5427 14.5970 C 0 0 0 0 0 0 \n 12.4641 11.6401 15.5343 C 0 0 0 0 0 0 \n 11.4312 10.7083 15.0636 C 0 0 0 0 0 0 \n 10.9658 9.7979 15.7268 O 0 0 0 0 0 0 \n 11.1380 11.1119 13.7788 N 0 0 0 0 0 0 \n 11.9316 12.1792 13.3963 C 0 0 0 0 0 0 \n 12.0174 12.6995 12.2969 O 0 0 0 0 0 0 \n 10.2030 10.4706 12.9269 C 0 0 0 0 0 0 \n 9.9975 9.0856 12.9980 C 0 0 0 0 0 0 \n 9.0797 8.4542 12.1557 C 0 0 0 0 0 0 \n 8.3511 9.2014 11.2329 C 0 0 0 0 0 0 \n 8.5333 10.5860 11.1493 C 0 0 0 0 0 0 \n 9.4599 11.2133 11.9948 C 0 0 0 0 0 0 \n 7.7309 11.3322 10.1622 C 0 0 0 0 0 0 \n 6.9938 10.7905 9.3503 O 0 0 0 0 0 0 \n 7.9125 12.6706 10.2980 O 0 0 0 0 0 0 \n 7.1610 13.4534 9.3691 C 0 0 0 0 0 0 \n 13.1528 11.5329 17.0827 Cl 0 0 0 0 0 0 \n 12.9101 19.1976 14.1853 H 0 0 0 0 0 0 \n 14.2842 13.5159 15.4764 H 0 0 0 0 0 0 \n 14.2030 26.8258 19.1934 H 0 0 0 0 0 0 \n 12.6533 25.9684 19.3710 H 0 0 0 0 0 0 \n 14.1027 25.3096 20.1208 H 0 0 0 0 0 0 \n 15.1079 24.9151 17.8784 H 0 0 0 0 0 0 \n 13.6301 25.5917 17.1114 H 0 0 0 0 0 0 \n 14.7688 24.0709 15.7036 H 0 0 0 0 0 0 \n 14.8160 22.4066 13.9534 H 0 0 0 0 0 0 \n 12.3100 19.8145 16.3310 H 0 0 0 0 0 0 \n 12.2577 21.5194 18.0990 H 0 0 0 0 0 0 \n 13.1345 18.9208 11.5210 H 0 0 0 0 0 0 \n 14.8391 18.5745 11.2612 H 0 0 0 0 0 0 \n 16.0113 17.2574 13.3682 H 0 0 0 0 0 0 \n";
sdf = sdf + " 15.8136 15.0834 14.4713 H 0 0 0 0 0 0 \n 11.6461 14.9106 13.3796 H 0 0 0 0 0 0 \n 11.8495 17.0485 12.2512 H 0 0 0 0 0 0 \n 10.5542 8.4676 13.6997 H 0 0 0 0 0 0 \n 8.9343 7.3781 12.2202 H 0 0 0 0 0 0 \n 7.6382 8.6987 10.5809 H 0 0 0 0 0 0 \n 9.5974 12.2902 11.9269 H 0 0 0 0 0 0 \n 7.3832 14.5075 9.5569 H 0 0 0 0 0 0 \n 7.4536 13.2154 8.3417 H 0 0 0 0 0 0 \n 6.0878 13.2944 9.5141 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 41 1 0\n 1 42 1 0\n 1 43 1 0\n 2 3 1 0\n 2 44 1 0\n 2 45 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 46 1 0\n 6 7 2 0\n 6 47 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 8 48 1 0\n 9 49 1 0\n 10 11 1 0\n 10 39 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 50 1 0\n 13 51 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 52 1 0\n 16 17 2 0\n 16 53 1 0\n 17 18 1 0\n 17 20 1 0\n 18 19 2 0\n 18 54 1 0\n 19 55 1 0\n 20 21 1 0\n 20 40 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 38 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 28 29 2 0\n 28 33 1 0\n 29 30 1 0\n 29 56 1 0\n 30 31 2 0\n 30 57 1 0\n 31 32 1 0\n 31 58 1 0\n 32 33 2 0\n 32 34 1 0\n 33 59 1 0\n 34 35 2 0\n 34 36 1 0\n 36 37 1 0\n 37 60 1 0\n 37 61 1 0\n 37 62 1 0\nM END\n> <title>\n1408388\n> <dipole moment>\n2.599414\n> <xLogP>\n6.888000\n> <Point Group>\nC1\n> <Moments of Inertia>\n601.5090948.3 2931.4958508.3 3184.6972668.3 \n> <thermodynamics dE, dH, S, dG, CP>\n407.9595648.3 408.5520028.3 229.7634588.3 340.0480358.3 131.2625438.3 \n\n$$$$\n400388\n PCMODEL v9.1 1.00000 0.00000\n\n 51 54 0 0 0 0 1 V2000\n 16.3337 10.1919 6.7429 C 0 0 0 0 0 0 \n 16.6932 9.6759 8.0184 O 0 0 0 0 0 0 \n 15.8380 9.9344 9.0526 C 0 0 0 0 0 0 \n 16.2317 9.4098 10.2828 C 0 0 0 0 0 0 \n 15.4474 9.6031 11.4244 C 0 0 0 0 0 0 \n 14.2345 10.3024 11.3567 C 0 0 0 0 0 0 \n";
sdf = sdf + " 13.8687 10.8574 10.1233 C 0 0 0 0 0 0 \n 14.6545 10.6644 8.9780 C 0 0 0 0 0 0 \n 13.5230 10.5356 12.5666 N 0 0 0 0 0 0 \n 12.1536 10.7492 12.4110 N 0 0 0 0 0 0 \n 11.4872 11.9461 12.3559 C 0 0 0 0 0 0 \n 10.1883 11.8211 12.2758 N 0 0 0 0 0 0 \n 9.9700 10.4623 12.3436 C 0 0 0 0 0 0 \n 8.7532 9.9037 12.2861 C 0 0 0 0 0 0 \n 7.4283 10.5383 12.1542 C 0 0 0 0 0 0 \n 7.1233 11.7747 12.7337 C 0 0 0 0 0 0 \n 5.8416 12.3243 12.6152 C 0 0 0 0 0 0 \n 4.8422 11.6437 11.9170 C 0 0 0 0 0 0 \n 5.1305 10.3951 11.3629 C 0 0 0 0 0 0 \n 6.4126 9.8469 11.4811 C 0 0 0 0 0 0 \n 3.1965 12.3099 11.7561 S 0 0 0 0 0 0 \n 3.5768 13.8620 10.9008 C 0 0 0 0 0 0 \n 11.2573 9.7258 12.4798 C 0 0 0 0 0 0 \n 11.4279 8.5346 12.6573 O 0 0 0 0 0 0 \n 12.1548 13.2675 12.3452 C 0 0 0 0 0 0 \n 13.3495 13.5235 13.0247 C 0 0 0 0 0 0 \n 13.9258 14.7960 12.9780 C 0 0 0 0 0 0 \n 13.3060 15.8212 12.2652 C 0 0 0 0 0 0 \n 12.1044 15.5802 11.6028 C 0 0 0 0 0 0 \n 11.5274 14.3096 11.6466 C 0 0 0 0 0 0 \n 13.6776 9.7467 13.2016 H 0 0 0 0 0 0 \n 17.1126 9.8988 6.0325 H 0 0 0 0 0 0 \n 15.3875 9.7636 6.3956 H 0 0 0 0 0 0 \n 16.2916 11.2861 6.7578 H 0 0 0 0 0 0 \n 17.1615 8.8510 10.3566 H 0 0 0 0 0 0 \n 15.7977 9.1948 12.3692 H 0 0 0 0 0 0 \n 12.9671 11.4537 10.0207 H 0 0 0 0 0 0 \n 14.3132 11.1078 8.0485 H 0 0 0 0 0 0 \n 8.7137 8.8157 12.3310 H 0 0 0 0 0 0 \n 7.8760 12.3245 13.2943 H 0 0 0 0 0 0 \n 5.6359 13.2805 13.0889 H 0 0 0 0 0 0 \n 4.3621 9.8368 10.8332 H 0 0 0 0 0 0 \n 6.6076 8.8738 11.0355 H 0 0 0 0 0 0 \n 2.6413 14.3675 10.6462 H 0 0 0 0 0 0 \n 4.1267 13.6651 9.9763 H 0 0 0 0 0 0 \n 4.1636 14.5273 11.5393 H 0 0 0 0 0 0 \n 13.8433 12.7543 13.6095 H 0 0 0 0 0 0 \n 14.8584 14.9875 13.5035 H 0 0 0 0 0 0 \n 13.7568 16.8101 12.2322 H 0 0 0 0 0 0 \n 11.6145 16.3806 11.0540 H 0 0 0 0 0 0 \n 10.5862 14.1356 11.1283 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 35 1 0\n 5 6 2 0\n 5 36 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 37 1 0\n 8 38 1 0\n 9 10 1 0\n 9 31 1 0\n 10 11 1 0\n 10 23 1 0\n 11 12 2 0\n 11 25 1 0\n 12 13 1 0\n 13 14 2 0\n 13 23 1 0\n 14 15 1 0\n 14 39 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 40 1 0\n 17 18 2 0\n 17 41 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 42 1 0\n 20 43 1 0\n 21 22 1 0\n 22 44 1 0\n 22 45 1 0\n 22 46 1 0\n 23 24 2 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 47 1 0\n 27 28 2 0\n 27 48 1 0\n 28 29 1 0\n 28 49 1 0\n 29 30 2 0\n 29 50 1 0\n 30 51 1 0\nM END\n";
sdf = sdf + "> <title>\n400388\n> <MMFF94 energy>\n137.491811\n> <dipole moment>\n5.054639\n> <xLogP>\n5.157000\n> <Point Group>\nC1\n> <Moments of Inertia>\n368.6351328.3 1387.8182378.3 1521.8317878.3 \n> <thermodynamics dE, dH, S, dG, CP>\n403.6696478.3 404.2620858.3 186.5704048.3 348.6361088.3 103.1901328.3 \n\n$$$$\n1367832\n PCMODEL v9.1 1.00000 0.00000\n\n 46 49 0 0 0 0 1 V2000\n 17.4687 8.9421 10.7372 C 0 0 0 0 0 0 \n 17.2303 8.0978 11.8204 C 0 0 0 0 0 0 \n 15.9835 8.0984 12.4473 C 0 0 0 0 0 0 \n 14.9662 8.9496 11.9972 C 0 0 0 0 0 0 \n 15.2138 9.7918 10.9042 C 0 0 0 0 0 0 \n 16.4608 9.7882 10.2786 C 0 0 0 0 0 0 \n 13.6129 8.9442 12.6592 C 0 0 0 0 0 0 \n 12.6117 8.0683 11.8979 C 0 0 0 0 0 0 \n 11.2868 8.1070 12.5232 N 0 0 0 0 0 0 \n 10.4568 9.1796 12.2313 C 0 0 0 0 0 0 \n 10.7265 10.0487 11.4124 O 0 0 0 0 0 0 \n 9.1986 9.0933 13.0197 C 0 0 0 0 0 0 \n 8.1959 9.9760 13.1230 C 0 0 0 0 0 0 \n 8.1845 11.2750 12.5510 C 0 0 0 0 0 0 \n 7.0947 12.0133 12.1076 C 0 0 0 0 0 0 \n 7.5733 13.2667 11.6529 C 0 0 0 0 0 0 \n 8.9365 13.2554 11.8481 C 0 0 0 0 0 0 \n 9.2951 12.0703 12.4164 O 0 0 0 0 0 0 \n 10.0201 14.2018 11.5976 C 0 0 0 0 0 0 \n 9.7405 15.5347 11.2644 C 0 0 0 0 0 0 \n 10.7901 16.4348 11.0209 C 0 0 0 0 0 0 \n 12.1249 16.0215 11.1040 C 0 0 0 0 0 0 \n 12.4081 14.6980 11.4322 C 0 0 0 0 0 0 \n 11.3647 13.7991 11.6746 C 0 0 0 0 0 0 \n 10.4833 17.8282 10.6746 N 0 3 0 0 0 0 \n 9.2900 18.1575 10.6117 O 0 0 0 0 0 0 \n 11.4347 18.5943 10.4654 O 0 5 0 0 0 0 \n 9.1674 7.5906 13.8800 S 0 0 0 0 0 0 \n 10.8073 7.1706 13.4106 C 0 0 0 0 0 0 \n 11.5829 5.8215 14.0096 S 0 0 0 0 0 0 \n 18.4402 8.9400 10.2500 H 0 0 0 0 0 0 \n 18.0168 7.4379 12.1775 H 0 0 0 0 0 0 \n 15.8137 7.4312 13.2897 H 0 0 0 0 0 0 \n 14.4349 10.4558 10.5337 H 0 0 0 0 0 0 \n 16.6459 10.4458 9.4332 H 0 0 0 0 0 0 \n 13.7063 8.5974 13.6962 H 0 0 0 0 0 0 \n 13.2457 9.9763 12.7304 H 0 0 0 0 0 0 \n 12.9737 7.0366 11.8394 H 0 0 0 0 0 0 \n 12.5156 8.4209 10.8631 H 0 0 0 0 0 0 \n 7.3188 9.7129 13.7096 H 0 0 0 0 0 0 \n 6.0671 11.6761 12.1043 H 0 0 0 0 0 0 \n 6.9893 14.0710 11.2288 H 0 0 0 0 0 0 \n 8.7080 15.8708 11.1995 H 0 0 0 0 0 0 \n 12.9461 16.7101 10.9164 H 0 0 0 0 0 0 \n 13.4397 14.3591 11.4975 H 0 0 0 0 0 0 \n 11.6108 12.7648 11.9163 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 31 1 0\n 2 3 1 0\n 2 32 1 0\n 3 4 2 0\n 3 33 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 34 1 0\n 6 35 1 0\n 7 8 1 0\n 7 36 1 0\n 7 37 1 0\n 8 9 1 0\n 8 38 1 0\n 8 39 1 0\n 9 10 1 0\n 9 29 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 2 0\n 12 28 1 0\n 13 14 1 0\n 13 40 1 0\n 14 15 2 0\n 14 18 1 0\n 15 16 1 0\n 15 41 1 0\n 16 17 2 0\n 16 42 1 0\n 17 18 1 0\n 17 19 1 0\n";
sdf = sdf + " 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 43 1 0\n 21 22 2 0\n 21 25 1 0\n 22 23 1 0\n 22 44 1 0\n 23 24 2 0\n 23 45 1 0\n 24 46 1 0\n 25 26 2 0\n 25 27 1 0\n 28 29 1 0\n 29 30 2 0\nM END\n> <title>\n1367832\n> <MMFF94 energy>\n41.865050\n> <dipole moment>\n3.169009\n> <xLogP>\n1.712000\n> <Point Group>\nC1\n> <Moments of Inertia>\n519.3209848.3 1137.6777348.3 1622.5859388.3 \n> <thermodynamics dE, dH, S, dG, CP>\n270.3158578.3 270.9082958.3 186.5124668.3 215.2996068.3 97.7230308.3 \n\n$$$$\n36404\n PCMODEL v9.1 1.00000 0.00000\n\n 97101 0 0 0 0 1 V2000\n 23.8771 23.4488 17.9384 C 0 0 0 0 0 0 \n 24.4271 23.2650 19.3531 C 0 0 0 0 0 0 \n 23.2855 23.0876 20.3546 C 0 0 0 0 0 0 \n 25.4594 22.1332 19.4336 C 0 0 0 0 0 0 \n 24.9340 20.7829 19.0124 C 0 0 0 0 0 0 \n 25.0041 20.3337 17.8771 O 0 0 0 0 0 0 \n 24.3586 20.1410 20.0630 O 0 0 0 0 0 0 \n 23.7746 18.8498 19.7649 C 0 0 0 0 0 0 \n 23.5250 18.1070 21.0911 C 0 0 0 0 0 0 \n 22.4117 18.7848 21.9189 C 0 0 0 0 0 0 \n 21.1654 18.9698 21.0355 C 0 0 0 0 0 0 \n 21.4726 19.6711 19.8197 O 0 0 0 0 0 0 \n 22.4433 19.0057 19.0031 C 0 0 0 0 0 0 \n 21.9769 17.7124 18.6092 O 0 0 0 0 0 0 \n 20.9472 17.7731 17.6130 C 0 0 0 0 0 0 \n 20.0556 16.5458 17.8123 C 0 0 0 0 0 0 \n 19.0743 16.2287 16.6302 C 0 0 0 0 0 0 \n 17.6005 16.1866 17.2082 C 0 0 0 0 0 0 \n 17.3092 15.0460 18.2107 C 0 0 0 0 0 0 \n 15.8825 15.1350 18.7850 C 0 0 0 0 0 0 \n 14.8469 15.6075 17.7486 C 0 0 0 0 0 0 \n 15.3443 15.2515 16.3503 C 0 0 0 0 0 0 \n 16.4379 16.3308 16.1363 C 0 0 0 0 0 0 \n 16.9189 16.2778 14.6876 C 0 0 0 0 0 0 \n 18.1348 17.1402 14.3743 C 0 0 0 0 0 0 \n 19.1009 17.3732 15.5561 C 0 0 0 0 0 0 \n 20.5138 17.9077 15.1031 C 0 0 0 0 0 0 \n 21.5752 17.7496 16.2216 C 0 0 0 0 0 0 \n 20.3435 19.4311 14.9005 C 0 0 0 0 0 0 \n 20.2893 20.2166 15.8424 O 0 0 0 0 0 0 \n 20.1895 19.8856 13.6408 O 0 0 0 0 0 0 \n 21.0300 17.2365 13.8372 C 0 0 0 0 0 0 \n 20.9520 17.7128 12.7112 O 0 0 0 0 0 0 \n 21.5530 16.0126 13.9931 O 0 0 0 0 0 0 \n 15.6075 17.6026 16.4865 C 0 0 0 0 0 0 \n 14.7872 17.1257 17.6655 C 0 0 0 0 0 0 \n 14.1250 17.9163 18.5217 C 0 0 0 0 0 0 \n 14.7224 17.9526 15.4326 O 0 0 0 0 0 0 \n 19.5064 14.8612 16.0575 C 0 0 0 0 0 0 \n 20.0632 19.7671 21.7406 C 0 0 0 0 0 0 \n 18.8975 19.7853 20.9150 O 0 0 0 0 0 0 \n 22.8355 20.0536 22.4124 O 0 0 0 0 0 0 \n 23.3971 20.2516 23.9248 S 0 0 0 0 0 0 \n 23.0249 21.5741 24.3655 O 0 0 0 0 0 0 \n 24.7772 19.8025 23.9634 O 0 0 0 0 0 0 \n 22.5599 19.1897 24.8013 O 0 0 0 0 0 0 \n 24.7646 18.0591 21.7947 O 0 0 0 0 0 0 \n 25.0125 16.9496 22.9446 S 0 0 0 0 0 0 \n 25.3495 15.6998 22.3107 O 0 0 0 0 0 0 \n 23.9219 17.0608 23.8971 O 0 0 0 0 0 0 \n 26.3127 17.5456 23.6772 O 0 0 0 0 0 0 \n 20.3032 19.2175 12.9233 H 0 0 0 0 0 0 \n 21.8127 15.7146 13.0945 H 0 0 0 0 0 0 \n 14.0260 18.5078 15.8226 H 0 0 0 0 0 0 \n 19.1882 20.1627 20.0613 H 0 0 0 0 0 0 \n 23.0303 18.3191 24.7915 H 0 0 0 0 0 0 \n 26.1290 18.4963 23.8789 H 0 0 0 0 0 0 \n 24.6911 23.5940 17.2204 H 0 0 0 0 0 0 \n 23.2866 22.5846 17.6167 H 0 0 0 0 0 0 \n 23.2286 24.3302 17.8898 H 0 0 0 0 0 0 \n 24.9515 24.1915 19.6225 H 0 0 0 0 0 0 \n 22.6507 22.2336 20.1009 H 0 0 0 0 0 0 \n 22.6477 23.9781 20.3699 H 0 0 0 0 0 0 \n 23.6737 22.9389 21.3675 H 0 0 0 0 0 0 \n";
sdf = sdf + " 26.3193 22.3619 18.7915 H 0 0 0 0 0 0 \n 25.8647 22.0507 20.4497 H 0 0 0 0 0 0 \n 24.4960 18.2615 19.1822 H 0 0 0 0 0 0 \n 23.2160 17.0795 20.8570 H 0 0 0 0 0 0 \n 22.1138 18.1400 22.7473 H 0 0 0 0 0 0 \n 20.7536 17.9896 20.7633 H 0 0 0 0 0 0 \n 22.5903 19.6350 18.1204 H 0 0 0 0 0 0 \n 20.3371 18.6697 17.7688 H 0 0 0 0 0 0 \n 19.5132 16.7034 18.7534 H 0 0 0 0 0 0 \n 20.6905 15.6747 18.0283 H 0 0 0 0 0 0 \n 17.5483 17.0955 17.8294 H 0 0 0 0 0 0 \n 18.0247 15.0468 19.0397 H 0 0 0 0 0 0 \n 17.4200 14.0739 17.7170 H 0 0 0 0 0 0 \n 15.6010 14.1385 19.1478 H 0 0 0 0 0 0 \n 15.8784 15.7928 19.6628 H 0 0 0 0 0 0 \n 13.8605 15.1795 17.9544 H 0 0 0 0 0 0 \n 15.7220 14.2264 16.2704 H 0 0 0 0 0 0 \n 14.5351 15.3459 15.6130 H 0 0 0 0 0 0 \n 16.1149 16.5385 13.9880 H 0 0 0 0 0 0 \n 17.1532 15.2372 14.4338 H 0 0 0 0 0 0 \n 18.6405 16.6697 13.5256 H 0 0 0 0 0 0 \n 17.7911 18.1178 14.0118 H 0 0 0 0 0 0 \n 18.6407 18.2216 16.0902 H 0 0 0 0 0 0 \n 22.3419 18.5311 16.1358 H 0 0 0 0 0 0 \n 22.1449 16.8166 16.1276 H 0 0 0 0 0 0 \n 16.2323 18.4699 16.7217 H 0 0 0 0 0 0 \n 13.5642 17.4992 19.3527 H 0 0 0 0 0 0 \n 14.1357 18.9972 18.4204 H 0 0 0 0 0 0 \n 19.3798 14.0583 16.7907 H 0 0 0 0 0 0 \n 18.9649 14.5683 15.1588 H 0 0 0 0 0 0 \n 20.5703 14.8556 15.8102 H 0 0 0 0 0 0 \n 20.3582 20.8076 21.9107 H 0 0 0 0 0 0 \n 19.7943 19.3104 22.6975 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 58 1 0\n 1 59 1 0\n 1 60 1 0\n 2 3 1 0\n 2 4 1 0\n 2 61 1 0\n 3 62 1 0\n 3 63 1 0\n 3 64 1 0\n 4 5 1 0\n 4 65 1 0\n 4 66 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 8 67 1 0\n 9 10 1 0\n 9 47 1 0\n 9 68 1 0\n 10 11 1 0\n 10 42 1 0\n 10 69 1 0\n 11 12 1 0\n 11 40 1 0\n 11 70 1 0\n 12 13 1 0\n 13 14 1 0\n 13 71 1 0\n 14 15 1 0\n 15 16 1 0\n 15 28 1 0\n 15 72 1 0\n 16 17 1 0\n 16 73 1 0\n 16 74 1 0\n 17 18 1 0\n 17 26 1 0\n 17 39 1 0\n 18 19 1 0\n 18 23 1 0\n 18 75 1 0\n 19 20 1 0\n 19 76 1 0\n 19 77 1 0\n 20 21 1 0\n 20 78 1 0\n 20 79 1 0\n 21 22 1 0\n 21 36 1 0\n 21 80 1 0\n 22 23 1 0\n 22 81 1 0\n 22 82 1 0\n 23 24 1 0\n 23 35 1 0\n 24 25 1 0\n 24 83 1 0\n 24 84 1 0\n 25 26 1 0\n 25 85 1 0\n 25 86 1 0\n 26 27 1 0\n 26 87 1 0\n 27 28 1 0\n";
sdf = sdf + " 27 29 1 0\n 27 32 1 0\n 28 88 1 0\n 28 89 1 0\n 29 30 2 0\n 29 31 1 0\n 31 52 1 0\n 32 33 2 0\n 32 34 1 0\n 34 53 1 0\n 35 36 1 0\n 35 38 1 0\n 35 90 1 0\n 36 37 2 0\n 37 91 1 0\n 37 92 1 0\n 38 54 1 0\n 39 93 1 0\n 39 94 1 0\n 39 95 1 0\n 40 41 1 0\n 40 96 1 0\n 40 97 1 0\n 41 55 1 0\n 42 43 1 0\n 43 44 2 0\n 43 45 2 0\n 43 46 1 0\n 46 56 1 0\n 47 48 1 0\n 48 49 2 0\n 48 50 2 0\n 48 51 1 0\n 51 57 1 0\nM END\n> <title>\n36404\n> <dipole moment>\n5.374011\n> <xLogP>\n7.320001\n> <Point Group>\nC1\n> <Moments of Inertia>\n1057.5898448.3 2724.3896488.3 3021.5883798.3 \n> <thermodynamics dE, dH, S, dG, CP>\n370.6612248.3 371.2536328.3 278.6616528.3 288.1706858.3 192.3605508.3 \n\n$$$$\n303748\n PCMODEL v9.1 1.00000 0.00000\n\n 30 31 0 0 0 0 1 V2000\n 10.8373 7.1900 5.3600 C 0 0 0 0 0 0 \n 9.5958 7.7579 5.6571 C 0 0 0 0 0 0 \n 8.8449 7.2758 6.7324 C 0 0 0 0 0 0 \n 9.3236 6.1831 7.4737 C 0 0 0 0 0 0 \n 10.5634 5.6148 7.1778 C 0 0 0 0 0 0 \n 11.3168 6.1269 6.1242 C 0 0 0 0 0 0 \n 12.8458 5.4325 5.7527 Cl 0 0 0 0 0 0 \n 8.4062 5.5199 8.7794 Cl 0 0 0 0 0 0 \n 7.5793 7.8218 7.0043 N 0 0 0 0 0 0 \n 7.2993 9.0759 7.4802 C 0 0 0 0 0 0 \n 6.1486 9.3109 7.8638 O 0 0 0 0 0 0 \n 8.3761 10.1458 7.5557 C 0 0 0 0 0 0 \n 8.3805 11.2174 6.0793 S 0 0 0 0 0 0 \n 6.7012 11.8415 6.1284 C 0 0 0 0 0 0 \n 6.3893 12.8259 7.0768 C 0 0 0 0 0 0 \n 5.0937 13.3465 7.1628 C 0 0 0 0 0 0 \n 4.0986 12.8910 6.2922 C 0 0 0 0 0 0 \n 4.4021 11.9201 5.3355 C 0 0 0 0 0 0 \n 5.6965 11.3989 5.2503 C 0 0 0 0 0 0 \n 5.9899 10.1965 4.0400 Cl 0 0 0 0 0 0 \n 2.4797 13.4923 6.3409 Cl 0 0 0 0 0 0 \n 4.7934 14.5536 8.3620 Cl 0 0 0 0 0 0 \n 6.8390 7.1631 7.2309 H 0 0 0 0 0 0 \n 11.4179 7.5735 4.5238 H 0 0 0 0 0 0 \n 9.2163 8.5549 5.0226 H 0 0 0 0 0 0 \n 10.9373 4.7772 7.7606 H 0 0 0 0 0 0 \n 8.1936 10.7523 8.4496 H 0 0 0 0 0 0 \n 9.3672 9.7052 7.6856 H 0 0 0 0 0 0 \n 7.1562 13.1928 7.7559 H 0 0 0 0 0 0 \n 3.6289 11.5659 4.6576 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 24 1 0\n 2 3 1 0\n 2 25 1 0\n 3 4 2 0\n 3 9 1 0\n 4 5 1 0\n 4 8 1 0\n 5 6 2 0\n 5 26 1 0\n 6 7 1 0\n 9 10 1 0\n 9 23 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n";
sdf = sdf + " 12 27 1 0\n 12 28 1 0\n 13 14 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 29 1 0\n 16 17 2 0\n 16 22 1 0\n 17 18 1 0\n 17 21 1 0\n 18 19 2 0\n 18 30 1 0\n 19 20 1 0\nM END\n> <title>\n303748\n> <dipole moment>\n3.560683\n> <xLogP>\n6.887000\n> <Point Group>\nC1\n> <Moments of Inertia>\n210.5237588.3 1201.1014408.3 1240.7304698.3 \n> <thermodynamics dE, dH, S, dG, CP>\n182.2980968.3 182.8905188.3 161.4307718.3 134.7599338.3 77.6597298.3 \n\n$$$$\n1340552\n PCMODEL v9.1 1.00000 0.00000\n\n 44 46 0 0 0 0 1 V2000\n 12.4002 9.9547 11.8226 C 0 0 0 0 0 0 \n 11.3269 11.0410 12.0170 C 0 0 0 0 0 0 \n 10.4762 11.2132 10.7917 N 0 0 0 0 0 0 \n 10.3749 9.9535 9.9819 C 0 0 0 0 0 0 \n 10.5306 8.7074 10.8714 C 0 0 0 0 0 0 \n 11.8685 8.6127 11.4970 N 0 0 0 0 0 0 \n 11.8485 7.7356 12.6820 C 0 0 0 0 0 0 \n 11.5219 6.2931 12.3495 C 0 0 0 0 0 0 \n 12.4030 5.5839 11.5094 C 0 0 0 0 0 0 \n 12.1583 4.2537 11.1652 C 0 0 0 0 0 0 \n 11.0291 3.6059 11.6557 C 0 0 0 0 0 0 \n 10.1454 4.2899 12.4896 C 0 0 0 0 0 0 \n 10.3875 5.6244 12.8362 C 0 0 0 0 0 0 \n 9.2318 6.3923 13.8665 Cl 0 0 0 0 0 0 \n 10.8375 12.6212 9.9009 S 0 0 0 0 0 0 \n 10.7330 13.7593 10.7883 O 0 0 0 0 0 0 \n 12.0461 12.3677 9.1464 O 0 0 0 0 0 0 \n 9.4731 12.7214 8.7641 C 0 0 0 0 0 0 \n 8.1988 13.0166 9.2635 C 0 0 0 0 0 0 \n 7.1173 13.1091 8.3845 C 0 0 0 0 0 0 \n 7.3237 12.9104 7.0107 C 0 0 0 0 0 0 \n 8.6040 12.6213 6.5125 C 0 0 0 0 0 0 \n 9.6839 12.5292 7.3946 C 0 0 0 0 0 0 \n 6.1882 13.0080 6.0834 N 0 3 0 0 0 0 \n 5.0773 13.2802 6.5599 O 0 0 0 0 0 0 \n 6.4083 12.8073 4.8807 O 0 5 0 0 0 0 \n 13.0519 9.9233 12.7042 H 0 0 0 0 0 0 \n 13.0489 10.2545 10.9896 H 0 0 0 0 0 0 \n 10.6641 10.7795 12.8510 H 0 0 0 0 0 0 \n 11.8125 11.9817 12.2973 H 0 0 0 0 0 0 \n 11.1337 9.9331 9.1915 H 0 0 0 0 0 0 \n 9.3869 9.9256 9.5101 H 0 0 0 0 0 0 \n 9.7437 8.7370 11.6370 H 0 0 0 0 0 0 \n 10.3574 7.8169 10.2564 H 0 0 0 0 0 0 \n 11.1859 8.1484 13.4497 H 0 0 0 0 0 0 \n 12.8484 7.7200 13.1381 H 0 0 0 0 0 0 \n 13.2867 6.0814 11.1115 H 0 0 0 0 0 0 \n 12.8493 3.7266 10.5118 H 0 0 0 0 0 0 \n 10.8352 2.5702 11.3886 H 0 0 0 0 0 0 \n 9.2648 3.7761 12.8676 H 0 0 0 0 0 0 \n 8.0495 13.1762 10.3304 H 0 0 0 0 0 0 \n 6.1299 13.3397 8.7808 H 0 0 0 0 0 0 \n 8.7756 12.4726 5.4476 H 0 0 0 0 0 0 \n 10.6789 12.3137 7.0086 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 2 30 1 0\n 3 4 1 0\n 3 15 1 0\n 4 5 1 0\n 4 31 1 0\n 4 32 1 0\n 5 6 1 0\n 5 33 1 0\n 5 34 1 0\n 6 7 1 0\n 7 8 1 0\n 7 35 1 0\n 7 36 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 37 1 0\n";
sdf = sdf + " 10 11 2 0\n 10 38 1 0\n 11 12 1 0\n 11 39 1 0\n 12 13 2 0\n 12 40 1 0\n 13 14 1 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 41 1 0\n 20 21 2 0\n 20 42 1 0\n 21 22 1 0\n 21 24 1 0\n 22 23 2 0\n 22 43 1 0\n 23 44 1 0\n 24 25 2 0\n 24 26 1 0\nM END\n> <title>\n1340552\n> <MMFF94 energy>\n96.276985\n> <dipole moment>\n5.237439\n> <xLogP>\n2.467000\n> <Point Group>\nC1\n> <Moments of Inertia>\n294.6086438.3 1153.6911628.3 1278.8392338.3 \n> <thermodynamics dE, dH, S, dG, CP>\n321.6432808.3 322.2357188.3 167.9752668.3 272.1539008.3 89.1567238.3 \n\n$$$$\n1864639\n PCMODEL v9.1 1.00000 0.00000\n\n 41 43 0 0 0 0 1 V2000\n 11.2048 12.1257 11.2674 C 0 0 0 0 0 0 \n 10.0973 11.1172 11.5699 C 0 0 0 0 0 0 \n 9.3208 10.8185 10.3633 N 0 0 0 0 0 0 \n 10.1417 10.6254 9.1573 C 0 0 0 0 0 0 \n 11.6343 10.4270 9.4278 C 0 0 0 0 0 0 \n 12.2242 11.5730 10.2613 C 0 0 0 0 0 0 \n 12.7897 12.6692 9.3639 C 0 0 0 0 0 0 \n 12.3631 13.8151 9.2968 O 0 0 0 0 0 0 \n 13.8569 12.2929 8.5986 N 0 0 0 0 0 0 \n 8.2661 9.7978 10.5148 C 0 0 0 0 0 0 \n 7.1552 10.1584 11.4896 C 0 0 0 0 0 0 \n 6.7784 8.8371 12.0879 C 0 0 0 0 0 0 \n 5.7365 8.6644 12.7060 O 0 0 0 0 0 0 \n 7.7824 7.9284 11.8451 N 0 0 0 0 0 0 \n 8.7466 8.4366 10.9992 C 0 0 0 0 0 0 \n 9.7934 7.9015 10.6548 O 0 0 0 0 0 0 \n 7.8094 6.6155 12.3850 C 0 0 0 0 0 0 \n 7.3116 6.3563 13.6706 C 0 0 0 0 0 0 \n 7.3313 5.0608 14.2052 C 0 0 0 0 0 0 \n 7.8522 4.0040 13.4541 C 0 0 0 0 0 0 \n 8.3531 4.2498 12.1748 C 0 0 0 0 0 0 \n 8.3318 5.5451 11.6464 C 0 0 0 0 0 0 \n 7.9164 2.2180 14.0933 Br 0 0 0 0 0 0 \n 6.7019 4.8472 15.8007 Cl 0 0 0 0 0 0 \n 14.3835 11.4518 8.7884 H 0 0 0 0 0 0 \n 14.3049 13.0233 8.0596 H 0 0 0 0 0 0 \n 11.7246 12.3891 12.1971 H 0 0 0 0 0 0 \n 10.7418 13.0543 10.9115 H 0 0 0 0 0 0 \n 10.5406 10.2118 12.0019 H 0 0 0 0 0 0 \n 9.4532 11.5574 12.3374 H 0 0 0 0 0 0 \n 10.0141 11.5166 8.5300 H 0 0 0 0 0 0 \n 9.7845 9.7850 8.5488 H 0 0 0 0 0 0 \n 11.7794 9.4846 9.9706 H 0 0 0 0 0 0 \n 12.1568 10.3060 8.4721 H 0 0 0 0 0 0 \n 13.0773 11.1721 10.8266 H 0 0 0 0 0 0 \n 7.7900 9.6286 9.5380 H 0 0 0 0 0 0 \n 6.3022 10.6057 10.9705 H 0 0 0 0 0 0 \n 7.4616 10.8189 12.3041 H 0 0 0 0 0 0 \n 6.9064 7.1628 14.2788 H 0 0 0 0 0 0 \n 8.7641 3.4408 11.5750 H 0 0 0 0 0 0 \n 8.7249 5.6929 10.6421 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 2 30 1 0\n 3 4 1 0\n 3 10 1 0\n 4 5 1 0\n 4 31 1 0\n 4 32 1 0\n 5 6 1 0\n 5 33 1 0\n 5 34 1 0\n";
sdf = sdf + " 6 7 1 0\n 6 35 1 0\n 7 8 2 0\n 7 9 1 0\n 9 25 1 0\n 9 26 1 0\n 10 11 1 0\n 10 15 1 0\n 10 36 1 0\n 11 12 1 0\n 11 37 1 0\n 11 38 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 39 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 40 1 0\n 22 41 1 0\nM END\n> <title>\n1864639\n> <dipole moment>\n5.091134\n> <xLogP>\n3.121000\n> <Point Group>\nC1\n> <Moments of Inertia>\n194.8154458.3 1364.2519538.3 1463.0996098.3 \n> <thermodynamics dE, dH, S, dG, CP>\n227.3557288.3 227.9481518.3 163.2666178.3 179.2702188.3 84.8794948.3 \n\n$$$$\n1209634\n PCMODEL v9.1 1.00000 0.00000\n\n 58 61 0 0 0 0 1 V2000\n 12.8328 12.9547 11.3740 C 0 0 0 0 0 0 \n 11.8590 12.2424 10.5022 C 0 0 0 0 0 0 \n 11.1380 11.1079 10.8221 C 0 0 0 0 0 0 \n 10.3478 10.7571 9.7096 C 0 0 0 0 0 0 \n 10.5719 11.7038 8.7236 C 0 0 0 0 0 0 \n 11.5284 12.5944 9.2047 N 0 0 0 0 0 0 \n 12.0503 13.7350 8.4430 C 0 0 0 0 0 0 \n 13.5794 13.7654 8.3105 C 0 0 0 0 0 0 \n 14.0331 14.8484 7.3262 C 0 0 0 0 0 0 \n 13.1378 16.0904 7.3242 C 0 0 0 0 0 0 \n 12.3877 16.2651 8.6387 C 0 0 0 0 0 0 \n 11.4656 15.0775 8.9224 C 0 0 0 0 0 0 \n 9.9672 11.8197 7.3614 C 0 0 0 0 0 0 \n 9.4043 9.6924 9.6054 C 0 0 0 0 0 0 \n 9.5060 8.4064 10.0100 C 0 0 0 0 0 0 \n 8.3121 7.5464 9.8398 C 0 0 0 0 0 0 \n 7.3080 7.8901 9.2246 O 0 0 0 0 0 0 \n 8.3703 6.3278 10.4452 N 0 0 0 0 0 0 \n 9.3772 5.8264 11.2259 C 0 0 0 0 0 0 \n 9.0790 4.3329 11.9381 S 0 0 0 0 0 0 \n 10.5306 6.6058 11.3210 N 0 0 0 0 0 0 \n 10.7366 7.7936 10.6028 C 0 0 0 0 0 0 \n 11.8496 8.2829 10.4200 O 0 0 0 0 0 0 \n 11.6502 6.1207 12.0618 C 0 0 0 0 0 0 \n 12.7073 5.4773 11.4097 C 0 0 0 0 0 0 \n 13.7922 4.9877 12.1455 C 0 0 0 0 0 0 \n 13.8253 5.1387 13.5331 C 0 0 0 0 0 0 \n 12.7719 5.7950 14.1767 C 0 0 0 0 0 0 \n 11.6878 6.2898 13.4487 C 0 0 0 0 0 0 \n 14.8155 4.6979 14.3672 O 0 0 0 0 0 0 \n 15.9045 4.0095 13.7651 C 0 0 0 0 0 0 \n 7.5326 5.7648 10.3610 H 0 0 0 0 0 0 \n 12.6393 12.7273 12.4282 H 0 0 0 0 0 0 \n 12.7750 14.0398 11.2670 H 0 0 0 0 0 0 \n 13.8529 12.6276 11.1500 H 0 0 0 0 0 0 \n 11.1934 10.5937 11.7731 H 0 0 0 0 0 0 \n 11.6901 13.5981 7.4163 H 0 0 0 0 0 0 \n 14.0487 13.9734 9.2768 H 0 0 0 0 0 0 \n 13.9625 12.7904 7.9854 H 0 0 0 0 0 0 \n 14.0665 14.4365 6.3102 H 0 0 0 0 0 0 \n 15.0629 15.1354 7.5714 H 0 0 0 0 0 0 \n 13.7431 16.9789 7.1121 H 0 0 0 0 0 0 \n 12.4101 16.0086 6.5068 H 0 0 0 0 0 0 \n 11.7983 17.1886 8.6181 H 0 0 0 0 0 0 \n 13.1101 16.3714 9.4576 H 0 0 0 0 0 0 \n 10.5068 15.2360 8.4105 H 0 0 0 0 0 0 \n 11.2217 15.0670 9.9905 H 0 0 0 0 0 0 \n 10.7324 11.6864 6.5898 H 0 0 0 0 0 0 \n 9.4940 12.7983 7.2304 H 0 0 0 0 0 0 \n 9.1979 11.0616 7.1885 H 0 0 0 0 0 0 \n 8.4614 9.9925 9.1464 H 0 0 0 0 0 0 \n 12.6986 5.3585 10.3293 H 0 0 0 0 0 0 \n 14.5939 4.4966 11.6043 H 0 0 0 0 0 0 \n";
sdf = sdf + " 12.7967 5.9185 15.2568 H 0 0 0 0 0 0 \n 10.8807 6.7948 13.9716 H 0 0 0 0 0 0 \n 16.5908 3.7077 14.5623 H 0 0 0 0 0 0 \n 15.5665 3.1005 13.2563 H 0 0 0 0 0 0 \n 16.4541 4.6651 13.0818 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 36 1 0\n 4 5 2 0\n 4 14 1 0\n 5 6 1 0\n 5 13 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 1 0\n 7 37 1 0\n 8 9 1 0\n 8 38 1 0\n 8 39 1 0\n 9 10 1 0\n 9 40 1 0\n 9 41 1 0\n 10 11 1 0\n 10 42 1 0\n 10 43 1 0\n 11 12 1 0\n 11 44 1 0\n 11 45 1 0\n 12 46 1 0\n 12 47 1 0\n 13 48 1 0\n 13 49 1 0\n 13 50 1 0\n 14 15 2 0\n 14 51 1 0\n 15 16 1 0\n 15 22 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 18 32 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 21 24 1 0\n 22 23 2 0\n 24 25 2 0\n 24 29 1 0\n 25 26 1 0\n 25 52 1 0\n 26 27 2 0\n 26 53 1 0\n 27 28 1 0\n 27 30 1 0\n 28 29 2 0\n 28 54 1 0\n 29 55 1 0\n 30 31 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\nM END\n> <title>\n1209634\n> <MMFF energy>\n-16.193965\n> <dipole moment>\n2.582022\n> <xLogP>\n7.337000\n> <Point Group>\nC1\n> <Moments of Inertia>\n401.3533638.3 1342.5349128.3 1647.1499028.3 \n> <thermodynamics dE, dH, S, dG, CP>\n297.1509408.3 297.7433478.3 194.6679998.3 239.7030948.3 111.7562798.3 \n\n$$$$\n710847\n PCMODEL v9.1 1.00000 0.00000\n\n 39 41 0 0 0 0 1 V2000\n 6.4856 11.1506 9.4546 C 0 0 0 0 0 0 \n 6.7474 10.0530 10.4898 C 0 0 0 0 0 0 \n 5.6583 9.9507 11.5418 C 0 0 0 0 0 0 \n 5.1552 11.0835 12.2029 C 0 0 0 0 0 0 \n 4.1725 10.9586 13.1875 C 0 0 0 0 0 0 \n 3.6847 9.7007 13.5322 C 0 0 0 0 0 0 \n 4.1825 8.5659 12.8970 C 0 0 0 0 0 0 \n 5.1654 8.6887 11.9124 C 0 0 0 0 0 0 \n 8.0311 10.2560 11.1435 N 0 0 0 0 0 0 \n 9.2710 9.8577 10.7306 C 0 0 0 0 0 0 \n 10.2500 10.2056 11.3932 O 0 0 0 0 0 0 \n 9.3745 8.9874 9.4752 C 0 0 0 0 0 0 \n 10.7667 8.7360 9.1805 N 0 0 0 0 0 0 \n";
sdf = sdf + " 11.4760 7.6866 9.6908 C 0 0 0 0 0 0 \n 11.0840 6.7484 10.3577 O 0 0 0 0 0 0 \n 12.8596 7.8826 9.2615 C 0 0 0 0 0 0 \n 13.9875 7.1239 9.5033 C 0 0 0 0 0 0 \n 15.1909 7.5823 8.9588 C 0 0 0 0 0 0 \n 15.2348 8.7688 8.1965 C 0 0 0 0 0 0 \n 14.0760 9.5178 7.9641 C 0 0 0 0 0 0 \n 12.9029 9.0478 8.5109 C 0 0 0 0 0 0 \n 11.5553 9.5891 8.4613 C 0 0 0 0 0 0 \n 11.2385 10.6063 7.8689 O 0 0 0 0 0 0 \n 8.0505 10.8278 11.9800 H 0 0 0 0 0 0 \n 6.5306 12.1519 9.8965 H 0 0 0 0 0 0 \n 7.2372 11.1246 8.6588 H 0 0 0 0 0 0 \n 5.5011 11.0268 8.9906 H 0 0 0 0 0 0 \n 6.7899 9.1046 9.9418 H 0 0 0 0 0 0 \n 5.5279 12.0774 11.9666 H 0 0 0 0 0 0 \n 3.7924 11.8442 13.6907 H 0 0 0 0 0 0 \n 2.9233 9.6042 14.3016 H 0 0 0 0 0 0 \n 3.8105 7.5825 13.1735 H 0 0 0 0 0 0 \n 5.5490 7.7859 11.4412 H 0 0 0 0 0 0 \n 8.9219 9.5104 8.6288 H 0 0 0 0 0 0 \n 8.8652 8.0365 9.6592 H 0 0 0 0 0 0 \n 13.9378 6.2166 10.0961 H 0 0 0 0 0 0 \n 16.1078 7.0204 9.1284 H 0 0 0 0 0 0 \n 16.1855 9.1070 7.7877 H 0 0 0 0 0 0 \n 14.0984 10.4345 7.3839 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 2 9 1 0\n 2 28 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 29 1 0\n 5 6 2 0\n 5 30 1 0\n 6 7 1 0\n 6 31 1 0\n 7 8 2 0\n 7 32 1 0\n 8 33 1 0\n 9 10 1 0\n 9 24 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 34 1 0\n 12 35 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 36 1 0\n 18 19 2 0\n 18 37 1 0\n 19 20 1 0\n 19 38 1 0\n 20 21 2 0\n 20 39 1 0\n 21 22 1 0\n 22 23 2 0\nM END\n> <title>\n710847\n> <dipole moment>\n2.443429\n> <xLogP>\n3.891001\n> <Point Group>\nC1\n> <Moments of Inertia>\n101.2168818.3 820.4459238.3 873.9424448.3 \n> <thermodynamics dE, dH, S, dG, CP>\n208.4074558.3 208.9998788.3 150.3268748.3 164.1799328.3 77.0436868.3 \n\n$$$$\n2391849\n PCMODEL v9.1 1.00000 0.00000\n\n 48 51 0 0 0 0 1 V2000\n 15.0176 10.1613 14.4299 C 0 0 0 0 0 0 \n 15.0464 8.8474 13.9670 C 0 0 0 0 0 0 \n 14.4955 8.5326 12.7225 C 0 0 0 0 0 0 \n 13.9152 9.5297 11.9305 C 0 0 0 0 0 0 \n 13.8775 10.8439 12.4102 C 0 0 0 0 0 0 \n 14.4336 11.1592 13.6523 C 0 0 0 0 0 0 \n 13.2157 9.0735 10.3509 S 0 0 0 0 0 0 \n 13.8086 10.3832 9.2715 C 0 0 0 0 0 0 \n 15.1861 10.6371 9.1874 C 0 0 0 0 0 0 \n 15.6687 11.6553 8.3659 C 0 0 0 0 0 0 \n 14.7807 12.4186 7.6139 C 0 0 0 0 0 0 \n 13.4087 12.1630 7.6744 C 0 0 0 0 0 0 \n 12.9092 11.1503 8.5005 C 0 0 0 0 0 0 \n 11.5326 10.8263 8.5334 N 0 0 0 0 0 0 \n";
sdf = sdf + " 10.4792 11.6737 8.2372 C 0 0 0 0 0 0 \n 10.5749 12.8664 7.9604 O 0 0 0 0 0 0 \n 9.1203 10.9556 8.2774 C 0 0 0 0 0 0 \n 7.9485 11.7755 8.3111 O 0 0 0 0 0 0 \n 7.8113 12.8331 9.1546 C 0 0 0 0 0 0 \n 7.0246 13.7404 8.8952 O 0 0 0 0 0 0 \n 8.5752 12.8588 10.4434 C 0 0 0 0 0 0 \n 8.9780 11.6722 10.9739 N 0 0 0 0 0 0 \n 9.6029 11.6930 12.1640 C 0 0 0 0 0 0 \n 10.0111 10.4973 12.7387 C 0 0 0 0 0 0 \n 10.6547 10.4608 13.9790 C 0 0 0 0 0 0 \n 10.9022 11.6432 14.6667 C 0 0 0 0 0 0 \n 10.5089 12.8583 14.1112 C 0 0 0 0 0 0 \n 9.8597 12.8912 12.8655 C 0 0 0 0 0 0 \n 9.4430 14.0961 12.2881 C 0 0 0 0 0 0 \n 8.7849 14.0826 11.0640 C 0 0 0 0 0 0 \n 11.3139 9.9637 9.0229 H 0 0 0 0 0 0 \n 15.4475 10.4071 15.3978 H 0 0 0 0 0 0 \n 15.4983 8.0665 14.5735 H 0 0 0 0 0 0 \n 14.5269 7.5018 12.3768 H 0 0 0 0 0 0 \n 13.4104 11.6361 11.8293 H 0 0 0 0 0 0 \n 14.4023 12.1841 14.0133 H 0 0 0 0 0 0 \n 15.8946 10.0465 9.7640 H 0 0 0 0 0 0 \n 16.7369 11.8500 8.3100 H 0 0 0 0 0 0 \n 15.1530 13.2097 6.9673 H 0 0 0 0 0 0 \n 12.7481 12.7595 7.0504 H 0 0 0 0 0 0 \n 9.0602 10.3937 7.3372 H 0 0 0 0 0 0 \n 9.0747 10.2068 9.0739 H 0 0 0 0 0 0 \n 9.8228 9.5646 12.2130 H 0 0 0 0 0 0 \n 10.9693 9.5088 14.3996 H 0 0 0 0 0 0 \n 11.4058 11.6183 15.6297 H 0 0 0 0 0 0 \n 10.7071 13.7785 14.6561 H 0 0 0 0 0 0 \n 9.6168 15.0456 12.7883 H 0 0 0 0 0 0 \n 8.4401 15.0052 10.6069 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 32 1 0\n 2 3 1 0\n 2 33 1 0\n 3 4 2 0\n 3 34 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 35 1 0\n 6 36 1 0\n 7 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 37 1 0\n 10 11 2 0\n 10 38 1 0\n 11 12 1 0\n 11 39 1 0\n 12 13 2 0\n 12 40 1 0\n 13 14 1 0\n 14 15 1 0\n 14 31 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 17 41 1 0\n 17 42 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 30 1 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 43 1 0\n 25 26 2 0\n 25 44 1 0\n 26 27 1 0\n 26 45 1 0\n 27 28 2 0\n 27 46 1 0\n 28 29 1 0\n 29 30 2 0\n 29 47 1 0\n 30 48 1 0\nM END\n> <title>\n2391849\n> <dipole moment>\n9.055133\n> <xLogP>\n8.783001\n> <Point Group>\nC1\n> <Moments of Inertia>\n424.1639718.3 639.0650028.3 899.2412118.3 \n> <thermodynamics dE, dH, S, dG, CP>\n365.1030588.3 365.6954968.3 176.7438208.3 312.9993298.3 99.1555718.3 \n\n$$$$\n";
sdf = sdf + "1183926\n PCMODEL v9.1 1.00000 0.00000\n\n 32 34 0 0 0 0 1 V2000\n 10.7301 12.3776 9.1648 C 0 0 0 0 0 0 \n 10.8100 11.0103 8.8862 C 0 0 0 0 0 0 \n 9.7665 10.3374 8.2296 C 0 0 0 0 0 0 \n 8.6352 11.0727 7.8619 C 0 0 0 0 0 0 \n 8.5566 12.4399 8.1402 C 0 0 0 0 0 0 \n 9.5992 13.0961 8.7882 C 0 0 0 0 0 0 \n 7.1504 13.3218 7.6820 Cl 0 0 0 0 0 0 \n 9.9331 8.9637 7.9617 N 0 0 0 0 0 0 \n 9.2188 8.1619 7.0971 C 0 0 0 0 0 0 \n 8.7537 8.2958 5.8577 C 0 0 0 0 0 0 \n 8.1085 7.0438 5.4230 C 0 0 0 0 0 0 \n 7.5994 6.8702 4.3288 O 0 0 0 0 0 0 \n 8.2419 6.1691 6.4820 N 0 0 0 0 0 0 \n 8.9226 6.7638 7.5200 C 0 0 0 0 0 0 \n 9.2596 6.3294 8.6106 O 0 0 0 0 0 0 \n 7.7702 4.8312 6.4861 C 0 0 0 0 0 0 \n 6.6111 4.4744 5.7811 C 0 0 0 0 0 0 \n 6.1510 3.1554 5.7950 C 0 0 0 0 0 0 \n 6.8331 2.1726 6.5058 C 0 0 0 0 0 0 \n 7.9864 2.5112 7.2078 C 0 0 0 0 0 0 \n 8.4505 3.8306 7.1979 C 0 0 0 0 0 0 \n 4.7216 2.7405 4.9301 Cl 0 0 0 0 0 0 \n 8.9224 9.6142 4.8009 Cl 0 0 0 0 0 0 \n 10.2423 8.4526 8.7943 H 0 0 0 0 0 0 \n 11.5521 12.8795 9.6691 H 0 0 0 0 0 0 \n 11.7095 10.4696 9.1746 H 0 0 0 0 0 0 \n 7.7906 10.5939 7.3778 H 0 0 0 0 0 0 \n 9.5361 14.1599 9.0009 H 0 0 0 0 0 0 \n 6.0446 5.2145 5.2210 H 0 0 0 0 0 0 \n 6.4732 1.1470 6.5163 H 0 0 0 0 0 0 \n 8.5280 1.7497 7.7643 H 0 0 0 0 0 0 \n 9.3617 4.0516 7.7503 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 25 1 0\n 2 3 1 0\n 2 26 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 27 1 0\n 5 6 2 0\n 5 7 1 0\n 6 28 1 0\n 8 9 1 0\n 8 24 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 23 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 16 1 0\n 14 15 2 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 29 1 0\n 18 19 2 0\n 18 22 1 0\n 19 20 1 0\n 19 30 1 0\n 20 21 2 0\n 20 31 1 0\n 21 32 1 0\nM END\n> <title>\n1183926\n> <MMFF energy>\n49.506137\n> <dipole moment>\n5.554143\n> <xLogP>\n5.499000\n> <Point Group>\nC1\n> <Moments of Inertia>\n185.3635418.3 978.4851688.3 1054.4864508.3 \n> <thermodynamics dE, dH, S, dG, CP>\n199.2898418.3 199.8822638.3 149.0175178.3 155.4526828.3 74.3992238.3 \n\n$$$$\n623973\n PCMODEL v9.1 1.00000 0.00000\n\n 39 41 0 0 0 0 1 V2000\n 8.1661 2.9304 6.4140 C 0 0 0 0 0 0 \n 6.9573 3.6457 7.0226 C 0 0 0 0 0 0 \n 6.7097 3.1769 8.4586 C 0 0 0 0 0 0 \n 7.1054 5.1541 6.9484 C 0 0 0 0 0 0 \n 8.1375 5.8278 7.6064 C 0 0 0 0 0 0 \n 8.2490 7.2218 7.5231 C 0 0 0 0 0 0 \n 7.3408 8.0052 6.7839 C 0 0 0 0 0 0 \n 6.3109 7.3075 6.1268 C 0 0 0 0 0 0 \n 6.1939 5.9116 6.2069 C 0 0 0 0 0 0 \n";
sdf = sdf + " 7.4900 9.4843 6.7249 C 0 0 0 0 0 0 \n 8.5244 9.9984 7.4394 N 0 0 0 0 0 0 \n 8.7685 11.3210 7.4505 C 0 0 0 0 0 0 \n 9.8471 11.7924 8.1876 C 0 0 0 0 0 0 \n 10.1615 13.1520 8.2519 C 0 0 0 0 0 0 \n 9.3826 14.0710 7.5634 C 0 0 0 0 0 0 \n 8.2937 13.6240 6.8183 C 0 0 0 0 0 0 \n 7.9741 12.2441 6.7546 C 0 0 0 0 0 0 \n 6.8928 11.6993 6.0430 C 0 0 0 0 0 0 \n 6.6495 10.3237 6.0128 C 0 0 0 0 0 0 \n 5.9724 12.5570 5.3037 C 0 0 0 0 0 0 \n 6.2854 13.1858 4.3085 O 0 0 0 0 0 0 \n 4.7437 12.5730 5.8649 O 0 0 0 0 0 0 \n 4.6715 12.0837 6.7076 H 0 0 0 0 0 0 \n 9.0848 3.1247 6.9781 H 0 0 0 0 0 0 \n 8.0063 1.8468 6.4021 H 0 0 0 0 0 0 \n 8.3338 3.2559 5.3812 H 0 0 0 0 0 0 \n 6.0790 3.3521 6.4323 H 0 0 0 0 0 0 \n 7.5669 3.3794 9.1098 H 0 0 0 0 0 0 \n 6.5201 2.0984 8.4845 H 0 0 0 0 0 0 \n 5.8374 3.6812 8.8894 H 0 0 0 0 0 0 \n 8.8716 5.2810 8.1940 H 0 0 0 0 0 0 \n 9.0726 7.6986 8.0539 H 0 0 0 0 0 0 \n 5.5660 7.8250 5.5298 H 0 0 0 0 0 0 \n 5.3773 5.4236 5.6781 H 0 0 0 0 0 0 \n 10.4645 11.0782 8.7284 H 0 0 0 0 0 0 \n 11.0157 13.4850 8.8362 H 0 0 0 0 0 0 \n 9.6220 15.1309 7.5999 H 0 0 0 0 0 0 \n 7.7012 14.3602 6.2759 H 0 0 0 0 0 0 \n 5.8221 9.9446 5.4246 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 4 1 0\n 2 27 1 0\n 3 28 1 0\n 3 29 1 0\n 3 30 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 31 1 0\n 6 7 2 0\n 6 32 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 8 33 1 0\n 9 34 1 0\n 10 11 2 0\n 10 19 1 0\n 11 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 35 1 0\n 14 15 2 0\n 14 36 1 0\n 15 16 1 0\n 15 37 1 0\n 16 17 2 0\n 16 38 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 39 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\nM END\n> <title>\n623973\n> <dipole moment>\n4.455347\n> <xLogP>\n8.067000\n> <Point Group>\nC1\n> <Moments of Inertia>\n137.9844678.3 663.6980598.3 770.8144538.3 \n> <thermodynamics dE, dH, S, dG, CP>\n255.1924138.3 255.7848368.3 148.2580878.3 211.5816808.3 75.7539068.3 \n\n$$$$\n2037434\n PCMODEL v9.1 1.00000 0.00000\n\n 46 47 0 0 0 0 1 V2000\n 9.3617 9.9984 4.3649 C 0 0 0 0 0 0 \n 10.1054 8.7074 4.6461 C 0 0 0 0 0 0 \n 9.7550 8.2748 5.9654 O 0 0 0 0 0 0 \n 10.3075 7.0895 6.3406 C 0 0 0 0 0 0 \n 11.0610 6.4235 5.6380 O 0 0 0 0 0 0 \n 9.8647 6.6587 7.7104 C 0 0 0 0 0 0 \n 8.5562 5.8750 7.7659 C 0 0 0 0 0 0 \n 7.3762 6.7354 7.6076 N 0 0 0 0 0 0 \n 7.3828 7.8964 8.1677 C 0 0 0 0 0 0 \n 8.5036 8.3512 8.8088 N 0 0 0 0 0 0 \n";
sdf = sdf + " 9.7534 7.8126 8.6637 C 0 0 0 0 0 0 \n 10.7233 8.3049 9.2380 O 0 0 0 0 0 0 \n 6.2686 8.7090 8.1585 N 0 0 0 0 0 0 \n 4.9896 8.1524 7.6901 C 0 0 0 0 0 0 \n 3.8196 8.9733 8.2220 C 0 0 0 0 0 0 \n 3.8826 10.4250 7.7548 C 0 0 0 0 0 0 \n 5.3047 10.8683 7.4241 C 0 0 0 0 0 0 \n 6.3405 10.1674 8.2978 C 0 0 0 0 0 0 \n 8.4546 4.6682 6.7940 C 0 0 0 0 0 0 \n 7.5034 3.6072 7.3691 C 0 0 0 0 0 0 \n 7.9804 5.0198 5.3781 C 0 0 0 0 0 0 \n 8.4536 9.1867 9.3665 H 0 0 0 0 0 0 \n 9.6267 10.7644 5.1014 H 0 0 0 0 0 0 \n 9.5951 10.3736 3.3646 H 0 0 0 0 0 0 \n 8.2801 9.8444 4.4423 H 0 0 0 0 0 0 \n 11.1858 8.8800 4.5903 H 0 0 0 0 0 0 \n 9.8137 7.9462 3.9139 H 0 0 0 0 0 0 \n 10.6648 6.0163 8.1045 H 0 0 0 0 0 0 \n 8.4981 5.4607 8.7845 H 0 0 0 0 0 0 \n 4.9762 8.1263 6.5938 H 0 0 0 0 0 0 \n 4.8700 7.1228 8.0487 H 0 0 0 0 0 0 \n 3.8358 8.9513 9.3195 H 0 0 0 0 0 0 \n 2.8680 8.5255 7.9142 H 0 0 0 0 0 0 \n 3.2522 10.5625 6.8682 H 0 0 0 0 0 0 \n 3.4599 11.0688 8.5354 H 0 0 0 0 0 0 \n 5.3880 11.9556 7.5328 H 0 0 0 0 0 0 \n 5.5137 10.6427 6.3701 H 0 0 0 0 0 0 \n 6.1928 10.4340 9.3508 H 0 0 0 0 0 0 \n 7.3290 10.5360 7.9995 H 0 0 0 0 0 0 \n 9.4449 4.2006 6.7193 H 0 0 0 0 0 0 \n 6.4870 3.9997 7.4824 H 0 0 0 0 0 0 \n 7.8476 3.2658 8.3511 H 0 0 0 0 0 0 \n 7.4568 2.7304 6.7140 H 0 0 0 0 0 0 \n 6.9489 5.3886 5.3766 H 0 0 0 0 0 0 \n 8.0084 4.1301 4.7386 H 0 0 0 0 0 0 \n 8.6058 5.7757 4.9018 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 23 1 0\n 1 24 1 0\n 1 25 1 0\n 2 3 1 0\n 2 26 1 0\n 2 27 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 11 1 0\n 6 28 1 0\n 7 8 1 0\n 7 19 1 0\n 7 29 1 0\n 8 9 2 0\n 9 10 1 0\n 9 13 1 0\n 10 11 1 0\n 10 22 1 0\n 11 12 2 0\n 13 14 1 0\n 13 18 1 0\n 14 15 1 0\n 14 30 1 0\n 14 31 1 0\n 15 16 1 0\n 15 32 1 0\n 15 33 1 0\n 16 17 1 0\n 16 34 1 0\n 16 35 1 0\n 17 18 1 0\n 17 36 1 0\n 17 37 1 0\n 18 38 1 0\n 18 39 1 0\n 19 20 1 0\n 19 21 1 0\n 19 40 1 0\n 20 41 1 0\n 20 42 1 0\n 20 43 1 0\n 21 44 1 0\n 21 45 1 0\n 21 46 1 0\nM END\n> <title>\n2037434\n> <dipole moment>\n5.908747\n> <xLogP>\n5.555000\n> <Point Group>\nC1\n> <Moments of Inertia>\n213.8763438.3 371.7573248.3 431.6114208.3 \n> <thermodynamics dE, dH, S, dG, CP>\n145.5416568.3 146.1340798.3 155.6021128.3 99.7413108.3 82.2572178.3 \n\n$$$$\n2058813\n PCMODEL v9.1 1.00000 0.00000\n";
sdf = sdf + "\n 50 54 0 0 0 0 1 V2000\n 13.2074 12.0606 10.7285 C 0 0 0 0 0 0 \n 12.5000 13.3982 10.9916 C 0 0 0 0 0 0 \n 10.7364 13.1727 10.5355 S 0 0 0 0 0 0 \n 10.8874 11.4595 10.5507 C 0 0 0 0 0 0 \n 12.1405 11.0323 10.6620 C 0 0 0 0 0 0 \n 12.4858 9.7205 10.6923 N 0 0 0 0 0 0 \n 11.5199 8.8550 10.5742 C 0 0 0 0 0 0 \n 10.1692 9.1827 10.4468 N 0 0 0 0 0 0 \n 9.7570 10.5180 10.4351 C 0 0 0 0 0 0 \n 8.5966 10.9073 10.3364 O 0 0 0 0 0 0 \n 9.1526 8.1973 10.3670 C 0 0 0 0 0 0 \n 8.6342 7.6309 11.5377 C 0 0 0 0 0 0 \n 7.6398 6.6541 11.4556 C 0 0 0 0 0 0 \n 7.1605 6.2562 10.2082 C 0 0 0 0 0 0 \n 7.6633 6.8291 9.0397 C 0 0 0 0 0 0 \n 8.6605 7.8040 9.1171 C 0 0 0 0 0 0 \n 5.9377 5.0497 10.1086 Cl 0 0 0 0 0 0 \n 11.9877 7.1587 10.5723 S 0 0 0 0 0 0 \n 12.9295 7.1021 12.1253 C 0 0 0 0 0 0 \n 12.0909 7.6428 13.2760 C 0 0 0 0 0 0 \n 11.2113 6.9618 13.7945 O 0 0 0 0 0 0 \n 12.4036 8.9548 13.5971 N 0 0 0 0 0 0 \n 11.6860 9.8187 14.4503 C 0 0 0 0 0 0 \n 12.0502 11.1709 14.4309 C 0 0 0 0 0 0 \n 11.3450 12.1056 15.1874 C 0 0 0 0 0 0 \n 10.3007 11.6917 16.0147 C 0 0 0 0 0 0 \n 9.9416 10.3480 16.0522 C 0 0 0 0 0 0 \n 10.6334 9.4129 15.2734 C 0 0 0 0 0 0 \n 9.5819 12.5486 16.8058 O 0 0 0 0 0 0 \n 10.2272 13.8216 16.9249 C 0 0 0 0 0 0 \n 10.7308 14.3017 15.5731 C 0 0 0 0 0 0 \n 11.7358 13.4150 15.0642 O 0 0 0 0 0 0 \n 13.0816 9.4096 12.9914 H 0 0 0 0 0 0 \n 13.9322 11.8544 11.5231 H 0 0 0 0 0 0 \n 13.7541 12.0977 9.7789 H 0 0 0 0 0 0 \n 12.5501 13.6581 12.0542 H 0 0 0 0 0 0 \n 12.9470 14.2123 10.4136 H 0 0 0 0 0 0 \n 8.9983 7.9381 12.5154 H 0 0 0 0 0 0 \n 7.2462 6.2103 12.3663 H 0 0 0 0 0 0 \n 7.2820 6.5230 8.0692 H 0 0 0 0 0 0 \n 9.0442 8.2515 8.2040 H 0 0 0 0 0 0 \n 13.8664 7.6578 12.0190 H 0 0 0 0 0 0 \n 13.1936 6.0640 12.3506 H 0 0 0 0 0 0 \n 12.8724 11.5197 13.8148 H 0 0 0 0 0 0 \n 9.1240 10.0214 16.6895 H 0 0 0 0 0 0 \n 10.3218 8.3749 15.3370 H 0 0 0 0 0 0 \n 11.0472 13.7290 17.6477 H 0 0 0 0 0 0 \n 9.4949 14.5280 17.3281 H 0 0 0 0 0 0 \n 9.9172 14.3653 14.8398 H 0 0 0 0 0 0 \n 11.1828 15.2939 15.6682 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 5 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 1 0\n 2 36 1 0\n 2 37 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 7 18 1 0\n 8 9 1 0\n 8 11 1 0\n 9 10 2 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 38 1 0\n 13 14 2 0\n 13 39 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 15 40 1 0\n 16 41 1 0\n 18 19 1 0\n 19 20 1 0\n 19 42 1 0\n 19 43 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 22 33 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 44 1 0\n 25 26 2 0\n 25 32 1 0\n 26 27 1 0\n 26 29 1 0\n 27 28 2 0\n 27 45 1 0\n 28 46 1 0\n 29 30 1 0\n";
sdf = sdf + " 30 31 1 0\n 30 47 1 0\n 30 48 1 0\n 31 32 1 0\n 31 49 1 0\n 31 50 1 0\nM END\n> <title>\n2058813\n> <dipole moment>\n8.868106\n> <xLogP>\n5.839000\n> <Point Group>\nC1\n> <Moments of Inertia>\n499.0013438.3 1068.1605228.3 1159.6611338.3 \n> <thermodynamics dE, dH, S, dG, CP>\n310.2884228.3 310.8808298.3 189.1724098.3 254.4790808.3 107.2120908.3 \n\n$$$$\n1764734\n PCMODEL v9.1 1.00000 0.00000\n\n 68 72 0 0 0 0 1 V2000\n 11.1147 18.2905 10.5880 C 0 0 0 0 0 0 \n 12.0682 17.1642 10.2218 C 0 0 0 0 0 0 \n 12.7709 16.6055 11.4580 C 0 0 0 0 0 0 \n 13.7179 15.4599 11.0954 C 0 0 0 0 0 0 \n 14.3351 14.8394 12.3516 C 0 0 0 0 0 0 \n 15.4215 13.8019 12.0514 C 0 0 0 0 0 0 \n 14.9544 12.6013 11.2534 C 0 0 0 0 0 0 \n 14.1755 11.5833 11.8370 C 0 0 0 0 0 0 \n 13.7915 10.4874 11.0652 C 0 0 0 0 0 0 \n 14.1712 10.4243 9.7223 C 0 0 0 0 0 0 \n 14.9376 11.4199 9.1039 C 0 0 0 0 0 0 \n 15.3230 12.5084 9.8938 C 0 0 0 0 0 0 \n 15.2658 11.3020 7.8085 C 0 0 0 0 0 0 \n 14.8477 10.2412 7.1032 C 0 0 0 0 0 0 \n 15.2843 10.2765 5.6808 C 0 0 0 0 0 0 \n 16.3651 11.3563 5.7105 C 0 0 0 0 0 0 \n 16.0636 12.2229 6.9363 C 0 0 0 0 0 0 \n 14.0345 9.1517 7.6543 C 0 0 0 0 0 0 \n 13.6593 8.2029 6.9789 O 0 0 0 0 0 0 \n 13.7271 9.2888 9.0019 O 0 0 0 0 0 0 \n 13.8437 11.7660 13.1515 O 0 0 0 0 0 0 \n 13.1006 10.7458 13.8022 C 0 0 0 0 0 0 \n 12.7310 11.1828 15.2120 C 0 0 0 0 0 0 \n 13.0541 10.4606 16.1612 O 0 0 0 0 0 0 \n 11.9623 12.4232 15.4308 C 0 0 0 0 0 0 \n 11.9233 13.0958 16.6531 C 0 0 0 0 0 0 \n 11.0608 14.1608 16.5260 N 0 0 0 0 0 0 \n 10.5964 14.2524 15.2307 C 0 0 0 0 0 0 \n 9.7398 15.1947 14.6307 C 0 0 0 0 0 0 \n 9.4035 15.0345 13.2865 C 0 0 0 0 0 0 \n 9.9069 13.9686 12.5572 C 0 0 0 0 0 0 \n 10.7621 13.0386 13.1594 C 0 0 0 0 0 0 \n 11.1317 13.1709 14.5201 C 0 0 0 0 0 0 \n 10.6881 15.0605 17.5997 C 0 0 0 0 0 0 \n 12.6417 12.7874 17.9276 C 0 0 0 0 0 0 \n 11.6493 19.1169 11.0673 H 0 0 0 0 0 0 \n 10.6234 18.6787 9.6904 H 0 0 0 0 0 0 \n 10.3385 17.9389 11.2753 H 0 0 0 0 0 0 \n 12.8111 17.5375 9.5075 H 0 0 0 0 0 0 \n 11.5064 16.3678 9.7199 H 0 0 0 0 0 0 \n 13.3366 17.4046 11.9525 H 0 0 0 0 0 0 \n 12.0230 16.2524 12.1763 H 0 0 0 0 0 0 \n 14.5103 15.8359 10.4372 H 0 0 0 0 0 0 \n 13.1646 14.6953 10.5376 H 0 0 0 0 0 0 \n 14.7850 15.6331 12.9611 H 0 0 0 0 0 0 \n 13.5426 14.3936 12.9614 H 0 0 0 0 0 0 \n 15.8534 13.4467 12.9960 H 0 0 0 0 0 0 \n 16.2508 14.2945 11.5271 H 0 0 0 0 0 0 \n 13.2014 9.6709 11.4651 H 0 0 0 0 0 0 \n 15.9187 13.3112 9.4625 H 0 0 0 0 0 0 \n 15.6963 9.3222 5.3394 H 0 0 0 0 0 0 \n 14.4519 10.5622 5.0291 H 0 0 0 0 0 0 \n 16.3884 11.9432 4.7866 H 0 0 0 0 0 0 \n 17.3524 10.8891 5.8229 H 0 0 0 0 0 0 \n 15.4704 13.1024 6.6618 H 0 0 0 0 0 0 \n 16.9959 12.5538 7.4048 H 0 0 0 0 0 0 \n 13.7235 9.8463 13.8850 H 0 0 0 0 0 0 \n 12.1767 10.4853 13.2765 H 0 0 0 0 0 0 \n 9.3388 16.0348 15.1888 H 0 0 0 0 0 0 \n 8.7433 15.7537 12.8078 H 0 0 0 0 0 0 \n 9.6428 13.8556 11.5087 H 0 0 0 0 0 0 \n 11.1369 12.2281 12.5454 H 0 0 0 0 0 0 \n 10.5767 14.4885 18.5244 H 0 0 0 0 0 0 \n 11.4748 15.8121 17.7002 H 0 0 0 0 0 0 \n 9.7318 15.5373 17.3761 H 0 0 0 0 0 0 \n 13.6366 12.3773 17.7285 H 0 0 0 0 0 0 \n 12.0737 12.0588 18.5142 H 0 0 0 0 0 0 \n 12.7951 13.6818 18.5389 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 36 1 0\n 1 37 1 0\n 1 38 1 0\n 2 3 1 0\n 2 39 1 0\n 2 40 1 0\n";
sdf = sdf + " 3 4 1 0\n 3 41 1 0\n 3 42 1 0\n 4 5 1 0\n 4 43 1 0\n 4 44 1 0\n 5 6 1 0\n 5 45 1 0\n 5 46 1 0\n 6 7 1 0\n 6 47 1 0\n 6 48 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 8 21 1 0\n 9 10 2 0\n 9 49 1 0\n 10 11 1 0\n 10 20 1 0\n 11 12 2 0\n 11 13 1 0\n 12 50 1 0\n 13 14 2 0\n 13 17 1 0\n 14 15 1 0\n 14 18 1 0\n 15 16 1 0\n 15 51 1 0\n 15 52 1 0\n 16 17 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 0\n 17 56 1 0\n 18 19 2 0\n 18 20 1 0\n 21 22 1 0\n 22 23 1 0\n 22 57 1 0\n 22 58 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 2 0\n 25 33 1 0\n 26 27 1 0\n 26 35 1 0\n 27 28 1 0\n 27 34 1 0\n 28 29 2 0\n 28 33 1 0\n 29 30 1 0\n 29 59 1 0\n 30 31 2 0\n 30 60 1 0\n 31 32 1 0\n 31 61 1 0\n 32 33 2 0\n 32 62 1 0\n 34 63 1 0\n 34 64 1 0\n 34 65 1 0\n 35 66 1 0\n 35 67 1 0\n 35 68 1 0\nM END\n> <title>\n1764734\n> <dipole moment>\n6.411308\n> <xLogP>\n11.117999\n> <Point Group>\nC1\n> <Moments of Inertia>\n478.6705028.3 1300.5455328.3 1547.7548838.3 \n> <thermodynamics dE, dH, S, dG, CP>\n475.8863228.3 476.4787298.3 210.8203288.3 413.6226508.3 126.6758048.3 \n\n$$$$\n540920\n PCMODEL v9.1 1.00000 0.00000\n\n 35 38 0 0 0 0 1 V2000\n 9.2769 3.9806 9.5247 C 0 0 0 0 0 0 \n 9.2651 5.4745 9.5644 C 0 0 0 0 0 0 \n 10.3633 6.2390 9.6214 C 0 0 0 0 0 0 \n 10.2818 7.5772 9.6494 C 0 0 0 0 0 0 \n 9.0856 8.1957 9.6270 C 0 0 0 0 0 0 \n 7.8301 7.4053 9.5407 C 0 0 0 0 0 0 \n 6.7228 7.9243 9.4950 O 0 0 0 0 0 0 \n 7.9761 6.0448 9.5271 O 0 0 0 0 0 0 \n 8.9883 9.7025 9.6592 C 0 0 0 0 0 0 \n 8.1682 10.2433 10.8194 C 0 0 0 0 0 0 \n 8.3588 10.1159 12.1862 C 0 0 0 0 0 0 \n 7.4393 10.7397 13.0344 C 0 0 0 0 0 0 \n 6.3563 11.4730 12.5138 C 0 0 0 0 0 0 \n 6.1714 11.5973 11.1349 C 0 0 0 0 0 0 \n 7.0893 10.9769 10.3164 C 0 0 0 0 0 0 \n 7.1028 10.9659 8.9284 N 0 0 0 0 0 0 \n";
sdf = sdf + " 8.1530 10.1972 8.4325 C 0 0 0 0 0 0 \n 8.3808 9.9797 7.2525 O 0 0 0 0 0 0 \n 10.3467 10.3822 9.5779 C 0 0 0 0 0 0 \n 11.4916 9.6709 9.6006 C 0 0 0 0 0 0 \n 11.4761 8.2877 9.7032 O 0 0 0 0 0 0 \n 12.7650 10.1843 9.5424 N 0 0 0 0 0 0 \n 10.4094 11.8046 9.4758 C 0 0 0 0 0 0 \n 10.4749 12.9616 9.4235 N 0 0 0 0 0 0 \n 6.3894 11.3623 8.3341 H 0 0 0 0 0 0 \n 12.8755 11.1571 9.8196 H 0 0 0 0 0 0 \n 13.4611 9.5647 9.9488 H 0 0 0 0 0 0 \n 10.2949 3.5780 9.5366 H 0 0 0 0 0 0 \n 8.7838 3.6228 8.6152 H 0 0 0 0 0 0 \n 8.7434 3.5751 10.3901 H 0 0 0 0 0 0 \n 11.3448 5.7693 9.6409 H 0 0 0 0 0 0 \n 9.1909 9.5530 12.5973 H 0 0 0 0 0 0 \n 7.5587 10.6589 14.1131 H 0 0 0 0 0 0 \n 5.6535 11.9474 13.1956 H 0 0 0 0 0 0 \n 5.3363 12.1597 10.7337 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 2 0\n 2 8 1 0\n 3 4 1 0\n 3 31 1 0\n 4 5 2 0\n 4 21 1 0\n 5 6 1 0\n 5 9 1 0\n 6 7 2 0\n 6 8 1 0\n 9 10 1 0\n 9 17 1 0\n 9 19 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 32 1 0\n 12 13 2 0\n 12 33 1 0\n 13 14 1 0\n 13 34 1 0\n 14 15 2 0\n 14 35 1 0\n 15 16 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 2 0\n 19 20 2 0\n 19 23 1 0\n 20 21 1 0\n 20 22 1 0\n 22 26 1 0\n 22 27 1 0\n 23 24 3 0\nM END\n> <title>\n540920\n> <dipole moment>\n6.726078\n> <xLogP>\n3.040000\n> <Point Group>\nC1\n> <Moments of Inertia>\n238.5069128.3 351.0466318.3 452.1494758.3 \n> <thermodynamics dE, dH, S, dG, CP>\n161.0000618.3 161.5924848.3 139.0141758.3 120.1454168.3 76.4130948.3 \n\n$$$$\n1835197\n PCMODEL v9.1 1.00000 0.00000\n\n 39 42 0 0 0 0 1 V2000\n 14.2222 12.4077 8.2452 C 0 0 0 0 0 0 \n 14.2735 12.2767 9.6347 C 0 0 0 0 0 0 \n 13.5791 11.2452 10.2896 C 0 0 0 0 0 0 \n 12.8123 10.3582 9.5125 C 0 0 0 0 0 0 \n 12.7678 10.4921 8.1244 C 0 0 0 0 0 0 \n 13.4706 11.5116 7.4878 C 0 0 0 0 0 0 \n 11.8355 9.3869 7.1913 Cl 0 0 0 0 0 0 \n 13.6380 11.1493 11.8056 C 0 0 0 0 0 0 \n 12.4069 11.6854 12.4499 C 0 0 0 0 0 0 \n 11.7693 10.7528 13.1526 C 0 0 0 0 0 0 \n 12.5379 9.5039 13.1297 C 0 0 0 0 0 0 \n 12.2952 8.5001 13.7711 O 0 0 0 0 0 0 \n 13.6252 9.7554 12.2861 N 0 0 0 0 0 0 \n 14.8439 8.9627 12.4340 C 0 0 0 0 0 0 \n 15.7725 8.9456 11.2208 C 0 0 0 0 0 0 \n 16.4592 10.1891 11.1044 O 0 0 0 0 0 0 \n 10.6176 10.9346 13.8742 O 0 0 0 0 0 0 \n 10.0592 12.1952 13.8215 C 0 0 0 0 0 0 \n 10.6433 13.2681 13.1303 C 0 0 0 0 0 0 \n 11.9176 13.0563 12.4174 C 0 0 0 0 0 0 \n 12.5237 13.9638 11.8662 O 0 0 0 0 0 0 \n 10.0314 14.5242 13.1223 C 0 0 0 0 0 0 \n 8.8304 14.6968 13.8085 C 0 0 0 0 0 0 \n 8.2424 13.6339 14.4991 C 0 0 0 0 0 0 \n";
sdf = sdf + " 8.8586 12.3799 14.5065 C 0 0 0 0 0 0 \n 7.9866 16.3886 13.8060 Br 0 0 0 0 0 0 \n 16.9341 10.1674 10.2545 H 0 0 0 0 0 0 \n 14.7621 13.2155 7.7570 H 0 0 0 0 0 0 \n 14.8543 12.9962 10.2113 H 0 0 0 0 0 0 \n 12.2517 9.5557 9.9866 H 0 0 0 0 0 0 \n 13.4312 11.6182 6.4073 H 0 0 0 0 0 0 \n 14.5261 11.6447 12.2157 H 0 0 0 0 0 0 \n 15.3711 9.3629 13.3084 H 0 0 0 0 0 0 \n 14.5458 7.9348 12.6696 H 0 0 0 0 0 0 \n 15.2216 8.7476 10.2968 H 0 0 0 0 0 0 \n 16.5299 8.1659 11.3489 H 0 0 0 0 0 0 \n 10.4898 15.3521 12.5860 H 0 0 0 0 0 0 \n 7.3059 13.7726 15.0349 H 0 0 0 0 0 0 \n 8.4023 11.5525 15.0450 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 30 1 0\n 5 6 2 0\n 5 7 1 0\n 6 31 1 0\n 8 9 1 0\n 8 13 1 0\n 8 32 1 0\n 9 10 2 0\n 9 20 1 0\n 10 11 1 0\n 10 17 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 33 1 0\n 14 34 1 0\n 15 16 1 0\n 15 35 1 0\n 15 36 1 0\n 16 27 1 0\n 17 18 1 0\n 18 19 2 0\n 18 25 1 0\n 19 20 1 0\n 19 22 1 0\n 20 21 2 0\n 22 23 2 0\n 22 37 1 0\n 23 24 1 0\n 23 26 1 0\n 24 25 2 0\n 24 38 1 0\n 25 39 1 0\nM END\n> <title>\n1835197\n> <dipole moment>\n1.991061\n> <xLogP>\n4.278000\n> <Point Group>\nC1\n> <Moments of Inertia>\n330.3064588.3 1088.6529548.3 1213.5074468.3 \n> <thermodynamics dE, dH, S, dG, CP>\n212.8980268.3 213.4904488.3 160.2903148.3 165.6998908.3 85.5286108.3 \n\n$$$$\n1915569\n PCMODEL v9.1 1.00000 0.00000\n\n 45 47 0 0 0 0 1 V2000\n 8.4330 8.9219 4.5104 C 0 0 0 0 0 0 \n 7.8121 10.1713 5.1377 C 0 0 0 0 0 0 \n 6.3070 10.2423 4.8457 C 0 0 0 0 0 0 \n 8.4746 11.3995 4.4766 C 0 0 0 0 0 0 \n 8.0861 10.2479 6.5811 N 0 0 0 0 0 0 \n 7.7790 9.4678 7.6600 C 0 0 0 0 0 0 \n 8.0628 9.9005 8.7760 O 0 0 0 0 0 0 \n 7.0775 8.1607 7.5119 C 0 0 0 0 0 0 \n 6.7741 7.4054 8.7842 C 0 0 0 0 0 0 \n 7.7605 6.8067 7.7880 C 0 0 0 0 0 0 \n 9.2706 6.8244 8.0791 C 0 0 0 0 0 0 \n 9.7933 6.8208 9.3850 C 0 0 0 0 0 0 \n 11.1708 6.8338 9.6263 C 0 0 0 0 0 0 \n 12.0654 6.8386 8.5616 C 0 0 0 0 0 0 \n 11.5820 6.8239 7.2581 C 0 0 0 0 0 0 \n 10.2037 6.8129 7.0253 C 0 0 0 0 0 0 \n 7.2412 5.5066 7.1388 C 0 0 0 0 0 0 \n 6.7007 5.4540 5.8429 C 0 0 0 0 0 0 \n 6.2395 4.2557 5.2871 C 0 0 0 0 0 0 \n 6.3072 3.0747 6.0190 C 0 0 0 0 0 0 \n 6.8333 3.0927 7.3056 C 0 0 0 0 0 0 \n 7.2915 4.2933 7.8542 C 0 0 0 0 0 0 \n 8.5388 11.0954 6.9053 H 0 0 0 0 0 0 \n 8.2812 8.9037 3.4253 H 0 0 0 0 0 0 \n";
sdf = sdf + " 9.5121 8.8838 4.6967 H 0 0 0 0 0 0 \n 7.9985 8.0090 4.9146 H 0 0 0 0 0 0 \n 6.1183 10.3345 3.7698 H 0 0 0 0 0 0 \n 5.7722 9.3526 5.1837 H 0 0 0 0 0 0 \n 5.8511 11.1075 5.3407 H 0 0 0 0 0 0 \n 8.3183 11.4060 3.3920 H 0 0 0 0 0 0 \n 8.0665 12.3337 4.8801 H 0 0 0 0 0 0 \n 9.5555 11.4113 4.6605 H 0 0 0 0 0 0 \n 6.2525 8.1769 6.8147 H 0 0 0 0 0 0 \n 7.1327 7.8094 9.7238 H 0 0 0 0 0 0 \n 5.7864 6.9647 8.8763 H 0 0 0 0 0 0 \n 9.1203 6.8145 10.2386 H 0 0 0 0 0 0 \n 11.5398 6.8431 10.6484 H 0 0 0 0 0 0 \n 13.1355 6.8500 8.7480 H 0 0 0 0 0 0 \n 12.2736 6.8169 6.4204 H 0 0 0 0 0 0 \n 9.8489 6.7799 5.9986 H 0 0 0 0 0 0 \n 6.6244 6.3568 5.2465 H 0 0 0 0 0 0 \n 5.8269 4.2478 4.2816 H 0 0 0 0 0 0 \n 5.9510 2.1430 5.5880 H 0 0 0 0 0 0 \n 6.8918 2.1752 7.8851 H 0 0 0 0 0 0 \n 7.7038 4.2868 8.8618 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 4 32 1 0\n 5 6 1 0\n 5 23 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 10 1 0\n 8 33 1 0\n 9 10 1 0\n 9 34 1 0\n 9 35 1 0\n 10 11 1 0\n 10 17 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 36 1 0\n 13 14 2 0\n 13 37 1 0\n 14 15 1 0\n 14 38 1 0\n 15 16 2 0\n 15 39 1 0\n 16 40 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 41 1 0\n 19 20 2 0\n 19 42 1 0\n 20 21 1 0\n 20 43 1 0\n 21 22 2 0\n 21 44 1 0\n 22 45 1 0\nM END\n> <title>\n1915569\n> <dipole moment>\n4.317211\n> <xLogP>\n7.287001\n> <Point Group>\nC1\n> <Moments of Inertia>\n255.1080788.3 353.6297308.3 476.1059278.3 \n> <thermodynamics dE, dH, S, dG, CP>\n278.2796638.3 278.8721018.3 148.8792578.3 234.4837348.3 83.2998668.3 \n\n$$$$\n1360871\n PCMODEL v9.1 1.00000 0.00000\n\n 55 57 0 0 0 0 1 V2000\n 9.7369 15.4845 8.4770 C 0 0 0 0 0 0 \n 10.6261 14.3517 8.8991 C 0 0 0 0 0 0 \n 11.4749 13.7358 7.9690 C 0 0 0 0 0 0 \n 12.3198 12.6967 8.3613 C 0 0 0 0 0 0 \n 12.3142 12.2711 9.6913 C 0 0 0 0 0 0 \n 11.5036 12.9022 10.6379 C 0 0 0 0 0 0 \n 10.6599 13.9399 10.2382 C 0 0 0 0 0 0 \n 13.3936 10.9473 10.1749 S 0 0 0 0 0 0 \n 14.7237 11.3440 9.7617 O 0 0 0 0 0 0 \n 13.1123 10.6361 11.5649 O 0 0 0 0 0 0 \n 12.8752 9.6108 9.2338 N 0 0 0 0 0 0 \n 11.5491 9.0250 9.6010 C 0 0 0 0 0 0 \n 10.3855 9.8339 9.0544 C 0 0 0 0 0 0 \n";
sdf = sdf + " 10.3747 10.2299 7.8837 O 0 0 0 0 0 0 \n 9.2884 10.1096 9.8294 N 0 0 0 0 0 0 \n 8.9348 9.5212 11.0499 C 0 0 0 0 0 0 \n 9.6837 9.7397 12.2059 C 0 0 0 0 0 0 \n 9.2984 9.1594 13.4196 C 0 0 0 0 0 0 \n 8.1183 8.3925 13.4835 C 0 0 0 0 0 0 \n 7.3528 8.2120 12.3265 C 0 0 0 0 0 0 \n 7.7578 8.7792 11.1147 C 0 0 0 0 0 0 \n 7.8065 7.8672 14.7120 O 0 0 0 0 0 0 \n 6.6250 7.0864 14.8173 C 0 0 0 0 0 0 \n 9.9940 9.3107 14.5945 O 0 0 0 0 0 0 \n 11.3387 9.7668 14.4975 C 0 0 0 0 0 0 \n 13.8923 8.6134 9.0145 C 0 0 0 0 0 0 \n 14.1268 8.2089 7.6987 C 0 0 0 0 0 0 \n 15.0356 7.1839 7.4328 C 0 0 0 0 0 0 \n 15.6937 6.5467 8.4844 C 0 0 0 0 0 0 \n 15.4385 6.9281 9.8017 C 0 0 0 0 0 0 \n 14.5294 7.9533 10.0695 C 0 0 0 0 0 0 \n 8.5386 10.5133 9.2769 H 0 0 0 0 0 0 \n 8.8302 15.5177 9.0902 H 0 0 0 0 0 0 \n 9.4193 15.3643 7.4360 H 0 0 0 0 0 0 \n 10.2679 16.4359 8.5783 H 0 0 0 0 0 0 \n 11.4783 14.0575 6.9295 H 0 0 0 0 0 0 \n 12.9658 12.2171 7.6292 H 0 0 0 0 0 0 \n 11.5258 12.6056 11.6829 H 0 0 0 0 0 0 \n 10.0303 14.4298 10.9783 H 0 0 0 0 0 0 \n 11.4429 8.0309 9.1451 H 0 0 0 0 0 0 \n 11.5061 8.8567 10.6755 H 0 0 0 0 0 0 \n 10.5543 10.3814 12.1577 H 0 0 0 0 0 0 \n 6.4344 7.6344 12.3343 H 0 0 0 0 0 0 \n 7.1479 8.6245 10.2278 H 0 0 0 0 0 0 \n 6.5366 6.7519 15.8554 H 0 0 0 0 0 0 \n 6.6834 6.1943 14.1849 H 0 0 0 0 0 0 \n 5.7362 7.6814 14.5831 H 0 0 0 0 0 0 \n 11.7980 9.6644 15.4854 H 0 0 0 0 0 0 \n 11.3723 10.8262 14.2244 H 0 0 0 0 0 0 \n 11.9185 9.1565 13.7969 H 0 0 0 0 0 0 \n 13.6082 8.6981 6.8782 H 0 0 0 0 0 0 \n 15.2287 6.8825 6.4066 H 0 0 0 0 0 0 \n 16.4041 5.7501 8.2774 H 0 0 0 0 0 0 \n 15.9462 6.4257 10.6211 H 0 0 0 0 0 0 \n 14.3313 8.2269 11.1022 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 36 1 0\n 4 5 2 0\n 4 37 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 38 1 0\n 7 39 1 0\n 8 9 2 0\n 8 10 2 0\n 8 11 1 0\n 11 12 1 0\n 11 26 1 0\n 12 13 1 0\n 12 40 1 0\n 12 41 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 32 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 42 1 0\n 18 19 2 0\n 18 24 1 0\n 19 20 1 0\n 19 22 1 0\n 20 21 2 0\n 20 43 1 0\n 21 44 1 0\n 22 23 1 0\n 23 45 1 0\n 23 46 1 0\n 23 47 1 0\n 24 25 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 27 51 1 0\n 28 29 2 0\n 28 52 1 0\n 29 30 1 0\n 29 53 1 0\n 30 31 2 0\n 30 54 1 0\n 31 55 1 0\nM END\n";
sdf = sdf + "> <title>\n1360871\n> <dipole moment>\n6.188437\n> <xLogP>\n5.752001\n> <Point Group>\nC1\n> <Moments of Inertia>\n530.9226078.3 792.4073498.3 1066.5898448.3 \n> <thermodynamics dE, dH, S, dG, CP>\n354.5061958.3 355.0986028.3 195.7180028.3 296.7453008.3 111.9568798.3 \n\n$$$$\n1710332\n PCMODEL v9.1 1.00000 0.00000\n\n 54 57 0 0 0 0 1 V2000\n 14.9257 14.5427 3.8420 C 0 0 0 0 0 0 \n 14.1795 14.4877 5.1656 C 0 0 0 0 0 0 \n 13.4505 13.1556 5.3418 C 0 0 0 0 0 0 \n 12.7527 13.0881 6.6610 C 0 0 0 0 0 0 \n 13.3275 12.7351 7.7897 N 0 0 0 0 0 0 \n 12.4490 12.7803 8.8518 N 0 0 0 0 0 0 \n 11.2219 13.1163 8.4996 C 0 0 0 0 0 0 \n 11.0892 13.4761 6.8126 S 0 0 0 0 0 0 \n 10.1212 13.2518 9.2796 N 0 0 0 0 0 0 \n 9.8117 12.3117 10.1236 C 0 0 0 0 0 0 \n 10.4973 11.0102 10.3422 C 0 0 0 0 0 0 \n 10.0402 10.1061 11.2242 C 0 0 0 0 0 0 \n 8.9063 10.3154 11.9956 O 0 0 0 0 0 0 \n 8.2334 11.5016 11.8677 C 0 0 0 0 0 0 \n 8.6159 12.5116 10.9879 C 0 0 0 0 0 0 \n 7.8761 13.7039 10.9246 C 0 0 0 0 0 0 \n 6.7568 13.8779 11.7399 C 0 0 0 0 0 0 \n 6.3797 12.8552 12.6141 C 0 0 0 0 0 0 \n 7.1132 11.6698 12.6801 C 0 0 0 0 0 0 \n 5.9543 14.9845 11.7781 O 0 0 0 0 0 0 \n 6.3147 16.0710 10.9331 C 0 0 0 0 0 0 \n 10.6838 8.7978 11.4922 C 0 0 0 0 0 0 \n 10.7353 8.2897 12.8033 C 0 0 0 0 0 0 \n 11.3297 7.0508 13.0889 C 0 0 0 0 0 0 \n 11.9047 6.3194 12.0367 C 0 0 0 0 0 0 \n 11.8271 6.8025 10.7269 C 0 0 0 0 0 0 \n 11.2264 8.0319 10.4551 C 0 0 0 0 0 0 \n 12.5150 5.0949 12.1404 O 0 0 0 0 0 0 \n 13.3766 4.9404 13.2637 C 0 0 0 0 0 0 \n 11.3680 6.4953 14.3408 O 0 0 0 0 0 0 \n 10.6827 7.1674 15.3893 C 0 0 0 0 0 0 \n 15.4372 15.5044 3.7345 H 0 0 0 0 0 0 \n 15.6781 13.7497 3.7831 H 0 0 0 0 0 0 \n 14.2374 14.4278 2.9986 H 0 0 0 0 0 0 \n 13.4645 15.3181 5.2103 H 0 0 0 0 0 0 \n 14.8919 14.6394 5.9859 H 0 0 0 0 0 0 \n 12.7400 13.0046 4.5199 H 0 0 0 0 0 0 \n 14.1714 12.3303 5.2858 H 0 0 0 0 0 0 \n 11.3953 10.8065 9.7728 H 0 0 0 0 0 0 \n 8.1929 14.4801 10.2359 H 0 0 0 0 0 0 \n 5.5074 12.9853 13.2507 H 0 0 0 0 0 0 \n 6.8098 10.8823 13.3646 H 0 0 0 0 0 0 \n 5.5854 16.8717 11.0890 H 0 0 0 0 0 0 \n 7.3024 16.4640 11.1957 H 0 0 0 0 0 0 \n 6.2708 15.7817 9.8779 H 0 0 0 0 0 0 \n 10.3018 8.8895 13.5978 H 0 0 0 0 0 0 \n 12.2463 6.2160 9.9127 H 0 0 0 0 0 0 \n 11.1829 8.3723 9.4233 H 0 0 0 0 0 0 \n 14.1492 4.2151 12.9898 H 0 0 0 0 0 0 \n 12.8252 4.5244 14.1118 H 0 0 0 0 0 0 \n 13.8836 5.8723 13.5383 H 0 0 0 0 0 0 \n 10.7748 6.5574 16.2931 H 0 0 0 0 0 0 \n 9.6157 7.2697 15.1652 H 0 0 0 0 0 0 \n 11.1408 8.1395 15.5983 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 2 35 1 0\n 2 36 1 0\n 3 4 1 0\n 3 37 1 0\n 3 38 1 0\n 4 5 2 0\n 4 8 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 7 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 15 1 0\n 11 12 2 0\n 11 39 1 0\n 12 13 1 0\n 12 22 1 0\n 13 14 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n";
sdf = sdf + " 16 40 1 0\n 17 18 1 0\n 17 20 1 0\n 18 19 2 0\n 18 41 1 0\n 19 42 1 0\n 20 21 1 0\n 21 43 1 0\n 21 44 1 0\n 21 45 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 46 1 0\n 24 25 2 0\n 24 30 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 47 1 0\n 27 48 1 0\n 28 29 1 0\n 29 49 1 0\n 29 50 1 0\n 29 51 1 0\n 30 31 1 0\n 31 52 1 0\n 31 53 1 0\n 31 54 1 0\nM END\n> <title>\n1710332\n> <dipole moment>\n2.600231\n> <xLogP>\n11.939000\n> <Point Group>\nC1\n> <Moments of Inertia>\n665.2861338.3 1095.4053968.3 1709.7645268.3 \n> <thermodynamics dE, dH, S, dG, CP>\n352.7644968.3 353.3569038.3 200.4620518.3 293.5891428.3 111.1306468.3 \n\n$$$$\n620984\n PCMODEL v9.1 1.00000 0.00000\n\n 38 40 0 0 0 0 1 V2000\n 5.7114 8.9859 8.4854 C 0 0 0 0 0 0 \n 6.6258 7.9398 7.9058 C 0 0 0 0 0 0 \n 7.9565 8.2845 7.6101 C 0 0 0 0 0 0 \n 8.8648 7.3566 7.0685 C 0 0 0 0 0 0 \n 8.4170 6.0473 6.8069 C 0 0 0 0 0 0 \n 7.0866 5.7024 7.1038 C 0 0 0 0 0 0 \n 6.1782 6.6304 7.6452 C 0 0 0 0 0 0 \n 4.7998 6.2005 7.9200 C 0 0 0 0 0 0 \n 4.4950 5.4715 9.0797 C 0 0 0 0 0 0 \n 3.1864 5.0581 9.3402 C 0 0 0 0 0 0 \n 2.1660 5.3672 8.4430 C 0 0 0 0 0 0 \n 2.4527 6.0876 7.2853 C 0 0 0 0 0 0 \n 3.7616 6.4998 7.0248 C 0 0 0 0 0 0 \n 9.3320 4.9994 6.2311 C 0 0 0 0 0 0 \n 10.2433 7.7869 6.7949 C 0 0 0 0 0 0 \n 10.5469 8.5252 5.6407 C 0 0 0 0 0 0 \n 11.8556 8.9385 5.3807 C 0 0 0 0 0 0 \n 12.8773 8.6210 6.2733 C 0 0 0 0 0 0 \n 12.5919 7.8916 7.4256 C 0 0 0 0 0 0 \n 11.2830 7.4785 7.6853 C 0 0 0 0 0 0 \n 5.2491 8.6257 9.4100 H 0 0 0 0 0 0 \n 4.9323 9.2514 7.7641 H 0 0 0 0 0 0 \n 6.2584 9.9014 8.7352 H 0 0 0 0 0 0 \n 8.3024 9.2982 7.8117 H 0 0 0 0 0 0 \n 6.7412 4.6882 6.9038 H 0 0 0 0 0 0 \n 5.2825 5.2260 9.7893 H 0 0 0 0 0 0 \n 2.9652 4.4951 10.2431 H 0 0 0 0 0 0 \n 1.1478 5.0454 8.6453 H 0 0 0 0 0 0 \n 1.6587 6.3283 6.5834 H 0 0 0 0 0 0 \n 3.9735 7.0584 6.1154 H 0 0 0 0 0 0 \n 8.7783 4.0979 5.9467 H 0 0 0 0 0 0 \n 10.0867 4.7087 6.9685 H 0 0 0 0 0 0 \n 9.8252 5.3699 5.3267 H 0 0 0 0 0 0 \n 9.7584 8.7773 4.9346 H 0 0 0 0 0 0 \n 12.0760 9.5072 4.4813 H 0 0 0 0 0 0 \n 13.8956 8.9428 6.0713 H 0 0 0 0 0 0 \n 13.3870 7.6442 8.1238 H 0 0 0 0 0 0 \n 11.0729 6.9121 8.5902 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 21 1 0\n 1 22 1 0\n 1 23 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 24 1 0\n 4 5 2 0\n 4 15 1 0\n 5 6 1 0\n 5 14 1 0\n 6 7 2 0\n 6 25 1 0\n";
sdf = sdf + " 7 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 26 1 0\n 10 11 2 0\n 10 27 1 0\n 11 12 1 0\n 11 28 1 0\n 12 13 2 0\n 12 29 1 0\n 13 30 1 0\n 14 31 1 0\n 14 32 1 0\n 14 33 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 34 1 0\n 17 18 2 0\n 17 35 1 0\n 18 19 1 0\n 18 36 1 0\n 19 20 2 0\n 19 37 1 0\n 20 38 1 0\nM END\n> <title>\n620984\n> <dipole moment>\n0.004631\n> <xLogP>\n9.016000\n> <Point Group>\nCi\n> <Moments of Inertia>\n77.8925028.3 559.4954228.3 581.6980598.3 \n> <thermodynamics dE, dH, S, dG, CP>\n277.2254648.3 277.8178718.3 136.9714818.3 236.9798438.3 69.4732598.3 \n\n$$$$\n2118764\n PCMODEL v9.1 1.00000 0.00000\n\n 42 45 0 0 0 0 1 V2000\n 13.5097 14.3008 6.7278 C 0 0 0 0 0 0 \n 13.1157 13.1666 7.5853 C 0 0 0 0 0 0 \n 13.4088 12.8059 8.8809 C 0 0 0 0 0 0 \n 12.7139 11.5945 9.1210 C 0 0 0 0 0 0 \n 12.0357 11.2818 7.9563 C 0 0 0 0 0 0 \n 12.2848 12.2489 7.0207 O 0 0 0 0 0 0 \n 11.1477 10.1951 7.5523 C 0 0 0 0 0 0 \n 10.8256 10.1438 6.2387 N 0 0 0 0 0 0 \n 10.0220 9.1663 5.7876 C 0 0 0 0 0 0 \n 9.7155 9.1323 4.4337 C 0 0 0 0 0 0 \n 8.8810 8.1538 3.8879 C 0 0 0 0 0 0 \n 8.3339 7.1799 4.7111 C 0 0 0 0 0 0 \n 8.6252 7.1915 6.0735 C 0 0 0 0 0 0 \n 9.4725 8.1829 6.6291 C 0 0 0 0 0 0 \n 9.8117 8.2811 7.9921 C 0 0 0 0 0 0 \n 10.6604 9.2812 8.4652 C 0 0 0 0 0 0 \n 9.2687 7.3318 8.9833 C 0 0 0 0 0 0 \n 9.6147 6.1623 8.9183 O 0 0 0 0 0 0 \n 8.3991 7.9167 9.8845 N 0 0 0 0 0 0 \n 7.7145 7.2761 10.9377 C 0 0 0 0 0 0 \n 7.9850 5.9724 11.3584 C 0 0 0 0 0 0 \n 7.2684 5.4027 12.4154 C 0 0 0 0 0 0 \n 6.2767 6.1346 13.0655 C 0 0 0 0 0 0 \n 6.0026 7.4421 12.6597 C 0 0 0 0 0 0 \n 6.7225 8.0104 11.6000 C 0 0 0 0 0 0 \n 4.9880 8.2048 13.3251 C 0 0 0 0 0 0 \n 4.1703 8.8321 13.8587 N 0 0 0 0 0 0 \n 8.1539 8.8857 9.7154 H 0 0 0 0 0 0 \n 14.1442 15.0048 7.2750 H 0 0 0 0 0 0 \n 12.6252 14.8411 6.3766 H 0 0 0 0 0 0 \n 14.0669 13.9455 5.8557 H 0 0 0 0 0 0 \n 14.0461 13.3479 9.5657 H 0 0 0 0 0 0 \n 12.7170 11.0193 10.0357 H 0 0 0 0 0 0 \n 10.1415 9.8930 3.7823 H 0 0 0 0 0 0 \n 8.6659 8.1566 2.8224 H 0 0 0 0 0 0 \n 7.6871 6.4106 4.2969 H 0 0 0 0 0 0 \n 8.1952 6.4117 6.7006 H 0 0 0 0 0 0 \n 10.9295 9.3296 9.5143 H 0 0 0 0 0 0 \n 8.7554 5.3695 10.8857 H 0 0 0 0 0 0 \n 7.4898 4.3845 12.7282 H 0 0 0 0 0 0 \n 5.7255 5.6797 13.8864 H 0 0 0 0 0 0 \n 6.4967 9.0301 11.2942 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 32 1 0\n 4 5 2 0\n 4 33 1 0\n 5 6 1 0\n 5 7 1 0\n 7 8 2 0\n";
sdf = sdf + " 7 16 1 0\n 8 9 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 34 1 0\n 11 12 2 0\n 11 35 1 0\n 12 13 1 0\n 12 36 1 0\n 13 14 2 0\n 13 37 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 38 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 39 1 0\n 22 23 2 0\n 22 40 1 0\n 23 24 1 0\n 23 41 1 0\n 24 25 2 0\n 24 26 1 0\n 25 42 1 0\n 26 27 3 0\nM END\n> <title>\n2118764\n> <dipole moment>\n1.618458\n> <xLogP>\n7.627999\n> <Point Group>\nC1\n> <Moments of Inertia>\n327.7535408.3 893.2341928.3 1101.5036628.3 \n> <thermodynamics dE, dH, S, dG, CP>\n267.2922368.3 267.8846748.3 165.8393868.3 218.4396518.3 87.0169458.3 \n\n$$$$\n577605\n PCMODEL v9.1 1.00000 0.00000\n\n 30 30 0 0 0 0 1 V2000\n 5.6968 7.5238 2.3173 C 0 0 0 0 0 0 \n 5.4153 6.7632 3.4927 O 0 0 0 0 0 0 \n 4.1392 6.2978 3.5679 C 0 0 0 0 0 0 \n 3.2691 6.5113 2.7302 O 0 0 0 0 0 0 \n 3.9120 5.4417 4.8143 C 0 0 0 0 0 0 \n 4.3367 6.2020 6.1088 C 0 0 0 0 0 0 \n 3.3875 5.9196 7.2916 C 0 0 0 0 0 0 \n 3.6454 4.5758 7.9620 C 0 0 0 0 0 0 \n 5.0758 4.4675 8.4634 C 0 0 0 0 0 0 \n 6.0768 4.8123 7.3859 C 0 0 0 0 0 0 \n 7.1488 4.2114 7.3025 O 0 0 0 0 0 0 \n 5.8028 6.0441 6.5451 C 0 0 0 0 0 0 \n 4.6488 3.7771 4.5619 S 0 0 0 0 0 0 \n 3.6676 3.2210 3.1430 C 0 0 0 0 0 0 \n 6.7409 7.8451 2.3645 H 0 0 0 0 0 0 \n 5.5631 6.9079 1.4225 H 0 0 0 0 0 0 \n 5.0612 8.4138 2.2755 H 0 0 0 0 0 0 \n 2.8258 5.2919 4.8642 H 0 0 0 0 0 0 \n 4.2008 7.2710 5.8849 H 0 0 0 0 0 0 \n 2.3420 5.9768 6.9665 H 0 0 0 0 0 0 \n 3.5159 6.7132 8.0401 H 0 0 0 0 0 0 \n 2.9577 4.4540 8.8071 H 0 0 0 0 0 0 \n 3.4264 3.7592 7.2667 H 0 0 0 0 0 0 \n 5.2669 3.4476 8.8137 H 0 0 0 0 0 0 \n 5.2411 5.1523 9.3026 H 0 0 0 0 0 0 \n 6.4791 6.0428 5.6849 H 0 0 0 0 0 0 \n 6.0827 6.9031 7.1685 H 0 0 0 0 0 0 \n 3.9060 2.1740 2.9372 H 0 0 0 0 0 0 \n 2.5994 3.2944 3.3627 H 0 0 0 0 0 0 \n 3.9067 3.8057 2.2515 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 15 1 0\n 1 16 1 0\n 1 17 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 13 1 0\n 5 18 1 0\n 6 7 1 0\n 6 12 1 0\n 6 19 1 0\n 7 8 1 0\n 7 20 1 0\n 7 21 1 0\n 8 9 1 0\n 8 22 1 0\n 8 23 1 0\n";
sdf = sdf + " 9 10 1 0\n 9 24 1 0\n 9 25 1 0\n 10 11 2 0\n 10 12 1 0\n 12 26 1 0\n 12 27 1 0\n 13 14 1 0\n 14 28 1 0\n 14 29 1 0\n 14 30 1 0\nM END\n> <title>\n577605\n> <dipole moment>\n4.548780\n> <xLogP>\n3.018000\n> <Point Group>\nC1\n> <Moments of Inertia>\n94.5671168.3 199.0716558.3 213.3413098.3 \n> <thermodynamics dE, dH, S, dG, CP>\n197.8667308.3 198.4591528.3 125.1750268.3 161.1382148.3 57.2938358.3 \n\n$$$$\n1478446\n PCMODEL v9.1 1.00000 0.00000\n\n 33 35 0 0 0 0 1 V2000\n 6.1327 12.7931 9.2367 C 0 0 0 0 0 0 \n 7.1546 13.6770 8.8867 C 0 0 0 0 0 0 \n 8.2741 13.2141 8.1909 C 0 0 0 0 0 0 \n 8.3759 11.8636 7.8504 C 0 0 0 0 0 0 \n 7.3594 10.9768 8.2199 C 0 0 0 0 0 0 \n 6.2297 11.4432 8.8974 C 0 0 0 0 0 0 \n 7.4039 9.6472 7.8719 O 0 0 0 0 0 0 \n 8.1369 8.8244 8.7236 C 0 0 0 0 0 0 \n 8.4941 9.2622 9.9407 N 0 0 0 0 0 0 \n 9.1973 8.4147 10.7102 C 0 0 0 0 0 0 \n 9.5381 7.1640 10.3248 N 0 0 0 0 0 0 \n 9.1531 6.7530 9.0877 C 0 0 0 0 0 0 \n 8.4309 7.5720 8.2432 C 0 0 0 0 0 0 \n 9.5137 5.3543 8.6175 C 0 0 0 0 0 0 \n 10.3138 4.6650 9.4784 F 0 0 0 0 0 0 \n 8.4120 4.5727 8.4247 F 0 0 0 0 0 0 \n 10.1714 5.3596 7.4218 F 0 0 0 0 0 0 \n 9.6297 8.8689 12.0581 C 0 0 0 0 0 0 \n 10.3610 8.0397 12.9151 C 0 0 0 0 0 0 \n 10.7527 8.5119 14.1671 C 0 0 0 0 0 0 \n 10.4095 9.8023 14.5441 C 0 0 0 0 0 0 \n 9.6840 10.5691 13.6512 C 0 0 0 0 0 0 \n 9.2905 10.1358 12.4343 N 0 0 0 0 0 0 \n 9.7554 11.3370 6.9555 Cl 0 0 0 0 0 0 \n 5.2628 13.1545 9.7794 H 0 0 0 0 0 0 \n 7.0794 14.7277 9.1561 H 0 0 0 0 0 0 \n 9.0621 13.9106 7.9173 H 0 0 0 0 0 0 \n 5.4375 10.7540 9.1752 H 0 0 0 0 0 0 \n 8.1186 7.2576 7.2552 H 0 0 0 0 0 0 \n 10.6293 7.0310 12.6138 H 0 0 0 0 0 0 \n 11.3225 7.8751 14.8380 H 0 0 0 0 0 0 \n 10.7003 10.2021 15.5087 H 0 0 0 0 0 0 \n 9.3899 11.5859 13.8952 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 25 1 0\n 2 3 1 0\n 2 26 1 0\n 3 4 2 0\n 3 27 1 0\n 4 5 1 0\n 4 24 1 0\n 5 6 2 0\n 5 7 1 0\n 6 28 1 0\n 7 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 10 11 2 0\n 10 18 1 0\n 11 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 29 1 0\n 14 15 1 0\n 14 16 1 0\n 14 17 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 30 1 0\n 20 21 2 0\n 20 31 1 0\n 21 22 1 0\n 21 32 1 0\n 22 23 2 0\n 22 33 1 0\nM END\n> <title>\n";
sdf = sdf + "1478446\n> <dipole moment>\n2.470742\n> <xLogP>\n9.177999\n> <Point Group>\nC1\n> <Moments of Inertia>\n350.5819408.3 498.3538218.3 744.1099248.3 \n> <thermodynamics dE, dH, S, dG, CP>\n261.9852918.3 262.5777288.3 157.8669898.3 215.5096748.3 75.9490208.3 \n\n$$$$\n1225534\n PCMODEL v9.1 1.00000 0.00000\n\n 58 60 0 0 0 0 1 V2000\n 15.2342 13.9127 12.6424 C 0 0 0 0 0 0 \n 14.3285 13.3140 13.6823 C 0 0 0 0 0 0 \n 14.7622 12.3794 14.6415 C 0 0 0 0 0 0 \n 13.8809 11.8544 15.5983 C 0 0 0 0 0 0 \n 12.5400 12.2404 15.5861 C 0 0 0 0 0 0 \n 12.0715 13.1413 14.6213 C 0 0 0 0 0 0 \n 12.9702 13.6876 13.6954 C 0 0 0 0 0 0 \n 10.6366 13.5239 14.6754 C 0 0 0 0 0 0 \n 10.0526 13.5151 15.7593 O 0 0 0 0 0 0 \n 9.9446 13.8738 13.5310 N 0 0 0 0 0 0 \n 10.4065 13.6436 12.2759 N 0 0 0 0 0 0 \n 9.6470 13.9211 11.2555 C 0 0 0 0 0 0 \n 8.2609 14.5236 11.3490 C 0 0 0 0 0 0 \n 10.1680 13.5927 9.8936 C 0 0 0 0 0 0 \n 11.5507 13.6266 9.6725 C 0 0 0 0 0 0 \n 12.0608 13.2809 8.4226 C 0 0 0 0 0 0 \n 11.2039 12.9338 7.3790 C 0 0 0 0 0 0 \n 9.8264 12.9013 7.5964 C 0 0 0 0 0 0 \n 9.3069 13.2245 8.8527 C 0 0 0 0 0 0 \n 13.4402 13.3350 8.2026 N 0 0 0 0 0 0 \n 14.3065 12.2804 8.3563 C 0 0 0 0 0 0 \n 15.5137 12.5194 8.4452 O 0 0 0 0 0 0 \n 13.7699 10.8586 8.4116 C 0 0 0 0 0 0 \n 13.5190 10.3788 9.8204 C 0 0 0 0 0 0 \n 14.5903 10.1137 10.6805 C 0 0 0 0 0 0 \n 14.3566 9.6693 11.9839 C 0 0 0 0 0 0 \n 13.0555 9.4956 12.4575 C 0 0 0 0 0 0 \n 11.9839 9.7658 11.6080 C 0 0 0 0 0 0 \n 12.2148 10.1953 10.2961 C 0 0 0 0 0 0 \n 12.9666 9.0670 13.7535 O 0 0 0 0 0 0 \n 11.6603 8.8022 14.2498 C 0 0 0 0 0 0 \n 16.1546 11.9372 14.7028 N 0 3 0 0 0 0 \n 16.7149 11.6287 13.6428 O 0 0 0 0 0 0 \n 16.6810 11.8892 15.8241 O 0 5 0 0 0 0 \n 8.9603 14.0593 13.6858 H 0 0 0 0 0 0 \n 13.9034 14.2195 8.3821 H 0 0 0 0 0 0 \n 14.7672 14.7784 12.1599 H 0 0 0 0 0 0 \n 15.4561 13.1782 11.8624 H 0 0 0 0 0 0 \n 16.1656 14.2686 13.0940 H 0 0 0 0 0 0 \n 14.2247 11.1417 16.3454 H 0 0 0 0 0 0 \n 11.8581 11.8305 16.3290 H 0 0 0 0 0 0 \n 12.6172 14.4270 12.9805 H 0 0 0 0 0 0 \n 8.0159 15.0843 10.4423 H 0 0 0 0 0 0 \n 8.1938 15.2308 12.1795 H 0 0 0 0 0 0 \n 7.5282 13.7246 11.4912 H 0 0 0 0 0 0 \n 12.2276 13.8972 10.4786 H 0 0 0 0 0 0 \n 11.6009 12.6896 6.3965 H 0 0 0 0 0 0 \n 9.1570 12.6207 6.7862 H 0 0 0 0 0 0 \n 8.2322 13.1668 9.0028 H 0 0 0 0 0 0 \n 12.8722 10.7560 7.7946 H 0 0 0 0 0 0 \n 14.5118 10.2034 7.9366 H 0 0 0 0 0 0 \n 15.6174 10.2529 10.3460 H 0 0 0 0 0 0 \n 15.2026 9.4594 12.6340 H 0 0 0 0 0 0 \n 10.9550 9.6550 11.9325 H 0 0 0 0 0 0 \n 11.3607 10.3916 9.6520 H 0 0 0 0 0 0 \n 11.7592 8.4511 15.2815 H 0 0 0 0 0 0 \n 11.0504 9.7114 14.2656 H 0 0 0 0 0 0 \n 11.1722 8.0093 13.6732 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 37 1 0\n 1 38 1 0\n 1 39 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 32 1 0\n 4 5 2 0\n 4 40 1 0\n 5 6 1 0\n 5 41 1 0\n 6 7 2 0\n 6 8 1 0\n 7 42 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 35 1 0\n 11 12 2 0\n 12 13 1 0\n 12 14 1 0\n 13 43 1 0\n 13 44 1 0\n 13 45 1 0\n";
sdf = sdf + " 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 46 1 0\n 16 17 2 0\n 16 20 1 0\n 17 18 1 0\n 17 47 1 0\n 18 19 2 0\n 18 48 1 0\n 19 49 1 0\n 20 21 1 0\n 20 36 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 23 50 1 0\n 23 51 1 0\n 24 25 2 0\n 24 29 1 0\n 25 26 1 0\n 25 52 1 0\n 26 27 2 0\n 26 53 1 0\n 27 28 1 0\n 27 30 1 0\n 28 29 2 0\n 28 54 1 0\n 29 55 1 0\n 30 31 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 33 2 0\n 32 34 1 0\nM END\n> <title>\n1225534\n> <MMFF94 energy>\n160.090064\n> <dipole moment>\n12.012737\n> <xLogP>\n1.104000\n> <Point Group>\nC1\n> <Moments of Inertia>\n545.1163338.3 760.7518928.3 987.4259038.3 \n> <thermodynamics dE, dH, S, dG, CP>\n462.7666328.3 463.3590708.3 202.9494028.3 402.8497018.3 119.4095388.3 \n\n$$$$\n908883\n PCMODEL v9.1 1.00000 0.00000\n\n 36 37 0 0 0 0 1 V2000\n 5.0028 7.9519 9.6631 C 0 0 0 0 0 0 \n 5.3939 7.6136 8.2441 C 0 0 0 0 0 0 \n 4.6505 8.1117 7.2377 C 0 0 0 0 0 0 \n 4.9109 7.8691 5.8095 C 0 0 0 0 0 0 \n 4.2006 8.3621 4.9423 O 0 0 0 0 0 0 \n 5.9917 7.0610 5.5262 O 0 0 0 0 0 0 \n 6.7667 6.5520 6.5861 C 0 0 0 0 0 0 \n 6.4568 6.8365 7.9285 C 0 0 0 0 0 0 \n 7.3035 6.2711 8.9029 C 0 0 0 0 0 0 \n 8.4015 5.4771 8.5480 C 0 0 0 0 0 0 \n 8.6712 5.2477 7.2037 C 0 0 0 0 0 0 \n 7.8519 5.7594 6.2079 C 0 0 0 0 0 0 \n 9.7687 4.4450 6.8621 O 0 0 0 0 0 0 \n 10.9577 5.0744 6.4775 C 0 0 0 0 0 0 \n 11.9568 4.4445 6.1575 O 0 0 0 0 0 0 \n 10.8645 6.4324 6.5109 O 0 0 0 0 0 0 \n 12.0559 7.1255 6.1226 C 0 0 0 0 0 0 \n 11.7698 8.6326 6.1340 C 0 0 0 0 0 0 \n 11.3984 9.1188 7.5369 C 0 0 0 0 0 0 \n 12.9706 9.4101 5.6007 C 0 0 0 0 0 0 \n 5.8107 8.4906 10.1706 H 0 0 0 0 0 0 \n 4.7721 7.0425 10.2289 H 0 0 0 0 0 0 \n 4.1136 8.5911 9.7058 H 0 0 0 0 0 0 \n 3.7871 8.7424 7.4220 H 0 0 0 0 0 0 \n 7.1307 6.4356 9.9646 H 0 0 0 0 0 0 \n 9.0380 5.0504 9.3181 H 0 0 0 0 0 0 \n 8.0524 5.5606 5.1604 H 0 0 0 0 0 0 \n 12.8640 6.8821 6.8232 H 0 0 0 0 0 0 \n 12.3452 6.8100 5.1130 H 0 0 0 0 0 0 \n 10.9081 8.8270 5.4825 H 0 0 0 0 0 0 \n 12.2098 8.9325 8.2486 H 0 0 0 0 0 0 \n 10.5002 8.6135 7.9071 H 0 0 0 0 0 0 \n 11.1929 10.1946 7.5321 H 0 0 0 0 0 0 \n 13.8596 9.2428 6.2181 H 0 0 0 0 0 0 \n 12.7641 10.4855 5.5882 H 0 0 0 0 0 0 \n 13.2067 9.1041 4.5760 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 21 1 0\n 1 22 1 0\n 1 23 1 0\n 2 3 2 0\n 2 8 1 0\n 3 4 1 0\n 3 24 1 0\n";
sdf = sdf + " 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 9 25 1 0\n 10 11 1 0\n 10 26 1 0\n 11 12 2 0\n 11 13 1 0\n 12 27 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 28 1 0\n 17 29 1 0\n 18 19 1 0\n 18 20 1 0\n 18 30 1 0\n 19 31 1 0\n 19 32 1 0\n 19 33 1 0\n 20 34 1 0\n 20 35 1 0\n 20 36 1 0\nM END\n> <title>\n908883\n> <dipole moment>\n5.274875\n> <xLogP>\n5.207001\n> <Point Group>\nC1\n> <Moments of Inertia>\n169.9824838.3 454.0201428.3 494.2037668.3 \n> <thermodynamics dE, dH, S, dG, CP>\n220.2248548.3 220.8172768.3 145.7294928.3 177.3680278.3 72.3602988.3 \n\n$$$$\n473289\n PCMODEL v9.1 1.00000 0.00000\n\n 28 29 0 0 0 0 1 V2000\n 7.5928 7.4368 7.2840 C 0 0 0 0 0 0 \n 7.0183 6.4352 6.6031 C 0 0 0 0 0 0 \n 7.0988 6.4302 5.1171 C 0 0 0 0 0 0 \n 6.6177 5.5542 4.4080 O 0 0 0 0 0 0 \n 7.7634 7.5005 4.5783 N 0 0 0 0 0 0 \n 8.3636 8.5272 5.2625 C 0 0 0 0 0 0 \n 8.9417 9.4144 4.6385 O 0 0 0 0 0 0 \n 8.2679 8.4670 6.6479 N 0 0 0 0 0 0 \n 8.8391 9.5496 7.4566 C 0 0 0 0 0 0 \n 8.1456 10.9087 7.3696 C 0 0 0 0 0 0 \n 9.2650 11.8689 7.7201 C 0 0 0 0 0 0 \n 10.5216 11.1509 7.2133 C 0 0 0 0 0 0 \n 10.2247 9.7343 7.1180 O 0 0 0 0 0 0 \n 11.0182 11.6582 5.8565 C 0 0 0 0 0 0 \n 9.9549 11.8461 4.9343 O 0 0 0 0 0 0 \n 9.3635 12.0303 9.1508 O 0 0 0 0 0 0 \n 7.1320 11.0115 8.2682 F 0 0 0 0 0 0 \n 7.6137 11.1725 6.1607 F 0 0 0 0 0 0 \n 6.0285 4.9161 7.5607 I 0 0 0 0 0 0 \n 7.8345 7.5287 3.5725 H 0 0 0 0 0 0 \n 9.6326 10.9524 4.6724 H 0 0 0 0 0 0 \n 8.5033 12.3817 9.4538 H 0 0 0 0 0 0 \n 7.5505 7.4734 8.3696 H 0 0 0 0 0 0 \n 8.8408 9.2313 8.5074 H 0 0 0 0 0 0 \n 9.1361 12.8660 7.2895 H 0 0 0 0 0 0 \n 11.3441 11.2378 7.9328 H 0 0 0 0 0 0 \n 11.7396 10.9642 5.4130 H 0 0 0 0 0 0 \n 11.5060 12.6298 5.9835 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 8 1 0\n 1 23 1 0\n 2 3 1 0\n 2 19 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 20 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 13 1 0\n 9 24 1 0\n 10 11 1 0\n 10 17 1 0\n 10 18 1 0\n 11 12 1 0\n 11 16 1 0\n 11 25 1 0\n 12 13 1 0\n 12 14 1 0\n 12 26 1 0\n";
sdf = sdf + " 14 15 1 0\n 14 27 1 0\n 14 28 1 0\n 15 21 1 0\n 16 22 1 0\nM END\n> <title>\n473289\n> <dipole moment>\n4.531345\n> <xLogP>\n-1.618999\n> <Point Group>\nC1\n> <Moments of Inertia>\n140.0009318.3 655.9725348.3 734.6168218.3 \n> <thermodynamics dE, dH, S, dG, CP>\n159.6105048.3 160.2029278.3 135.5007638.3 119.8033838.3 65.2161188.3 \n\n$$$$\n2016794\n PCMODEL v9.1 1.00000 0.00000\n\n 52 55 0 0 0 0 1 V2000\n 16.6752 10.4939 11.5386 C 0 0 0 0 0 0 \n 15.2295 10.9484 11.7260 C 0 0 0 0 0 0 \n 14.2670 9.9056 12.1185 N 0 0 0 0 0 0 \n 14.6049 9.3066 13.4173 C 0 0 0 0 0 0 \n 13.4779 8.4760 14.0201 C 0 0 0 0 0 0 \n 14.0615 8.9136 11.0446 C 0 0 0 0 0 0 \n 12.5687 8.6944 10.7151 C 0 0 0 0 0 0 \n 11.8733 9.8779 10.2205 N 0 0 0 0 0 0 \n 10.5056 10.1973 10.6453 C 0 0 0 0 0 0 \n 10.1100 11.1865 9.6094 C 0 0 0 0 0 0 \n 11.0883 11.3942 8.7308 C 0 0 0 0 0 0 \n 12.2287 10.5251 9.0474 C 0 0 0 0 0 0 \n 13.2261 10.3840 8.3669 O 0 0 0 0 0 0 \n 11.0253 12.2178 7.6366 O 0 0 0 0 0 0 \n 9.8426 12.9080 7.4641 C 0 0 0 0 0 0 \n 9.7752 13.7774 6.3763 C 0 0 0 0 0 0 \n 8.6036 14.4989 6.1375 C 0 0 0 0 0 0 \n 7.5018 14.3537 6.9848 C 0 0 0 0 0 0 \n 7.5640 13.4840 8.0750 C 0 0 0 0 0 0 \n 8.7346 12.7618 8.3123 C 0 0 0 0 0 0 \n 8.8132 11.8261 9.4462 C 0 0 0 0 0 0 \n 7.8611 11.5782 10.1727 O 0 0 0 0 0 0 \n 10.4301 10.7345 12.0604 C 0 0 0 0 0 0 \n 9.3719 10.3413 12.8967 C 0 0 0 0 0 0 \n 9.2738 10.8405 14.1962 C 0 0 0 0 0 0 \n 10.2175 11.7414 14.6824 C 0 0 0 0 0 0 \n 11.2657 12.1505 13.8612 C 0 0 0 0 0 0 \n 11.3677 11.6548 12.5595 C 0 0 0 0 0 0 \n 7.9760 10.3366 15.2084 Cl 0 0 0 0 0 0 \n 17.2858 11.3355 11.1950 H 0 0 0 0 0 0 \n 17.1100 10.1356 12.4765 H 0 0 0 0 0 0 \n 16.7601 9.6978 10.7930 H 0 0 0 0 0 0 \n 14.8818 11.4237 10.7998 H 0 0 0 0 0 0 \n 15.2084 11.7477 12.4777 H 0 0 0 0 0 0 \n 15.5046 8.6838 13.3452 H 0 0 0 0 0 0 \n 14.8274 10.1072 14.1338 H 0 0 0 0 0 0 \n 13.2878 7.5687 13.4396 H 0 0 0 0 0 0 \n 13.7490 8.1634 15.0341 H 0 0 0 0 0 0 \n 12.5495 9.0513 14.0866 H 0 0 0 0 0 0 \n 14.5163 7.9501 11.3077 H 0 0 0 0 0 0 \n 14.5680 9.2223 10.1230 H 0 0 0 0 0 0 \n 12.4875 7.9276 9.9356 H 0 0 0 0 0 0 \n 12.0361 8.3216 11.5953 H 0 0 0 0 0 0 \n 9.9104 9.2815 10.5383 H 0 0 0 0 0 0 \n 10.6298 13.8914 5.7137 H 0 0 0 0 0 0 \n 8.5481 15.1755 5.2875 H 0 0 0 0 0 0 \n 6.5919 14.9182 6.7934 H 0 0 0 0 0 0 \n 6.7034 13.3715 8.7311 H 0 0 0 0 0 0 \n 8.6115 9.6544 12.5306 H 0 0 0 0 0 0 \n 10.1409 12.1280 15.6945 H 0 0 0 0 0 0 \n 12.0088 12.8513 14.2330 H 0 0 0 0 0 0 \n 12.2022 11.9800 11.9405 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 1 0\n 2 33 1 0\n 2 34 1 0\n 3 4 1 0\n 3 6 1 0\n 4 5 1 0\n 4 35 1 0\n 4 36 1 0\n 5 37 1 0\n 5 38 1 0\n 5 39 1 0\n 6 7 1 0\n 6 40 1 0\n 6 41 1 0\n 7 8 1 0\n 7 42 1 0\n 7 43 1 0\n 8 9 1 0\n 8 12 1 0\n 9 10 1 0\n";
sdf = sdf + " 9 23 1 0\n 9 44 1 0\n 10 11 2 0\n 10 21 1 0\n 11 12 1 0\n 11 14 1 0\n 12 13 2 0\n 14 15 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 45 1 0\n 17 18 2 0\n 17 46 1 0\n 18 19 1 0\n 18 47 1 0\n 19 20 2 0\n 19 48 1 0\n 20 21 1 0\n 21 22 2 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 49 1 0\n 25 26 2 0\n 25 29 1 0\n 26 27 1 0\n 26 50 1 0\n 27 28 2 0\n 27 51 1 0\n 28 52 1 0\nM END\n> <title>\n2016794\n> <dipole moment>\n1.720548\n> <xLogP>\n5.587000\n> <Point Group>\nC1\n> <Moments of Inertia>\n445.3172308.3 708.0746468.3 1041.1046148.3 \n> <thermodynamics dE, dH, S, dG, CP>\n314.5209358.3 315.1133428.3 176.0338138.3 262.6288768.3 101.2691278.3 \n\n$$$$\n54554\n PCMODEL v9.1 1.00000 0.00000\n\n 43 45 0 0 0 0 1 V2000\n 115.6328 7.9357 8.6547 C 0 0 0 0 0 0 \n 115.8107 8.6934 9.8919 N 0 0 0 0 0 0 \n 114.5238 8.8423 10.5978 C 0 0 0 0 0 0 \n 114.6478 9.7092 11.8685 C 0 0 0 0 0 0 \n 115.8983 9.4579 12.6664 C 0 0 0 0 0 0 \n 116.8716 8.6761 12.1779 C 0 0 0 0 0 0 \n 116.7796 8.0239 10.7904 C 0 0 0 0 0 0 \n 118.2743 7.9491 10.3462 C 0 0 0 0 0 0 \n 118.9684 8.0282 11.6839 C 0 0 0 0 0 0 \n 120.3096 7.7669 11.9386 C 0 0 0 0 0 0 \n 120.7943 7.9854 13.2274 C 0 0 0 0 0 0 \n 119.9460 8.4706 14.2324 C 0 0 0 0 0 0 \n 118.5990 8.7395 13.9641 C 0 0 0 0 0 0 \n 118.1044 8.5064 12.6876 C 0 0 0 0 0 0 \n 118.6444 9.1047 9.5810 O 0 0 0 0 0 0 \n 119.5100 8.8954 8.5673 C 0 0 0 0 0 0 \n 120.0079 7.8258 8.2523 O 0 0 0 0 0 0 \n 119.7906 10.1740 7.8594 C 0 0 0 0 0 0 \n 119.1831 11.3837 8.2250 C 0 0 0 0 0 0 \n 119.4808 12.5569 7.5276 C 0 0 0 0 0 0 \n 120.3822 12.5289 6.4638 C 0 0 0 0 0 0 \n 120.9890 11.3295 6.0934 C 0 0 0 0 0 0 \n 120.6949 10.1546 6.7885 C 0 0 0 0 0 0 \n 123.0053 -0.0001 -0.0023 Cl 0 0 0 0 0 0 \n 114.9303 8.4508 7.9899 H 0 0 0 0 0 0 \n 115.2510 6.9249 8.8388 H 0 0 0 0 0 0 \n 116.5749 7.8520 8.1034 H 0 0 0 0 0 0 \n 113.7854 9.3143 9.9378 H 0 0 0 0 0 0 \n 114.1218 7.8568 10.8714 H 0 0 0 0 0 0 \n 113.7715 9.5402 12.5045 H 0 0 0 0 0 0 \n 114.6414 10.7683 11.5824 H 0 0 0 0 0 0 \n 116.0041 9.9913 13.6051 H 0 0 0 0 0 0 \n 116.4422 6.9898 10.9753 H 0 0 0 0 0 0 \n 118.4639 7.0022 9.8275 H 0 0 0 0 0 0 \n 120.9694 7.4184 11.1491 H 0 0 0 0 0 0 \n 121.8404 7.7915 13.4517 H 0 0 0 0 0 0 \n 120.3404 8.6437 15.2309 H 0 0 0 0 0 0 \n 117.9587 9.1127 14.7573 H 0 0 0 0 0 0 \n 118.4751 11.4267 9.0501 H 0 0 0 0 0 0 \n 119.0081 13.4926 7.8157 H 0 0 0 0 0 0 \n 120.6119 13.4436 5.9227 H 0 0 0 0 0 0 \n 121.6915 11.3080 5.2640 H 0 0 0 0 0 0 \n 121.1742 9.2236 6.4920 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 2 7 1 0\n 3 4 1 0\n";
sdf = sdf + " 3 28 1 0\n 3 29 1 0\n 4 5 1 0\n 4 30 1 0\n 4 31 1 0\n 5 6 2 0\n 5 32 1 0\n 6 7 1 0\n 6 14 1 0\n 7 8 1 0\n 7 33 1 0\n 8 9 1 0\n 8 15 1 0\n 8 34 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 35 1 0\n 11 12 2 0\n 11 36 1 0\n 12 13 1 0\n 12 37 1 0\n 13 14 2 0\n 13 38 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 39 1 0\n 20 21 2 0\n 20 40 1 0\n 21 22 1 0\n 21 41 1 0\n 22 23 2 0\n 22 42 1 0\n 23 43 1 0\nM END\n> <title>\n54554\n> <MMFF energy>\n110.329543\n> <dipole moment>\n2.026104\n> <xLogP>\n6.905000\n> <Point Group>\nC1\n> <Moments of Inertia>\n457.0076908.3 1412.0679938.3 1532.8942878.3 \n> <thermodynamics dE, dH, S, dG, CP>\n338.8409128.3 339.4333198.3 199.9020848.3 279.8325208.3 82.6547328.3 \n\n$$$$\n1561833\n PCMODEL v9.1 1.00000 0.00000\n\n 59 62 0 0 0 0 1 V2000\n 14.6276 14.9048 11.6089 C 0 0 0 0 0 0 \n 14.1614 16.2187 12.2052 C 0 0 0 0 0 0 \n 12.9940 15.9588 12.9910 O 0 0 0 0 0 0 \n 12.5239 17.0542 13.6636 C 0 0 0 0 0 0 \n 12.9839 18.1840 13.5470 O 0 0 0 0 0 0 \n 11.3472 16.7353 14.4652 C 0 0 0 0 0 0 \n 11.1998 15.6240 15.2777 C 0 0 0 0 0 0 \n 9.6162 15.4403 15.8842 S 0 0 0 0 0 0 \n 9.1236 16.9266 15.2140 C 0 0 0 0 0 0 \n 10.1307 17.5187 14.4793 C 0 0 0 0 0 0 \n 9.8283 18.7651 13.7927 C 0 0 0 0 0 0 \n 10.4820 19.9447 14.1592 C 0 0 0 0 0 0 \n 10.1839 21.1465 13.5115 C 0 0 0 0 0 0 \n 9.2210 21.1871 12.4964 C 0 0 0 0 0 0 \n 8.5800 20.0015 12.1189 C 0 0 0 0 0 0 \n 8.8779 18.7984 12.7650 C 0 0 0 0 0 0 \n 8.9310 22.4719 11.7786 C 0 0 0 0 0 0 \n 12.0165 14.6047 15.7228 N 0 0 0 0 0 0 \n 13.3939 14.6889 15.7877 C 0 0 0 0 0 0 \n 14.0679 15.6819 15.5518 O 0 0 0 0 0 0 \n 14.0541 13.4408 16.2816 C 0 0 0 0 0 0 \n 13.6523 12.2346 15.8380 C 0 0 0 0 0 0 \n 14.1788 10.9728 16.2329 C 0 0 0 0 0 0 \n 15.4501 10.5551 16.6088 C 0 0 0 0 0 0 \n 15.3950 9.1631 16.8724 C 0 0 0 0 0 0 \n 14.0992 8.7750 16.6252 C 0 0 0 0 0 0 \n 13.3690 9.8596 16.2541 O 0 0 0 0 0 0 \n 13.3743 7.5123 16.7118 C 0 0 0 0 0 0 \n 13.7352 6.5890 17.7083 C 0 0 0 0 0 0 \n 13.0492 5.3766 17.8581 C 0 0 0 0 0 0 \n 11.9862 5.0574 17.0147 C 0 0 0 0 0 0 \n 11.6095 5.9466 16.0121 C 0 0 0 0 0 0 \n 12.3085 7.1558 15.8696 C 0 0 0 0 0 0 \n 11.9088 8.0134 14.7714 N 0 3 0 0 0 0 \n 12.6979 8.1246 13.8230 O 0 0 0 0 0 0 \n 10.7838 8.5285 14.8408 O 0 5 0 0 0 0 \n 15.1223 13.6243 17.2035 C 0 0 0 0 0 0 \n 15.9861 13.7326 17.9718 N 0 0 0 0 0 0 \n 11.5387 13.8651 16.2252 H 0 0 0 0 0 0 \n 15.5235 15.0488 10.9987 H 0 0 0 0 0 0 \n 14.8501 14.1803 12.3995 H 0 0 0 0 0 0 \n";
sdf = sdf + " 13.8423 14.4644 10.9857 H 0 0 0 0 0 0 \n 13.9153 16.9233 11.4031 H 0 0 0 0 0 0 \n 14.9538 16.6377 12.8357 H 0 0 0 0 0 0 \n 8.1155 17.2856 15.3770 H 0 0 0 0 0 0 \n 11.2377 19.9369 14.9420 H 0 0 0 0 0 0 \n 10.7152 22.0496 13.8032 H 0 0 0 0 0 0 \n 7.8456 20.0063 11.3166 H 0 0 0 0 0 0 \n 8.3678 17.8900 12.4537 H 0 0 0 0 0 0 \n 7.9025 22.4865 11.4029 H 0 0 0 0 0 0 \n 9.6175 22.5925 10.9350 H 0 0 0 0 0 0 \n 9.0424 23.3281 12.4521 H 0 0 0 0 0 0 \n 12.8293 12.1703 15.1281 H 0 0 0 0 0 0 \n 16.3366 11.1725 16.6757 H 0 0 0 0 0 0 \n 16.2110 8.5260 17.1845 H 0 0 0 0 0 0 \n 14.5484 6.8108 18.3980 H 0 0 0 0 0 0 \n 13.3449 4.6823 18.6425 H 0 0 0 0 0 0 \n 11.4562 4.1155 17.1382 H 0 0 0 0 0 0 \n 10.7862 5.6958 15.3463 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 40 1 0\n 1 41 1 0\n 1 42 1 0\n 2 3 1 0\n 2 43 1 0\n 2 44 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 10 1 0\n 7 8 1 0\n 7 18 1 0\n 8 9 1 0\n 9 10 2 0\n 9 45 1 0\n 10 11 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 46 1 0\n 13 14 2 0\n 13 47 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 15 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 17 52 1 0\n 18 19 1 0\n 18 39 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 37 1 0\n 22 23 1 0\n 22 53 1 0\n 23 24 2 0\n 23 27 1 0\n 24 25 1 0\n 24 54 1 0\n 25 26 2 0\n 25 55 1 0\n 26 27 1 0\n 26 28 1 0\n 28 29 2 0\n 28 33 1 0\n 29 30 1 0\n 29 56 1 0\n 30 31 2 0\n 30 57 1 0\n 31 32 1 0\n 31 58 1 0\n 32 33 2 0\n 32 59 1 0\n 33 34 1 0\n 34 35 2 0\n 34 36 1 0\n 37 38 3 0\nM END\n> <title>\n1561833\n> <MMFF94 energy>\n59.661914\n> <dipole moment>\n8.293488\n> <xLogP>\n2.566000\n> <Point Group>\nC1\n> <Moments of Inertia>\n409.1540838.3 2413.1711438.3 2559.2158208.3 \n> <thermodynamics dE, dH, S, dG, CP>\n354.8519908.3 355.4444278.3 226.7446758.3 287.8404858.3 128.7500928.3 \n\n$$$$\n391303\n PCMODEL v9.1 1.00000 0.00000\n\n";
sdf = sdf + " 57 61 0 0 0 0 1 V2000\n 13.7573 13.1944 9.5127 C 0 0 0 0 0 0 \n 12.3550 12.7965 9.0712 C 0 0 0 0 0 0 \n 12.3661 11.9281 7.8154 C 0 0 0 0 0 0 \n 12.8835 10.5332 8.0759 C 0 0 0 0 0 0 \n 14.0411 10.2390 7.7546 O 0 0 0 0 0 0 \n 12.1344 9.5732 8.6827 N 0 0 0 0 0 0 \n 10.8279 9.5325 9.1241 C 0 0 0 0 0 0 \n 9.8266 10.4702 9.0633 C 0 0 0 0 0 0 \n 8.6845 9.9425 9.6341 N 0 0 0 0 0 0 \n 8.9610 8.6862 10.1245 C 0 0 0 0 0 0 \n 10.2643 8.3965 9.7640 C 0 0 0 0 0 0 \n 8.0026 7.9024 10.8131 C 0 0 0 0 0 0 \n 7.5191 8.2162 12.0272 C 0 0 0 0 0 0 \n 7.8417 9.4545 12.7863 C 0 0 0 0 0 0 \n 6.9987 10.3492 12.7755 O 0 0 0 0 0 0 \n 9.0547 9.4774 13.4596 N 0 0 0 0 0 0 \n 9.8993 8.2738 13.6271 C 0 0 0 0 0 0 \n 11.1070 8.7493 14.3573 C 0 0 0 0 0 0 \n 11.9787 9.8030 13.7233 C 0 0 0 0 0 0 \n 10.8717 10.1687 14.6900 C 0 0 0 0 0 0 \n 9.5446 10.5836 14.1647 C 0 0 0 0 0 0 \n 8.9599 11.7750 14.3783 C 0 0 0 0 0 0 \n 9.5744 12.7161 15.3636 C 0 0 0 0 0 0 \n 9.1372 13.8505 15.5176 O 0 0 0 0 0 0 \n 10.6451 12.1448 16.1469 C 0 0 0 0 0 0 \n 11.2382 10.9190 15.8917 C 0 0 0 0 0 0 \n 12.1714 10.6749 16.9425 C 0 0 0 0 0 0 \n 12.1263 11.7871 17.7696 C 0 0 0 0 0 0 \n 11.2167 12.6801 17.2645 N 0 0 0 0 0 0 \n 13.0378 9.4847 17.1392 C 0 0 0 0 0 0 \n 7.4211 10.6533 9.6405 C 0 0 0 0 0 0 \n 12.6619 8.7171 8.8060 H 0 0 0 0 0 0 \n 10.9682 13.5767 17.6660 H 0 0 0 0 0 0 \n 14.2863 13.7238 8.7137 H 0 0 0 0 0 0 \n 13.7042 13.8587 10.3811 H 0 0 0 0 0 0 \n 14.3485 12.3183 9.7963 H 0 0 0 0 0 0 \n 11.7842 13.7090 8.8633 H 0 0 0 0 0 0 \n 11.8596 12.2874 9.9040 H 0 0 0 0 0 0 \n 11.3789 11.8699 7.3516 H 0 0 0 0 0 0 \n 13.0073 12.3871 7.0518 H 0 0 0 0 0 0 \n 9.7838 11.4714 8.6632 H 0 0 0 0 0 0 \n 10.7710 7.4643 9.9785 H 0 0 0 0 0 0 \n 7.6940 6.9682 10.3499 H 0 0 0 0 0 0 \n 6.7788 7.5845 12.5052 H 0 0 0 0 0 0 \n 10.1673 7.8422 12.6611 H 0 0 0 0 0 0 \n 9.3382 7.5370 14.2122 H 0 0 0 0 0 0 \n 11.5160 8.0590 15.0744 H 0 0 0 0 0 0 \n 11.8442 10.0373 12.6720 H 0 0 0 0 0 0 \n 13.0100 9.8730 14.0479 H 0 0 0 0 0 0 \n 8.0094 12.0816 13.9676 H 0 0 0 0 0 0 \n 12.6709 12.0188 18.6760 H 0 0 0 0 0 0 \n 13.6589 9.5916 18.0349 H 0 0 0 0 0 0 \n 12.4291 8.5837 17.2620 H 0 0 0 0 0 0 \n 13.7070 9.3444 16.2856 H 0 0 0 0 0 0 \n 6.5951 9.9630 9.8190 H 0 0 0 0 0 0 \n 7.2837 11.1201 8.6608 H 0 0 0 0 0 0 \n 7.4662 11.4215 10.4154 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 34 1 0\n 1 35 1 0\n 1 36 1 0\n 2 3 1 0\n 2 37 1 0\n 2 38 1 0\n 3 4 1 0\n 3 39 1 0\n 3 40 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 32 1 0\n 7 8 2 0\n 7 11 1 0\n 8 9 1 0\n 8 41 1 0\n 9 10 1 0\n 9 31 1 0\n 10 11 2 0\n 10 12 1 0\n 11 42 1 0\n 12 13 2 0\n 12 43 1 0\n 13 14 1 0\n 13 44 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 1 0\n 17 45 1 0\n 17 46 1 0\n 18 19 1 0\n 18 20 1 0\n 18 47 1 0\n 19 20 1 0\n 19 48 1 0\n 19 49 1 0\n 20 21 1 0\n 20 26 1 0\n";
sdf = sdf + " 21 22 2 0\n 22 23 1 0\n 22 50 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 2 0\n 25 29 1 0\n 26 27 1 0\n 27 28 2 0\n 27 30 1 0\n 28 29 1 0\n 28 51 1 0\n 29 33 1 0\n 30 52 1 0\n 30 53 1 0\n 30 54 1 0\n 31 55 1 0\n 31 56 1 0\n 31 57 1 0\nM END\n> <title>\n391303\n> <MMFF energy>\n11.773497\n> <dipole moment>\n5.948896\n> <xLogP>\n4.482000\n> <Point Group>\nC1\n> <Moments of Inertia>\n441.3794258.3 852.1135868.3 1012.5718388.3 \n> <thermodynamics dE, dH, S, dG, CP>\n320.5022588.3 321.0946668.3 188.0284888.3 265.0339978.3 110.3582928.3 \n\n$$$$\n691498\n PCMODEL v9.1 1.00000 0.00000\n\n 39 41 0 0 0 0 1 V2000\n 12.3796 11.6706 6.1461 C 0 0 0 0 0 0 \n 12.0828 10.2796 6.1350 O 0 0 0 0 0 0 \n 11.1951 9.8130 7.0635 C 0 0 0 0 0 0 \n 10.8004 8.4729 6.9722 C 0 0 0 0 0 0 \n 9.9294 7.8782 7.8973 C 0 0 0 0 0 0 \n 9.4198 8.6426 8.9527 C 0 0 0 0 0 0 \n 9.7947 9.9910 9.0455 C 0 0 0 0 0 0 \n 10.6744 10.5682 8.1170 C 0 0 0 0 0 0 \n 8.4696 8.0365 9.9578 C 0 0 0 0 0 0 \n 6.7513 8.0352 9.3721 S 0 0 0 0 0 0 \n 6.2042 9.5794 9.9016 C 0 0 0 0 0 0 \n 6.8256 10.4417 10.6649 N 0 0 0 0 0 0 \n 5.9398 11.4827 10.8029 C 0 0 0 0 0 0 \n 4.7626 11.2533 10.1089 C 0 0 0 0 0 0 \n 4.9655 10.0157 9.5398 N 0 0 0 0 0 0 \n 3.5376 12.0367 9.9706 C 0 0 0 0 0 0 \n 2.7278 11.9275 8.8307 C 0 0 0 0 0 0 \n 1.5551 12.6799 8.7128 C 0 0 0 0 0 0 \n 1.1782 13.5512 9.7317 C 0 0 0 0 0 0 \n 1.9744 13.6738 10.8672 C 0 0 0 0 0 0 \n 3.1472 12.9226 10.9847 C 0 0 0 0 0 0 \n 11.2923 7.6455 5.8889 N 0 3 0 0 0 0 \n 10.9507 7.9461 4.7366 O 0 0 0 0 0 0 \n 11.9722 6.6577 6.2043 O 0 5 0 0 0 0 \n 4.3110 9.4926 8.9783 H 0 0 0 0 0 0 \n 13.0466 11.8766 5.3033 H 0 0 0 0 0 0 \n 11.4737 12.2702 6.0088 H 0 0 0 0 0 0 \n 12.9063 11.9520 7.0636 H 0 0 0 0 0 0 \n 9.6497 6.8316 7.7912 H 0 0 0 0 0 0 \n 9.3980 10.6099 9.8512 H 0 0 0 0 0 0 \n 10.9326 11.6137 8.2565 H 0 0 0 0 0 0 \n 8.7604 6.9933 10.1298 H 0 0 0 0 0 0 \n 8.5621 8.5289 10.9324 H 0 0 0 0 0 0 \n 6.1955 12.3515 11.3962 H 0 0 0 0 0 0 \n 3.0030 11.2729 8.0082 H 0 0 0 0 0 0 \n 0.9385 12.5890 7.8220 H 0 0 0 0 0 0 \n 0.2665 14.1360 9.6399 H 0 0 0 0 0 0 \n 1.6836 14.3530 11.6647 H 0 0 0 0 0 0 \n 3.7449 13.0305 11.8868 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 22 1 0\n 5 6 2 0\n 5 29 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 30 1 0\n 8 31 1 0\n 9 10 1 0\n 9 32 1 0\n 9 33 1 0\n 10 11 1 0\n 11 12 2 0\n";
sdf = sdf + " 11 15 1 0\n 12 13 1 0\n 13 14 2 0\n 13 34 1 0\n 14 15 1 0\n 14 16 1 0\n 15 25 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 35 1 0\n 18 19 2 0\n 18 36 1 0\n 19 20 1 0\n 19 37 1 0\n 20 21 2 0\n 20 38 1 0\n 21 39 1 0\n 22 23 2 0\n 22 24 1 0\nM END\n> <title>\n691498\n> <MMFF94 energy>\n67.387607\n> <dipole moment>\n6.971695\n> <xLogP>\n5.031000\n> <Point Group>\nC1\n> <Moments of Inertia>\n180.5886548.3 1034.3187268.3 1086.2425548.3 \n> <thermodynamics dE, dH, S, dG, CP>\n265.2738958.3 265.8663028.3 162.8840488.3 217.3024298.3 81.6587988.3 \n\n$$$$\n296533\n PCMODEL v9.1 1.00000 0.00000\n\n 36 37 0 0 0 0 1 V2000\n 7.5952 9.8590 7.5969 C 0 0 0 0 0 0 \n 8.0004 8.5324 6.9963 C 0 0 0 0 0 0 \n 7.3171 7.4765 7.3327 N 0 0 0 0 0 0 \n 7.7155 6.2654 6.8505 N 0 0 0 0 0 0 \n 7.0948 5.0781 7.1899 C 0 0 0 0 0 0 \n 7.6667 4.0047 6.9969 O 0 0 0 0 0 0 \n 5.7310 5.0871 7.7844 C 0 0 0 0 0 0 \n 5.4055 4.0847 8.7082 C 0 0 0 0 0 0 \n 4.1272 4.0307 9.2677 C 0 0 0 0 0 0 \n 3.1646 4.9690 8.8970 C 0 0 0 0 0 0 \n 3.4751 5.9568 7.9627 C 0 0 0 0 0 0 \n 4.7528 6.0122 7.4010 C 0 0 0 0 0 0 \n 9.1256 8.5687 6.0302 C 0 0 0 0 0 0 \n 8.8325 8.2900 4.6882 C 0 0 0 0 0 0 \n 9.8474 8.3288 3.7370 C 0 0 0 0 0 0 \n 11.1458 8.6495 4.1270 C 0 0 0 0 0 0 \n 11.4372 8.9254 5.4685 C 0 0 0 0 0 0 \n 10.4300 8.8848 6.4378 C 0 0 0 0 0 0 \n 10.6202 9.1198 7.7717 O 0 0 0 0 0 0 \n 11.9505 9.3532 8.2162 C 0 0 0 0 0 0 \n 8.6640 6.1609 6.5043 H 0 0 0 0 0 0 \n 8.3357 10.1871 8.3303 H 0 0 0 0 0 0 \n 6.6282 9.7649 8.1006 H 0 0 0 0 0 0 \n 7.5040 10.6132 6.8101 H 0 0 0 0 0 0 \n 6.1506 3.3452 8.9933 H 0 0 0 0 0 0 \n 3.8832 3.2548 9.9886 H 0 0 0 0 0 0 \n 2.1693 4.9263 9.3321 H 0 0 0 0 0 0 \n 2.7223 6.6829 7.6672 H 0 0 0 0 0 0 \n 4.9748 6.7755 6.6608 H 0 0 0 0 0 0 \n 7.8163 8.0448 4.3872 H 0 0 0 0 0 0 \n 9.6275 8.1117 2.6944 H 0 0 0 0 0 0 \n 11.9397 8.6846 3.3838 H 0 0 0 0 0 0 \n 12.4650 9.1678 5.7202 H 0 0 0 0 0 0 \n 11.9212 9.4857 9.3019 H 0 0 0 0 0 0 \n 12.5956 8.4948 8.0024 H 0 0 0 0 0 0 \n 12.3552 10.2721 7.7797 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 2 3 2 0\n 2 13 1 0\n 3 4 1 0\n 4 5 1 0\n 4 21 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 8 25 1 0\n 9 10 2 0\n 9 26 1 0\n 10 11 1 0\n 10 27 1 0\n 11 12 2 0\n 11 28 1 0\n 12 29 1 0\n 13 14 2 0\n";
sdf = sdf + " 13 18 1 0\n 14 15 1 0\n 14 30 1 0\n 15 16 2 0\n 15 31 1 0\n 16 17 1 0\n 16 32 1 0\n 17 18 2 0\n 17 33 1 0\n 18 19 1 0\n 19 20 1 0\n 20 34 1 0\n 20 35 1 0\n 20 36 1 0\nM END\n> <title>\n296533\n> <dipole moment>\n5.783147\n> <xLogP>\n6.933000\n> <Point Group>\nC1\n> <Moments of Inertia>\n116.7263188.3 522.2614758.3 536.2697758.3 \n> <thermodynamics dE, dH, S, dG, CP>\n306.0457468.3 306.6381848.3 145.0399028.3 263.3945318.3 71.1886228.3 \n\n$$$$\n1170964\n PCMODEL v9.1 1.00000 0.00000\n\n 73 76 0 0 0 0 1 V2000\n 12.5530 13.6952 7.1187 C 0 0 0 0 0 0 \n 12.9322 13.4250 8.5506 C 0 0 0 0 0 0 \n 12.9067 14.4323 9.5406 C 0 0 0 0 0 0 \n 13.2629 14.0891 10.8655 C 0 0 0 0 0 0 \n 13.6536 12.7802 11.2147 C 0 0 0 0 0 0 \n 13.6792 11.8051 10.2123 C 0 0 0 0 0 0 \n 13.3225 12.1231 8.9009 C 0 0 0 0 0 0 \n 13.9935 12.4645 12.4799 C 0 0 0 0 0 0 \n 13.9927 13.3876 13.4636 C 0 0 0 0 0 0 \n 13.5479 14.7858 13.1900 C 0 0 0 0 0 0 \n 13.4661 15.6519 14.0529 O 0 0 0 0 0 0 \n 13.2284 15.0553 11.8863 N 0 0 0 0 0 0 \n 14.3382 13.0374 14.8904 C 0 0 0 0 0 0 \n 15.6667 13.4717 15.4000 N 0 0 0 0 0 0 \n 16.7877 12.9950 14.5518 C 0 0 0 0 0 0 \n 17.2451 13.9897 13.4659 C 0 0 0 0 0 0 \n 17.8492 15.2599 14.0179 C 0 0 0 0 0 0 \n 17.0903 16.4391 14.0753 C 0 0 0 0 0 0 \n 17.6158 17.6332 14.5979 C 0 0 0 0 0 0 \n 18.9330 17.6345 15.0882 C 0 0 0 0 0 0 \n 19.6877 16.4528 15.0303 C 0 0 0 0 0 0 \n 19.1585 15.2781 14.4977 C 0 0 0 0 0 0 \n 19.6381 18.6641 15.6561 O 0 0 0 0 0 0 \n 19.0646 19.9619 15.6701 C 0 0 0 0 0 0 \n 16.8824 18.7872 14.6816 O 0 0 0 0 0 0 \n 15.6517 18.8471 13.9696 C 0 0 0 0 0 0 \n 15.8664 12.9415 16.7734 C 0 0 0 0 0 0 \n 14.8483 13.3595 17.7772 C 0 0 0 0 0 0 \n 13.9103 12.5534 18.2448 N 0 0 0 0 0 0 \n 13.1832 13.2754 19.1424 N 0 0 0 0 0 0 \n 13.6491 14.5066 19.2413 N 0 0 0 0 0 0 \n 14.7085 14.5813 18.4001 N 0 0 0 0 0 0 \n 15.4080 15.8656 18.2557 C 0 0 0 0 0 0 \n 14.7982 16.6400 17.0791 C 0 0 0 0 0 0 \n 16.9252 15.7123 18.0466 C 0 0 0 0 0 0 \n 15.2380 16.7321 19.5324 C 0 0 0 0 0 0 \n 12.4936 15.8452 9.2122 C 0 0 0 0 0 0 \n 12.9047 15.9933 11.7033 H 0 0 0 0 0 0 \n 12.6056 12.7871 6.5082 H 0 0 0 0 0 0 \n 13.2366 14.4265 6.6759 H 0 0 0 0 0 0 \n 11.5244 14.0654 7.0611 H 0 0 0 0 0 0 \n 13.9712 10.7809 10.4360 H 0 0 0 0 0 0 \n 13.3489 11.3368 8.1481 H 0 0 0 0 0 0 \n 14.2838 11.4442 12.7203 H 0 0 0 0 0 0 \n 14.2453 11.9487 15.0162 H 0 0 0 0 0 0 \n 13.5489 13.4694 15.5190 H 0 0 0 0 0 0 \n 17.6704 12.7919 15.1741 H 0 0 0 0 0 0 \n 16.5400 12.0305 14.0901 H 0 0 0 0 0 0 \n 16.4340 14.2371 12.7754 H 0 0 0 0 0 0 \n 18.0038 13.4970 12.8429 H 0 0 0 0 0 0 \n 16.0633 16.3910 13.7255 H 0 0 0 0 0 0 \n 20.7081 16.4540 15.4078 H 0 0 0 0 0 0 \n 19.7752 14.3836 14.4674 H 0 0 0 0 0 0 \n 19.8133 20.6477 16.0795 H 0 0 0 0 0 0 \n 18.8303 20.3084 14.6586 H 0 0 0 0 0 0 \n 18.1955 20.0025 16.3339 H 0 0 0 0 0 0 \n 15.2839 19.8760 14.0298 H 0 0 0 0 0 0 \n 15.7899 18.6070 12.9100 H 0 0 0 0 0 0 \n 14.8988 18.2003 14.4292 H 0 0 0 0 0 0 \n 16.8569 13.2132 17.1520 H 0 0 0 0 0 0 \n 15.8709 11.8421 16.7368 H 0 0 0 0 0 0 \n 14.9431 16.1047 16.1385 H 0 0 0 0 0 0 \n 15.2570 17.6292 16.9747 H 0 0 0 0 0 0 \n 13.7192 16.7838 17.2091 H 0 0 0 0 0 0 \n 17.1649 15.3250 17.0551 H 0 0 0 0 0 0 \n 17.3659 15.0433 18.7941 H 0 0 0 0 0 0 \n 17.4366 16.6794 18.1231 H 0 0 0 0 0 0 \n";
sdf = sdf + " 14.1876 16.9833 19.7210 H 0 0 0 0 0 0 \n 15.7794 17.6816 19.4438 H 0 0 0 0 0 0 \n 15.6221 16.2110 20.4174 H 0 0 0 0 0 0 \n 11.5619 16.0925 9.7316 H 0 0 0 0 0 0 \n 13.2774 16.5478 9.5152 H 0 0 0 0 0 0 \n 12.3252 16.0095 8.1453 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 37 1 0\n 4 5 2 0\n 4 12 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 42 1 0\n 7 43 1 0\n 8 9 2 0\n 8 44 1 0\n 9 10 1 0\n 9 13 1 0\n 10 11 2 0\n 10 12 1 0\n 12 38 1 0\n 13 14 1 0\n 13 45 1 0\n 13 46 1 0\n 14 15 1 0\n 14 27 1 0\n 15 16 1 0\n 15 47 1 0\n 15 48 1 0\n 16 17 1 0\n 16 49 1 0\n 16 50 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 51 1 0\n 19 20 2 0\n 19 25 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 52 1 0\n 22 53 1 0\n 23 24 1 0\n 24 54 1 0\n 24 55 1 0\n 24 56 1 0\n 25 26 1 0\n 26 57 1 0\n 26 58 1 0\n 26 59 1 0\n 27 28 1 0\n 27 60 1 0\n 27 61 1 0\n 28 29 2 0\n 28 32 1 0\n 29 30 1 0\n 30 31 2 0\n 31 32 1 0\n 32 33 1 0\n 33 34 1 0\n 33 35 1 0\n 33 36 1 0\n 34 62 1 0\n 34 63 1 0\n 34 64 1 0\n 35 65 1 0\n 35 66 1 0\n 35 67 1 0\n 36 68 1 0\n 36 69 1 0\n 36 70 1 0\n 37 71 1 0\n 37 72 1 0\n 37 73 1 0\nM END\n> <title>\n1170964\n> <MMFF energy>\n75.910792\n> <dipole moment>\n8.539432\n> <xLogP>\n9.496000\n> <Point Group>\nC1\n> <Moments of Inertia>\n627.4784558.3 1186.7506108.3 1496.5278328.3 \n> <thermodynamics dE, dH, S, dG, CP>\n476.1437078.3 476.7361458.3 225.5441748.3 409.4901438.3 140.1071328.3 \n\n$$$$\n34519\n";
sdf = sdf + " PCMODEL v9.1 1.00000 0.00000\n\n 30 30 0 0 0 0 1 V2000\n 2.5846 4.2732 7.5025 C 0 0 0 0 0 0 \n 3.8216 4.2859 6.6559 C 0 0 0 0 0 0 \n 3.9302 5.1953 5.5949 C 0 0 0 0 0 0 \n 5.0652 5.2312 4.7715 C 0 0 0 0 0 0 \n 6.1422 4.3733 5.0638 C 0 0 0 0 0 0 \n 6.0367 3.4649 6.1288 C 0 0 0 0 0 0 \n 4.8839 3.4180 6.9139 C 0 0 0 0 0 0 \n 7.4162 4.4411 4.2690 C 0 0 0 0 0 0 \n 5.1857 6.1580 3.7190 N 0 0 0 0 0 0 \n 4.2716 6.3036 2.8057 C 0 0 0 0 0 0 \n 4.4496 7.2701 1.8712 N 0 0 0 0 0 0 \n 3.1439 5.5465 2.7080 N 0 0 0 0 0 0 \n 3.2387 4.3409 2.2692 C 0 0 0 0 0 0 \n 4.3295 3.6462 1.8667 N 0 0 0 0 0 0 \n 2.1326 3.5727 2.1380 N 0 0 0 0 0 0 \n 5.4129 7.5600 1.7840 H 0 0 0 0 0 0 \n 3.9576 7.0925 1.0082 H 0 0 0 0 0 0 \n 5.1902 4.0713 2.2009 H 0 0 0 0 0 0 \n 4.2880 2.6869 2.1950 H 0 0 0 0 0 0 \n 1.2957 4.1303 2.2787 H 0 0 0 0 0 0 \n 2.1005 3.0836 1.2522 H 0 0 0 0 0 0 \n 2.6119 3.4649 8.2407 H 0 0 0 0 0 0 \n 1.6995 4.1223 6.8759 H 0 0 0 0 0 0 \n 2.4875 5.2213 8.0412 H 0 0 0 0 0 0 \n 3.1147 5.8880 5.3973 H 0 0 0 0 0 0 \n 6.8610 2.7954 6.3634 H 0 0 0 0 0 0 \n 4.8297 2.7092 7.7368 H 0 0 0 0 0 0 \n 8.1480 3.7059 4.6206 H 0 0 0 0 0 0 \n 7.8708 5.4323 4.3665 H 0 0 0 0 0 0 \n 7.2231 4.2320 3.2127 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 25 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 26 1 0\n 7 27 1 0\n 8 28 1 0\n 8 29 1 0\n 8 30 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 11 16 1 0\n 11 17 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 14 18 1 0\n 14 19 1 0\n 15 20 1 0\n 15 21 1 0\nM END\n> <title>\n34519\n> <dipole moment>\n4.417324\n> <xLogP>\n7.332000\n> <Point Group>\nC1\n> <Moments of Inertia>\n105.7407998.3 178.4589088.3 210.2530988.3 \n> <thermodynamics dE, dH, S, dG, CP>\n-27.0209298.3 -26.4285078.3 126.6990368.3 -64.2038278.3 59.7081348.3 \n\n$$$$\n1701793\n PCMODEL v9.1 1.00000 0.00000\n\n 52 54 0 0 0 0 1 V2000\n 10.1051 6.1728 4.3561 C 0 0 0 0 0 0 \n 10.9014 7.3937 4.7142 C 0 0 0 0 0 0 \n 10.9872 8.4738 3.8238 C 0 0 0 0 0 0 \n 11.7528 9.5973 4.1482 C 0 0 0 0 0 0 \n 12.4338 9.6473 5.3669 C 0 0 0 0 0 0 \n 12.3879 8.5595 6.2398 C 0 0 0 0 0 0 \n 11.6216 7.4384 5.9151 C 0 0 0 0 0 0 \n 13.1899 10.7402 5.7085 O 0 0 0 0 0 0 \n 12.4581 11.5658 6.6220 C 0 0 0 0 0 0 \n 13.1655 12.9121 6.7467 C 0 0 0 0 0 0 \n 12.3356 13.9561 7.4898 C 0 0 0 0 0 0 \n 12.2008 13.6512 8.9729 C 0 0 0 0 0 0 \n 13.0223 14.0958 9.7660 O 0 0 0 0 0 0 \n 11.1233 12.8243 9.2409 N 0 0 0 0 0 0 \n 10.7119 12.3420 10.4759 C 0 0 0 0 0 0 \n 9.7583 11.3541 10.7126 C 0 0 0 0 0 0 \n 9.5585 11.1774 12.1403 C 0 0 0 0 0 0 \n 10.3912 11.9934 12.8803 C 0 0 0 0 0 0 \n";
sdf = sdf + " 11.3570 12.9858 11.9099 S 0 0 0 0 0 0 \n 10.4512 12.0553 14.3752 C 0 0 0 0 0 0 \n 9.7780 10.8204 14.9896 C 0 0 0 0 0 0 \n 8.4396 10.5136 14.3068 C 0 0 0 0 0 0 \n 8.6169 10.2114 12.8099 C 0 0 0 0 0 0 \n 9.0682 10.5759 9.6739 C 0 0 0 0 0 0 \n 8.2574 9.6900 9.9191 O 0 0 0 0 0 0 \n 9.4348 10.9225 8.3977 O 0 0 0 0 0 0 \n 8.8205 10.1220 7.3833 C 0 0 0 0 0 0 \n 11.8181 11.0369 2.9160 Br 0 0 0 0 0 0 \n 10.6023 12.4543 8.4529 H 0 0 0 0 0 0 \n 9.3003 6.4195 3.6555 H 0 0 0 0 0 0 \n 9.6381 5.7404 5.2473 H 0 0 0 0 0 0 \n 10.7557 5.4234 3.8950 H 0 0 0 0 0 0 \n 10.4575 8.4345 2.8744 H 0 0 0 0 0 0 \n 12.9524 8.5792 7.1682 H 0 0 0 0 0 0 \n 11.5957 6.5949 6.6026 H 0 0 0 0 0 0 \n 12.4189 11.0709 7.5990 H 0 0 0 0 0 0 \n 11.4360 11.7264 6.2556 H 0 0 0 0 0 0 \n 14.1343 12.7660 7.2402 H 0 0 0 0 0 0 \n 13.3933 13.2893 5.7418 H 0 0 0 0 0 0 \n 11.3418 14.0603 7.0381 H 0 0 0 0 0 0 \n 12.8167 14.9378 7.4013 H 0 0 0 0 0 0 \n 11.4875 12.1162 14.7268 H 0 0 0 0 0 0 \n 9.9319 12.9601 14.7147 H 0 0 0 0 0 0 \n 9.6238 10.9839 16.0622 H 0 0 0 0 0 0 \n 10.4401 9.9508 14.8892 H 0 0 0 0 0 0 \n 7.9558 9.6605 14.7958 H 0 0 0 0 0 0 \n 7.7697 11.3746 14.4295 H 0 0 0 0 0 0 \n 9.0168 9.1970 12.6903 H 0 0 0 0 0 0 \n 7.6323 10.2412 12.3309 H 0 0 0 0 0 0 \n 9.1831 10.4703 6.4125 H 0 0 0 0 0 0 \n 7.7329 10.2399 7.4082 H 0 0 0 0 0 0 \n 9.1028 9.0712 7.5014 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 33 1 0\n 4 5 2 0\n 4 28 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 34 1 0\n 7 35 1 0\n 8 9 1 0\n 9 10 1 0\n 9 36 1 0\n 9 37 1 0\n 10 11 1 0\n 10 38 1 0\n 10 39 1 0\n 11 12 1 0\n 11 40 1 0\n 11 41 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 29 1 0\n 15 16 2 0\n 15 19 1 0\n 16 17 1 0\n 16 24 1 0\n 17 18 2 0\n 17 23 1 0\n 18 19 1 0\n 18 20 1 0\n 20 21 1 0\n 20 42 1 0\n 20 43 1 0\n 21 22 1 0\n 21 44 1 0\n 21 45 1 0\n 22 23 1 0\n 22 46 1 0\n 22 47 1 0\n 23 48 1 0\n 23 49 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 27 50 1 0\n 27 51 1 0\n 27 52 1 0\nM END\n> <title>\n1701793\n> <dipole moment>\n6.355884\n> <xLogP>\n7.180000\n> <Point Group>\nC1\n> <Moments of Inertia>\n344.5651868.3 1232.1754158.3 1462.6580818.3 \n> <thermodynamics dE, dH, S, dG, CP>\n";
sdf = sdf + "312.5409558.3 313.1333928.3 192.0050968.3 255.8870708.3 104.4447028.3 \n\n$$$$\n635335\n PCMODEL v9.1 1.00000 0.00000\n\n 88 91 0 0 0 0 1 V2000\n 15.7464 8.9650 12.7072 C 0 0 0 0 0 0 \n 16.1979 10.4248 12.6450 C 0 0 0 0 0 0 \n 17.4888 10.5315 11.8298 C 0 0 0 0 0 0 \n 16.4113 11.0350 14.0433 C 0 0 0 0 0 0 \n 15.1225 11.1197 14.8660 C 0 0 0 0 0 0 \n 15.3419 11.8781 16.1785 C 0 0 0 0 0 0 \n 14.0858 11.9129 17.0738 C 0 0 0 0 0 0 \n 14.4324 12.5341 18.4322 C 0 0 0 0 0 0 \n 12.9101 12.6377 16.4590 C 0 0 0 0 0 0 \n 11.6735 12.1565 16.2385 C 0 0 0 0 0 0 \n 11.2066 10.7535 16.4192 C 0 0 0 0 0 0 \n 9.9569 10.4299 15.5987 C 0 0 0 0 0 0 \n 9.8242 11.1274 14.2109 C 0 0 0 0 0 0 \n 10.2978 10.1901 12.9965 C 0 0 0 0 0 0 \n 9.2592 9.0341 12.8437 C 0 0 0 0 0 0 \n 9.3683 8.2499 11.5357 C 0 0 0 0 0 0 \n 9.2457 9.1568 10.3094 C 0 0 0 0 0 0 \n 10.3201 10.2868 10.3064 C 0 0 0 0 0 0 \n 10.2927 11.0485 11.6911 C 0 0 0 0 0 0 \n 11.2874 12.2188 11.7722 C 0 0 0 0 0 0 \n 11.5027 12.7999 13.1710 C 0 0 0 0 0 0 \n 10.3249 12.6535 14.1710 C 0 0 0 0 0 0 \n 10.7329 13.1683 15.6225 C 0 0 0 0 0 0 \n 11.5988 14.4618 15.6734 C 0 0 0 0 0 0 \n 13.0392 14.0442 15.9594 C 0 0 0 0 0 0 \n 9.5157 13.4363 16.5454 C 0 0 0 0 0 0 \n 9.1749 13.5643 13.6430 C 0 0 0 0 0 0 \n 9.9727 11.2940 9.1737 C 0 0 0 0 0 0 \n 11.6856 9.6779 9.9149 C 0 0 0 0 0 0 \n 7.9267 9.7670 10.3367 O 0 0 0 0 0 0 \n 6.8263 9.2503 9.7438 C 0 0 0 0 0 0 \n 5.7285 9.7810 9.8843 O 0 0 0 0 0 0 \n 7.0024 8.0285 8.8939 C 0 0 0 0 0 0 \n 11.6718 9.5470 13.2931 C 0 0 0 0 0 0 \n 16.4618 8.3519 13.2655 H 0 0 0 0 0 0 \n 14.7680 8.8685 13.1865 H 0 0 0 0 0 0 \n 15.6553 8.5447 11.6997 H 0 0 0 0 0 0 \n 15.4229 11.0011 12.1235 H 0 0 0 0 0 0 \n 18.3057 9.9773 12.3044 H 0 0 0 0 0 0 \n 17.8008 11.5766 11.7300 H 0 0 0 0 0 0 \n 17.3469 10.1295 10.8210 H 0 0 0 0 0 0 \n 17.1599 10.4526 14.5952 H 0 0 0 0 0 0 \n 16.8215 12.0466 13.9280 H 0 0 0 0 0 0 \n 14.7521 10.1137 15.0910 H 0 0 0 0 0 0 \n 14.3601 11.6272 14.2704 H 0 0 0 0 0 0 \n 16.1566 11.3921 16.7310 H 0 0 0 0 0 0 \n 15.6820 12.8987 15.9613 H 0 0 0 0 0 0 \n 13.8019 10.8726 17.2761 H 0 0 0 0 0 0 \n 14.8192 13.5534 18.3272 H 0 0 0 0 0 0 \n 15.1993 11.9400 18.9416 H 0 0 0 0 0 0 \n 13.5535 12.5693 19.0857 H 0 0 0 0 0 0 \n 12.0045 10.0591 16.1359 H 0 0 0 0 0 0 \n 10.9900 10.5727 17.4787 H 0 0 0 0 0 0 \n 9.0785 10.6960 16.1986 H 0 0 0 0 0 0 \n 9.8673 9.3420 15.5137 H 0 0 0 0 0 0 \n 8.7337 11.2001 14.0776 H 0 0 0 0 0 0 \n 8.2416 9.4406 12.9107 H 0 0 0 0 0 0 \n 9.3487 8.3216 13.6720 H 0 0 0 0 0 0 \n 10.3031 7.6818 11.5079 H 0 0 0 0 0 0 \n 8.5587 7.5104 11.5268 H 0 0 0 0 0 0 \n 9.3633 8.5606 9.3989 H 0 0 0 0 0 0 \n 9.2981 11.5172 11.6922 H 0 0 0 0 0 0 \n 10.9351 13.0263 11.1180 H 0 0 0 0 0 0 \n 12.2709 11.9334 11.3869 H 0 0 0 0 0 0 \n 12.3986 12.3411 13.5907 H 0 0 0 0 0 0 \n 11.7694 13.8548 13.0362 H 0 0 0 0 0 0 \n 11.2756 15.1182 16.4942 H 0 0 0 0 0 0 \n 11.5257 15.0784 14.7731 H 0 0 0 0 0 0 \n 13.4909 14.7112 16.6995 H 0 0 0 0 0 0 \n 13.6432 14.0762 15.0468 H 0 0 0 0 0 0 \n 8.7331 12.6805 16.4699 H 0 0 0 0 0 0 \n 9.8175 13.4881 17.5988 H 0 0 0 0 0 0 \n 9.0426 14.3950 16.3001 H 0 0 0 0 0 0 \n 8.9198 13.3669 12.5996 H 0 0 0 0 0 0 \n 8.2527 13.4288 14.2177 H 0 0 0 0 0 0 \n 9.4505 14.6230 13.7021 H 0 0 0 0 0 0 \n 9.0634 11.8628 9.3959 H 0 0 0 0 0 0 \n 10.7824 12.0148 9.0151 H 0 0 0 0 0 0 \n 9.8123 10.7738 8.2219 H 0 0 0 0 0 0 \n 11.9721 8.8214 10.5228 H 0 0 0 0 0 0 \n 11.6526 9.3057 8.8827 H 0 0 0 0 0 0 \n 12.4969 10.4093 9.9530 H 0 0 0 0 0 0 \n 7.6289 8.2573 8.0286 H 0 0 0 0 0 0 \n 6.0226 7.7123 8.5215 H 0 0 0 0 0 0 \n 7.4114 7.2024 9.4782 H 0 0 0 0 0 0 \n 11.6331 8.9043 14.1779 H 0 0 0 0 0 0 \n 12.4612 10.2778 13.4609 H 0 0 0 0 0 0 \n 12.0132 8.8930 12.4943 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 35 1 0\n 1 36 1 0\n 1 37 1 0\n 2 3 1 0\n";
sdf = sdf + " 2 4 1 0\n 2 38 1 0\n 3 39 1 0\n 3 40 1 0\n 3 41 1 0\n 4 5 1 0\n 4 42 1 0\n 4 43 1 0\n 5 6 1 0\n 5 44 1 0\n 5 45 1 0\n 6 7 1 0\n 6 46 1 0\n 6 47 1 0\n 7 8 1 0\n 7 9 1 0\n 7 48 1 0\n 8 49 1 0\n 8 50 1 0\n 8 51 1 0\n 9 10 2 0\n 9 25 1 0\n 10 11 1 0\n 10 23 1 0\n 11 12 1 0\n 11 52 1 0\n 11 53 1 0\n 12 13 1 0\n 12 54 1 0\n 12 55 1 0\n 13 14 1 0\n 13 22 1 0\n 13 56 1 0\n 14 15 1 0\n 14 19 1 0\n 14 34 1 0\n 15 16 1 0\n 15 57 1 0\n 15 58 1 0\n 16 17 1 0\n 16 59 1 0\n 16 60 1 0\n 17 18 1 0\n 17 30 1 0\n 17 61 1 0\n 18 19 1 0\n 18 28 1 0\n 18 29 1 0\n 19 20 1 0\n 19 62 1 0\n 20 21 1 0\n 20 63 1 0\n 20 64 1 0\n 21 22 1 0\n 21 65 1 0\n 21 66 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 1 0\n 23 26 1 0\n 24 25 1 0\n 24 67 1 0\n 24 68 1 0\n 25 69 1 0\n 25 70 1 0\n 26 71 1 0\n 26 72 1 0\n 26 73 1 0\n 27 74 1 0\n 27 75 1 0\n 27 76 1 0\n 28 77 1 0\n 28 78 1 0\n 28 79 1 0\n 29 80 1 0\n 29 81 1 0\n 29 82 1 0\n 30 31 1 0\n 31 32 2 0\n 31 33 1 0\n 33 83 1 0\n 33 84 1 0\n 33 85 1 0\n 34 86 1 0\n 34 87 1 0\n 34 88 1 0\nM END\n> <title>\n635335\n> <dipole moment>\n5.038160\n> <xLogP>\n14.926002\n> <Point Group>\nC1\n> <Moments of Inertia>\n489.1253368.3 1047.9162608.3 1322.7840588.3 \n> <thermodynamics dE, dH, S, dG, CP>\n648.1334238.3 648.7258308.3 211.5495008.3 585.6523448.3 146.6656048.3 \n\n";
sdf = sdf + "$$$$\n1432561\n PCMODEL v9.1 1.00000 0.00000\n\n 56 57 0 0 0 0 1 V2000\n 11.9620 5.4881 0.8924 C 0 0 0 0 0 0 \n 10.8844 6.5439 1.0863 C 0 0 0 0 0 0 \n 10.9871 7.2071 2.4358 C 0 0 0 0 0 0 \n 10.3425 6.6557 3.5478 C 0 0 0 0 0 0 \n 10.4552 7.2625 4.8001 C 0 0 0 0 0 0 \n 11.2109 8.4253 4.9643 C 0 0 0 0 0 0 \n 11.8662 8.9728 3.8621 C 0 0 0 0 0 0 \n 11.7554 8.3654 2.6057 C 0 0 0 0 0 0 \n 11.2278 8.9156 6.2403 O 0 0 0 0 0 0 \n 11.9176 10.1446 6.4545 C 0 0 0 0 0 0 \n 11.7126 10.5219 7.8814 C 0 0 0 0 0 0 \n 12.6683 10.7710 8.7586 N 0 0 0 0 0 0 \n 12.0805 11.1235 9.9463 N 0 0 0 0 0 0 \n 10.7810 11.0834 9.7732 C 0 0 0 0 0 0 \n 10.4896 10.7109 8.4906 N 0 0 0 0 0 0 \n 9.1833 10.6089 7.8745 C 0 0 0 0 0 0 \n 8.4960 9.2830 8.1566 C 0 0 0 0 0 0 \n 9.6008 11.4884 10.9702 S 0 0 0 0 0 0 \n 10.5036 12.8507 11.8281 C 0 0 0 0 0 0 \n 9.7780 13.3878 13.0883 C 0 0 0 0 0 0 \n 8.3319 13.8393 12.8514 C 0 0 0 0 0 0 \n 9.8216 12.3738 14.2376 C 0 0 0 0 0 0 \n 10.7611 14.0003 10.8434 C 0 0 0 0 0 0 \n 9.9727 14.3075 9.9498 O 0 0 0 0 0 0 \n 11.8675 14.7633 11.0510 O 0 0 0 0 0 0 \n 13.0103 14.2629 11.7658 C 0 0 0 0 0 0 \n 14.1341 15.2709 11.6193 C 0 0 0 0 0 0 \n 12.9637 5.9251 0.9655 H 0 0 0 0 0 0 \n 11.8847 4.6982 1.6473 H 0 0 0 0 0 0 \n 11.8647 5.0246 -0.0944 H 0 0 0 0 0 0 \n 9.8932 6.0871 0.9758 H 0 0 0 0 0 0 \n 10.9594 7.2997 0.2951 H 0 0 0 0 0 0 \n 9.7516 5.7481 3.4482 H 0 0 0 0 0 0 \n 9.9517 6.8203 5.6563 H 0 0 0 0 0 0 \n 12.4784 9.8651 3.9392 H 0 0 0 0 0 0 \n 12.2788 8.8028 1.7578 H 0 0 0 0 0 0 \n 12.9891 10.0117 6.2649 H 0 0 0 0 0 0 \n 11.5204 10.9386 5.8111 H 0 0 0 0 0 0 \n 9.2969 10.7524 6.7952 H 0 0 0 0 0 0 \n 8.5712 11.4443 8.2308 H 0 0 0 0 0 0 \n 9.1029 8.4373 7.8194 H 0 0 0 0 0 0 \n 7.5329 9.2396 7.6386 H 0 0 0 0 0 0 \n 8.3101 9.1474 9.2266 H 0 0 0 0 0 0 \n 11.4511 12.4033 12.1359 H 0 0 0 0 0 0 \n 10.3285 14.2741 13.4324 H 0 0 0 0 0 0 \n 7.6724 13.0020 12.6031 H 0 0 0 0 0 0 \n 8.2696 14.5780 12.0469 H 0 0 0 0 0 0 \n 7.9301 14.3105 13.7556 H 0 0 0 0 0 0 \n 9.2430 11.4730 14.0098 H 0 0 0 0 0 0 \n 9.4078 12.8119 15.1525 H 0 0 0 0 0 0 \n 10.8524 12.0733 14.4531 H 0 0 0 0 0 0 \n 12.7610 14.1499 12.8252 H 0 0 0 0 0 0 \n 13.3229 13.3035 11.3419 H 0 0 0 0 0 0 \n 13.8313 16.2469 12.0127 H 0 0 0 0 0 0 \n 15.0283 14.9368 12.1530 H 0 0 0 0 0 0 \n 14.3860 15.4170 10.5638 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 2 32 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 33 1 0\n 5 6 2 0\n 5 34 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 35 1 0\n 8 36 1 0\n 9 10 1 0\n 10 11 1 0\n 10 37 1 0\n 10 38 1 0\n 11 12 2 0\n 11 15 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 14 18 1 0\n 15 16 1 0\n 16 17 1 0\n 16 39 1 0\n 16 40 1 0\n 17 41 1 0\n 17 42 1 0\n 17 43 1 0\n 18 19 1 0\n 19 20 1 0\n 19 23 1 0\n 19 44 1 0\n";
sdf = sdf + " 20 21 1 0\n 20 22 1 0\n 20 45 1 0\n 21 46 1 0\n 21 47 1 0\n 21 48 1 0\n 22 49 1 0\n 22 50 1 0\n 22 51 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 52 1 0\n 26 53 1 0\n 27 54 1 0\n 27 55 1 0\n 27 56 1 0\nM END\n> <title>\n1432561\n> <dipole moment>\n1.974647\n> <xLogP>\n11.370999\n> <Point Group>\nC1\n> <Moments of Inertia>\n187.4180308.3 1385.0675058.3 1488.0234388.3 \n> <thermodynamics dE, dH, S, dG, CP>\n342.5958568.3 343.1882638.3 198.5376138.3 283.9942938.3 109.1136478.3 \n\n$$$$\n1129557\n PCMODEL v9.1 1.00000 0.00000\n\n 54 56 0 0 0 0 1 V2000\n 10.0954 14.7491 6.3235 C 0 0 0 0 0 0 \n 10.3249 13.9778 7.5907 C 0 0 0 0 0 0 \n 11.6007 13.4876 7.8994 C 0 0 0 0 0 0 \n 11.8042 12.7243 9.0489 C 0 0 0 0 0 0 \n 10.7200 12.4317 9.8814 C 0 0 0 0 0 0 \n 9.4471 12.9308 9.5988 C 0 0 0 0 0 0 \n 9.2511 13.6899 8.4446 C 0 0 0 0 0 0 \n 10.9879 11.4377 11.3263 S 0 0 0 0 0 0 \n 12.3279 11.7276 11.7941 O 0 0 0 0 0 0 \n 9.8440 11.5882 12.2034 O 0 0 0 0 0 0 \n 10.9704 9.8200 10.6996 N 0 0 0 0 0 0 \n 9.6468 9.3831 10.1400 C 0 0 0 0 0 0 \n 9.5272 9.6926 8.6553 C 0 0 0 0 0 0 \n 8.4357 9.9283 8.1466 O 0 0 0 0 0 0 \n 10.7355 9.6136 7.9868 N 0 0 0 0 0 0 \n 10.9778 9.9208 6.6345 C 0 0 0 0 0 0 \n 10.0498 10.4839 5.7628 C 0 0 0 0 0 0 \n 10.3148 10.7979 4.4674 N 0 0 0 0 0 0 \n 11.5592 10.5365 4.0194 C 0 0 0 0 0 0 \n 12.5546 9.9820 4.8049 C 0 0 0 0 0 0 \n 12.2568 9.6739 6.1314 C 0 0 0 0 0 0 \n 11.5496 8.8771 11.6296 C 0 0 0 0 0 0 \n 10.9256 8.5552 12.8425 C 0 0 0 0 0 0 \n 11.5151 7.6411 13.7248 C 0 0 0 0 0 0 \n 12.7437 7.0559 13.3716 C 0 0 0 0 0 0 \n 13.3441 7.3589 12.1447 C 0 0 0 0 0 0 \n 12.7558 8.2771 11.2784 C 0 0 0 0 0 0 \n 13.4291 6.1337 14.1216 O 0 0 0 0 0 0 \n 13.5709 6.4841 15.4965 C 0 0 0 0 0 0 \n 10.9447 7.2443 14.9053 O 0 0 0 0 0 0 \n 9.8238 7.9819 15.3776 C 0 0 0 0 0 0 \n 11.5393 9.3843 8.5622 H 0 0 0 0 0 0 \n 9.2994 15.4891 6.4575 H 0 0 0 0 0 0 \n 9.8140 14.0659 5.5163 H 0 0 0 0 0 0 \n 10.9980 15.2938 6.0275 H 0 0 0 0 0 0 \n 12.4405 13.6943 7.2391 H 0 0 0 0 0 0 \n 12.8009 12.3565 9.2813 H 0 0 0 0 0 0 \n 8.6019 12.7212 10.2502 H 0 0 0 0 0 0 \n 8.2520 14.0515 8.2083 H 0 0 0 0 0 0 \n 9.5240 8.2975 10.2415 H 0 0 0 0 0 0 \n 8.8156 9.8552 10.6735 H 0 0 0 0 0 0 \n 9.0379 10.7283 6.0682 H 0 0 0 0 0 0 \n 11.7408 10.7924 2.9794 H 0 0 0 0 0 0 \n 13.5395 9.7917 4.3934 H 0 0 0 0 0 0 \n 13.0308 9.2375 6.7557 H 0 0 0 0 0 0 \n 9.9777 9.0263 13.0799 H 0 0 0 0 0 0 \n 14.2864 6.8868 11.8776 H 0 0 0 0 0 0 \n 13.2507 8.5235 10.3446 H 0 0 0 0 0 0 \n 14.5141 6.0562 15.8507 H 0 0 0 0 0 0 \n 12.7656 6.0370 16.0863 H 0 0 0 0 0 0 \n 13.6193 7.5675 15.6559 H 0 0 0 0 0 0 \n 9.5758 7.6082 16.3756 H 0 0 0 0 0 0 \n 8.9511 7.8208 14.7366 H 0 0 0 0 0 0 \n 10.0580 9.0477 15.4702 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 36 1 0\n 4 5 2 0\n";
sdf = sdf + " 4 37 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 38 1 0\n 7 39 1 0\n 8 9 2 0\n 8 10 2 0\n 8 11 1 0\n 11 12 1 0\n 11 22 1 0\n 12 13 1 0\n 12 40 1 0\n 12 41 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 32 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 42 1 0\n 18 19 2 0\n 19 20 1 0\n 19 43 1 0\n 20 21 2 0\n 20 44 1 0\n 21 45 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 46 1 0\n 24 25 2 0\n 24 30 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 47 1 0\n 27 48 1 0\n 28 29 1 0\n 29 49 1 0\n 29 50 1 0\n 29 51 1 0\n 30 31 1 0\n 31 52 1 0\n 31 53 1 0\n 31 54 1 0\nM END\n> <title>\n1129557\n> <dipole moment>\n3.171990\n> <xLogP>\n5.988001\n> <Point Group>\nC1\n> <Moments of Inertia>\n317.8819898.3 1048.4620368.3 1185.9232188.3 \n> <thermodynamics dE, dH, S, dG, CP>\n350.7421268.3 351.3345648.3 197.8906408.3 292.3334668.3 111.6435558.3 \n\n$$$$\n575033\n PCMODEL v9.1 1.00000 0.00000\n\n 37 38 0 0 0 0 1 V2000\n 2.5108 6.4602 8.3098 C 0 0 0 0 0 0 \n 3.9673 6.8878 8.1864 C 0 0 0 0 0 0 \n 4.6092 6.7510 6.8011 C 0 0 0 0 0 0 \n 3.7044 6.8744 5.5793 C 0 0 0 0 0 0 \n 4.4036 6.1963 4.4995 O 0 0 0 0 0 0 \n 5.5822 5.5629 5.0548 C 0 0 0 0 0 0 \n 5.3375 5.5409 6.4720 N 0 0 0 0 0 0 \n 4.7807 4.2919 6.8083 C 0 0 0 0 0 0 \n 4.3601 3.9661 7.9080 O 0 0 0 0 0 0 \n 4.7056 3.4140 5.5830 C 0 0 0 0 0 0 \n 5.6900 4.0761 4.6248 C 0 0 0 0 0 0 \n 7.0171 3.4320 4.5586 N 0 0 0 0 0 0 \n 7.6577 2.8992 5.7624 C 0 0 0 0 0 0 \n 8.6700 3.8256 6.4708 C 0 0 0 0 0 0 \n 8.0925 4.6552 7.5237 N 0 0 0 0 0 0 \n 6.7633 6.4275 4.6080 C 0 0 0 0 0 0 \n 7.6729 3.9911 4.0145 H 0 0 0 0 0 0 \n 7.7024 4.0576 8.2550 H 0 0 0 0 0 0 \n 7.2839 5.1685 7.1675 H 0 0 0 0 0 0 \n 2.1968 6.5095 9.3577 H 0 0 0 0 0 0 \n 1.8573 7.1317 7.7434 H 0 0 0 0 0 0 \n 2.3414 5.4404 7.9572 H 0 0 0 0 0 0 \n 4.5735 6.3627 8.9338 H 0 0 0 0 0 0 \n 4.0024 7.9490 8.4672 H 0 0 0 0 0 0 \n 5.3693 7.5424 6.7460 H 0 0 0 0 0 0 \n 3.5175 7.9139 5.2957 H 0 0 0 0 0 0 \n 2.7474 6.3576 5.6904 H 0 0 0 0 0 0 \n 4.9296 2.3701 5.8125 H 0 0 0 0 0 0 \n 3.6830 3.4667 5.1916 H 0 0 0 0 0 0 \n 5.2833 3.9822 3.6097 H 0 0 0 0 0 0 \n 6.9569 2.4688 6.4835 H 0 0 0 0 0 0 \n 8.2401 2.0378 5.4092 H 0 0 0 0 0 0 \n 9.1895 4.4591 5.7439 H 0 0 0 0 0 0 \n 9.4441 3.2025 6.9341 H 0 0 0 0 0 0 \n";
sdf = sdf + " 6.5871 7.4896 4.8123 H 0 0 0 0 0 0 \n 6.9038 6.3486 3.5239 H 0 0 0 0 0 0 \n 7.6980 6.1538 5.0992 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 20 1 0\n 1 21 1 0\n 1 22 1 0\n 2 3 1 0\n 2 23 1 0\n 2 24 1 0\n 3 4 1 0\n 3 7 1 0\n 3 25 1 0\n 4 5 1 0\n 4 26 1 0\n 4 27 1 0\n 5 6 1 0\n 6 7 1 0\n 6 11 1 0\n 6 16 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 28 1 0\n 10 29 1 0\n 11 12 1 0\n 11 30 1 0\n 12 13 1 0\n 12 17 1 0\n 13 14 1 0\n 13 31 1 0\n 13 32 1 0\n 14 15 1 0\n 14 33 1 0\n 14 34 1 0\n 15 18 1 0\n 15 19 1 0\n 16 35 1 0\n 16 36 1 0\n 16 37 1 0\nM END\n> <title>\n575033\n> <dipole moment>\n3.326197\n> <xLogP>\n0.599000\n> <Point Group>\nC1\n> <Moments of Inertia>\n100.3810588.3 192.7792518.3 215.5902868.3 \n> <thermodynamics dE, dH, S, dG, CP>\n286.9109508.3 287.5033578.3 123.0411998.3 250.8186348.3 64.8242808.3 \n\n$$$$\n337788\n PCMODEL v9.1 1.00000 0.00000\n\n 44 49 0 0 0 0 1 V2000\n 8.7618 7.3599 3.3246 C 0 0 0 0 0 0 \n 10.1190 7.3011 4.0343 C 0 0 0 0 0 0 \n 10.0315 6.3515 5.2055 C 0 0 0 0 0 0 \n 10.3145 6.7101 6.4631 C 0 0 0 0 0 0 \n 10.7059 7.9709 6.7072 C 0 0 0 0 0 0 \n 11.0529 8.3690 8.0093 C 0 0 0 0 0 0 \n 11.4613 9.6862 8.2887 C 0 0 0 0 0 0 \n 11.5303 10.6084 7.2448 C 0 0 0 0 0 0 \n 11.1706 10.2357 5.9521 C 0 0 0 0 0 0 \n 10.7721 8.9247 5.6836 C 0 0 0 0 0 0 \n 10.4563 8.6587 4.3789 O 0 0 0 0 0 0 \n 11.9022 11.9124 7.4189 O 0 0 0 0 0 0 \n 12.7489 12.1314 8.5486 C 0 0 0 0 0 0 \n 12.2008 11.5666 9.8461 C 0 0 0 0 0 0 \n 11.8054 10.0903 9.7019 C 0 0 0 0 0 0 \n 10.6730 9.8300 10.5760 O 0 0 0 0 0 0 \n 10.1087 11.0653 10.7791 C 0 0 0 0 0 0 \n 8.8705 11.2588 11.3613 C 0 0 0 0 0 0 \n 8.4697 12.5731 11.4826 C 0 0 0 0 0 0 \n 9.2586 13.6291 11.0582 C 0 0 0 0 0 0 \n 10.5020 13.4419 10.4859 C 0 0 0 0 0 0 \n 10.9141 12.1247 10.3484 C 0 0 0 0 0 0 \n 8.6700 14.8352 11.2847 O 0 0 0 0 0 0 \n 7.4192 14.4236 11.8740 C 0 0 0 0 0 0 \n 7.2927 12.9944 12.0213 O 0 0 0 0 0 0 \n 11.1945 6.8129 3.0573 C 0 0 0 0 0 0 \n 7.9859 7.7460 3.9968 H 0 0 0 0 0 0 \n 8.7976 8.0457 2.4699 H 0 0 0 0 0 0 \n 8.4449 6.3755 2.9630 H 0 0 0 0 0 0 \n 9.7214 5.3299 5.0019 H 0 0 0 0 0 0 \n 10.2257 5.9785 7.2620 H 0 0 0 0 0 0 \n 10.9929 7.6555 8.8309 H 0 0 0 0 0 0 \n 11.2080 10.9639 5.1470 H 0 0 0 0 0 0 \n 12.8932 13.2141 8.6351 H 0 0 0 0 0 0 \n 13.7344 11.6997 8.3295 H 0 0 0 0 0 0 \n 12.9400 11.6808 10.6494 H 0 0 0 0 0 0 \n 12.6399 9.4598 10.0358 H 0 0 0 0 0 0 \n 8.2547 10.4345 11.6928 H 0 0 0 0 0 0 \n 11.1096 14.2817 10.1748 H 0 0 0 0 0 0 \n 7.3299 14.8864 12.8635 H 0 0 0 0 0 0 \n";
sdf = sdf + " 6.5990 14.7848 11.2427 H 0 0 0 0 0 0 \n 10.9842 5.8039 2.6860 H 0 0 0 0 0 0 \n 11.2745 7.4873 2.1967 H 0 0 0 0 0 0 \n 12.1819 6.8047 3.5344 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 3 1 0\n 2 11 1 0\n 2 26 1 0\n 3 4 2 0\n 3 30 1 0\n 4 5 1 0\n 4 31 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 32 1 0\n 7 8 2 0\n 7 15 1 0\n 8 9 1 0\n 8 12 1 0\n 9 10 2 0\n 9 33 1 0\n 10 11 1 0\n 12 13 1 0\n 13 14 1 0\n 13 34 1 0\n 13 35 1 0\n 14 15 1 0\n 14 22 1 0\n 14 36 1 0\n 15 16 1 0\n 15 37 1 0\n 16 17 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 38 1 0\n 19 20 2 0\n 19 25 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 39 1 0\n 23 24 1 0\n 24 25 1 0\n 24 40 1 0\n 24 41 1 0\n 26 42 1 0\n 26 43 1 0\n 26 44 1 0\nM END\n> <title>\n337788\n> <dipole moment>\n2.510483\n> <xLogP>\n5.484000\n> <Point Group>\nC1\n> <Moments of Inertia>\n177.1483618.3 853.7778328.3 887.4216318.3 \n> <thermodynamics dE, dH, S, dG, CP>\n296.4779668.3 297.0704048.3 147.7521978.3 253.0180828.3 83.5601438.3 \n\n$$$$\n1221425\n PCMODEL v9.1 1.00000 0.00000\n\n 51 53 0 0 0 0 1 V2000\n 16.5517 7.5497 12.9330 C 0 0 0 0 0 0 \n 15.1899 8.0836 13.2913 C 0 0 0 0 0 0 \n 14.0091 7.3678 12.9852 C 0 0 0 0 0 0 \n 12.7696 7.9383 13.3314 C 0 0 0 0 0 0 \n 12.7002 9.1530 14.0191 C 0 0 0 0 0 0 \n 13.8670 9.8398 14.3354 C 0 0 0 0 0 0 \n 15.1027 9.3108 13.9699 C 0 0 0 0 0 0 \n 11.5605 7.2907 13.0426 N 0 0 0 0 0 0 \n 10.8446 7.4460 11.8821 C 0 0 0 0 0 0 \n 9.6714 7.0726 11.8566 O 0 0 0 0 0 0 \n 11.5475 8.0132 10.6628 C 0 0 0 0 0 0 \n 10.5482 8.4426 9.5952 C 0 0 0 0 0 0 \n 11.1771 8.5314 8.2218 C 0 0 0 0 0 0 \n 11.9793 7.7029 7.8000 O 0 0 0 0 0 0 \n 10.7041 9.6182 7.5040 N 0 0 0 0 0 0 \n 9.9201 10.5085 8.1930 C 0 0 0 0 0 0 \n 9.2444 11.5495 7.8409 N 0 0 0 0 0 0 \n 9.0736 11.9502 6.5130 C 0 0 0 0 0 0 \n 9.7525 13.0885 6.0637 C 0 0 0 0 0 0 \n 9.6092 13.5332 4.7469 C 0 0 0 0 0 0 \n 8.7744 12.8473 3.8662 C 0 0 0 0 0 0 \n 8.0670 11.7294 4.3069 C 0 0 0 0 0 0 \n 8.1900 11.3024 5.6314 C 0 0 0 0 0 0 \n 7.4633 10.1904 5.9792 O 0 0 0 0 0 0 \n 6.5172 10.4805 7.0105 C 0 0 0 0 0 0 \n 9.8782 10.0981 9.8978 S 0 0 0 0 0 0 \n 11.1496 9.7888 6.1344 C 0 0 0 0 0 0 \n 14.0936 6.0341 12.2871 C 0 0 0 0 0 0 \n";
sdf = sdf + " 10.9653 7.0609 13.8308 H 0 0 0 0 0 0 \n 17.3368 8.2885 13.1269 H 0 0 0 0 0 0 \n 16.5982 7.3015 11.8679 H 0 0 0 0 0 0 \n 16.7772 6.6591 13.5279 H 0 0 0 0 0 0 \n 11.7393 9.5779 14.2985 H 0 0 0 0 0 0 \n 13.8148 10.7884 14.8632 H 0 0 0 0 0 0 \n 16.0056 9.8636 14.2230 H 0 0 0 0 0 0 \n 12.1861 7.2088 10.2787 H 0 0 0 0 0 0 \n 12.2047 8.8466 10.9323 H 0 0 0 0 0 0 \n 9.7115 7.7407 9.5048 H 0 0 0 0 0 0 \n 10.4011 13.6291 6.7483 H 0 0 0 0 0 0 \n 10.1482 14.4157 4.4111 H 0 0 0 0 0 0 \n 8.6650 13.1892 2.8401 H 0 0 0 0 0 0 \n 7.4064 11.1993 3.6261 H 0 0 0 0 0 0 \n 6.9434 10.2567 7.9920 H 0 0 0 0 0 0 \n 6.1527 11.5141 6.9760 H 0 0 0 0 0 0 \n 5.6574 9.8190 6.8655 H 0 0 0 0 0 0 \n 11.4586 10.8223 5.9662 H 0 0 0 0 0 0 \n 10.3319 9.5236 5.4604 H 0 0 0 0 0 0 \n 12.0007 9.1417 5.9032 H 0 0 0 0 0 0 \n 13.1550 5.4743 12.3351 H 0 0 0 0 0 0 \n 14.3516 6.1792 11.2335 H 0 0 0 0 0 0 \n 14.8500 5.3989 12.7594 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 28 1 0\n 4 5 2 0\n 4 8 1 0\n 5 6 1 0\n 5 33 1 0\n 6 7 2 0\n 6 34 1 0\n 7 35 1 0\n 8 9 1 0\n 8 29 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 36 1 0\n 11 37 1 0\n 12 13 1 0\n 12 26 1 0\n 12 38 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 27 1 0\n 16 17 2 0\n 16 26 1 0\n 17 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 39 1 0\n 20 21 2 0\n 20 40 1 0\n 21 22 1 0\n 21 41 1 0\n 22 23 2 0\n 22 42 1 0\n 23 24 1 0\n 24 25 1 0\n 25 43 1 0\n 25 44 1 0\n 25 45 1 0\n 27 46 1 0\n 27 47 1 0\n 27 48 1 0\n 28 49 1 0\n 28 50 1 0\n 28 51 1 0\nM END\n> <title>\n1221425\n> <MMFF energy>\n-10.027247\n> <dipole moment>\n3.920673\n> <xLogP>\n6.544001\n> <Point Group>\nC1\n> <Moments of Inertia>\n221.0167698.3 1207.2604988.3 1248.2283948.3 \n> <thermodynamics dE, dH, S, dG, CP>\n260.2600408.3 260.8524788.3 188.1881718.3 204.7441718.3 103.3218698.3 \n\n$$$$\n393741\n PCMODEL v9.1 1.00000 0.00000\n\n 38 39 0 0 0 0 1 V2000\n 9.7750 13.4187 5.8931 C 0 0 0 0 0 0 \n 10.3035 12.7871 7.0521 O 0 0 0 0 0 0 \n 10.0682 11.4467 7.1888 C 0 0 0 0 0 0 \n";
sdf = sdf + " 9.3644 10.6417 6.2901 C 0 0 0 0 0 0 \n 9.1942 9.2783 6.5517 C 0 0 0 0 0 0 \n 9.7230 8.7242 7.7210 C 0 0 0 0 0 0 \n 10.4388 9.5164 8.6188 C 0 0 0 0 0 0 \n 10.6032 10.8766 8.3492 C 0 0 0 0 0 0 \n 9.5233 6.9881 8.0271 S 0 0 0 0 0 0 \n 9.7246 6.3150 6.7569 O 0 0 0 0 0 0 \n 10.3209 6.6178 9.1767 O 0 0 0 0 0 0 \n 7.9276 6.8217 8.4398 N 0 0 0 0 0 0 \n 7.1569 5.7067 7.8663 C 0 0 0 0 0 0 \n 5.9266 5.6780 8.7818 C 0 0 0 0 0 0 \n 5.7842 7.0967 9.3440 C 0 0 0 0 0 0 \n 7.1974 7.6162 9.3300 C 0 0 0 0 0 0 \n 7.6121 8.5765 9.9513 O 0 0 0 0 0 0 \n 6.7766 6.0370 6.4210 C 0 0 0 0 0 0 \n 6.4075 7.1632 6.0772 O 0 0 0 0 0 0 \n 6.8418 5.0342 5.4871 N 0 0 0 0 0 0 \n 6.4555 3.7475 5.7313 C 0 0 0 0 0 0 \n 6.1231 3.2877 6.8133 O 0 0 0 0 0 0 \n 6.4828 2.9715 4.6144 N 0 0 0 0 0 0 \n 6.5976 5.3587 4.5631 H 0 0 0 0 0 0 \n 7.2501 3.1224 3.9718 H 0 0 0 0 0 0 \n 6.3106 1.9907 4.8096 H 0 0 0 0 0 0 \n 10.0388 14.4796 5.9412 H 0 0 0 0 0 0 \n 10.2202 13.0057 4.9818 H 0 0 0 0 0 0 \n 8.6825 13.3487 5.8671 H 0 0 0 0 0 0 \n 8.9349 11.0424 5.3779 H 0 0 0 0 0 0 \n 8.6468 8.6614 5.8428 H 0 0 0 0 0 0 \n 10.8561 9.0936 9.5297 H 0 0 0 0 0 0 \n 11.1496 11.5008 9.0525 H 0 0 0 0 0 0 \n 7.7254 4.7749 7.9382 H 0 0 0 0 0 0 \n 5.0113 5.3543 8.2765 H 0 0 0 0 0 0 \n 6.1120 4.9846 9.6120 H 0 0 0 0 0 0 \n 5.3761 7.0942 10.3573 H 0 0 0 0 0 0 \n 5.1703 7.7255 8.6922 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 30 1 0\n 5 6 2 0\n 5 31 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 32 1 0\n 8 33 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 1 0\n 12 16 1 0\n 13 14 1 0\n 13 18 1 0\n 13 34 1 0\n 14 15 1 0\n 14 35 1 0\n 14 36 1 0\n 15 16 1 0\n 15 37 1 0\n 15 38 1 0\n 16 17 2 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 20 24 1 0\n 21 22 2 0\n 21 23 1 0\n 23 25 1 0\n 23 26 1 0\nM END\n> <title>\n393741\n> <dipole moment>\n8.127907\n> <xLogP>\n0.621000\n> <Point Group>\nC1\n> <Moments of Inertia>\n181.4291998.3 601.0897228.3 642.7302258.3 \n> <thermodynamics dE, dH, S, dG, CP>\n26.6209188.3 27.2133438.3 156.8813178.3 -19.5608238.3 82.1517568.3 \n\n$$$$\n556140\n PCMODEL v9.1 1.00000 0.00000\n\n 25 27 0 0 0 0 1 V2000\n 3.9422 6.7004 3.0455 C 0 0 0 0 0 0 \n 2.6674 6.7714 3.5887 C 0 0 0 0 0 0 \n 2.5466 6.7585 4.9660 C 0 0 0 0 0 0 \n 3.5973 6.6834 5.8135 N 0 0 0 0 0 0 \n 4.8448 6.6253 5.2804 C 0 0 0 0 0 0 \n 5.0424 6.6222 3.8972 C 0 0 0 0 0 0 \n 5.9744 6.5184 6.2207 C 0 0 0 0 0 0 \n";
sdf = sdf + " 6.9962 5.7008 5.8121 N 0 0 0 0 0 0 \n 8.0461 5.5455 6.6401 C 0 0 0 0 0 0 \n 8.1066 6.2206 7.8830 C 0 0 0 0 0 0 \n 9.2115 6.0308 8.7030 C 0 0 0 0 0 0 \n 10.2565 5.1872 8.3239 C 0 0 0 0 0 0 \n 10.1884 4.5275 7.1037 C 0 0 0 0 0 0 \n 9.0889 4.7084 6.2689 C 0 0 0 0 0 0 \n 11.4673 3.4844 6.6220 Cl 0 0 0 0 0 0 \n 7.1241 7.0422 8.2819 N 0 0 0 0 0 0 \n 6.0630 7.1781 7.4444 C 0 0 0 0 0 0 \n 4.9256 8.3253 8.0379 Cl 0 0 0 0 0 0 \n 4.0828 6.7009 1.9684 H 0 0 0 0 0 0 \n 1.7893 6.8307 2.9555 H 0 0 0 0 0 0 \n 1.5715 6.8082 5.4428 H 0 0 0 0 0 0 \n 6.0448 6.5567 3.4834 H 0 0 0 0 0 0 \n 9.2579 6.5513 9.6573 H 0 0 0 0 0 0 \n 11.1106 5.0529 8.9829 H 0 0 0 0 0 0 \n 9.0356 4.1907 5.3147 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 19 1 0\n 2 3 1 0\n 2 20 1 0\n 3 4 2 0\n 3 21 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 6 22 1 0\n 7 8 2 0\n 7 17 1 0\n 8 9 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 16 1 0\n 11 12 2 0\n 11 23 1 0\n 12 13 1 0\n 12 24 1 0\n 13 14 2 0\n 13 15 1 0\n 14 25 1 0\n 16 17 2 0\n 17 18 1 0\nM END\n> <title>\n556140\n> <dipole moment>\n2.873626\n> <xLogP>\n9.466001\n> <Point Group>\nC1\n> <Moments of Inertia>\n118.8781668.3 458.2854928.3 566.5906988.3 \n> <thermodynamics dE, dH, S, dG, CP>\n228.8287818.3 229.4212048.3 120.7520148.3 193.4189918.3 55.4199648.3 \n\n$$$$\n1910323\n PCMODEL v9.1 1.00000 0.00000\n\n 57 60 0 0 0 0 1 V2000\n 14.1093 13.6790 7.7661 C 0 0 0 0 0 0 \n 13.9139 13.2335 9.2136 C 0 0 0 0 0 0 \n 12.4650 13.4627 9.6639 C 0 0 0 0 0 0 \n 12.2258 12.9271 11.0753 C 0 0 0 0 0 0 \n 12.5886 11.4982 11.1306 N 0 0 0 0 0 0 \n 14.0089 11.2724 10.8067 C 0 0 0 0 0 0 \n 14.2942 11.7569 9.3861 C 0 0 0 0 0 0 \n 11.9972 10.7155 12.1408 C 0 0 0 0 0 0 \n 11.6668 9.4179 11.9247 C 0 0 0 0 0 0 \n 11.0753 8.5896 13.0200 C 0 0 0 0 0 0 \n 10.8691 7.3861 12.8414 O 0 0 0 0 0 0 \n 10.8046 9.2571 14.1976 N 0 0 0 0 0 0 \n 10.2151 8.5652 15.2537 C 0 0 0 0 0 0 \n 9.9459 9.1746 16.4156 C 0 0 0 0 0 0 \n 10.2619 10.5670 16.6017 C 0 0 0 0 0 0 \n 10.8352 11.2790 15.6168 C 0 0 0 0 0 0 \n 11.1474 10.6016 14.3037 C 0 0 0 0 0 0 \n 11.7119 11.2779 13.3561 N 0 0 0 0 0 0 \n 11.1852 12.7282 15.7427 C 0 0 0 0 0 0 \n 11.8602 8.7232 10.6444 C 0 0 0 0 0 0 \n 11.3427 9.0289 9.4447 C 0 0 0 0 0 0 \n 10.3551 10.1051 9.1437 C 0 0 0 0 0 0 \n 9.6474 10.6557 9.9755 O 0 0 0 0 0 0 \n 10.2902 10.3171 7.7760 N 0 0 0 0 0 0 \n 10.9496 9.4062 6.9799 C 0 0 0 0 0 0 \n 10.9963 9.3363 5.3142 S 0 0 0 0 0 0 \n 11.7958 8.2345 7.9850 S 0 0 0 0 0 0 \n 9.4266 11.3886 7.2819 C 0 0 0 0 0 0 \n 7.9635 10.9599 7.1571 C 0 0 0 0 0 0 \n 7.2146 12.0424 6.6015 O 0 0 0 0 0 0 \n 5.8309 11.7288 6.5095 C 0 0 0 0 0 0 \n 13.8575 14.7381 7.6483 H 0 0 0 0 0 0 \n 15.1512 13.5453 7.4570 H 0 0 0 0 0 0 \n 13.4765 13.1030 7.0820 H 0 0 0 0 0 0 \n 14.5741 13.8388 9.8489 H 0 0 0 0 0 0 \n 12.2273 14.5325 9.6348 H 0 0 0 0 0 0 \n";
sdf = sdf + " 11.7794 12.9643 8.9672 H 0 0 0 0 0 0 \n 11.1646 13.0623 11.3186 H 0 0 0 0 0 0 \n 12.8105 13.4969 11.8084 H 0 0 0 0 0 0 \n 14.6437 11.8034 11.5276 H 0 0 0 0 0 0 \n 14.2686 10.2098 10.8737 H 0 0 0 0 0 0 \n 15.3571 11.6146 9.1585 H 0 0 0 0 0 0 \n 13.7283 11.1439 8.6730 H 0 0 0 0 0 0 \n 9.9816 7.5159 15.0936 H 0 0 0 0 0 0 \n 9.4836 8.6329 17.2348 H 0 0 0 0 0 0 \n 10.0193 11.0166 17.5595 H 0 0 0 0 0 0 \n 10.6557 13.3190 14.9882 H 0 0 0 0 0 0 \n 12.2620 12.8775 15.6123 H 0 0 0 0 0 0 \n 10.9133 13.1281 16.7255 H 0 0 0 0 0 0 \n 12.5396 7.8768 10.7261 H 0 0 0 0 0 0 \n 9.7927 11.7566 6.3175 H 0 0 0 0 0 0 \n 9.4907 12.2420 7.9690 H 0 0 0 0 0 0 \n 7.8755 10.0857 6.5022 H 0 0 0 0 0 0 \n 7.5586 10.6975 8.1412 H 0 0 0 0 0 0 \n 5.3127 12.5844 6.0680 H 0 0 0 0 0 0 \n 5.6769 10.8570 5.8664 H 0 0 0 0 0 0 \n 5.4146 11.5430 7.5043 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 2 7 1 0\n 2 35 1 0\n 3 4 1 0\n 3 36 1 0\n 3 37 1 0\n 4 5 1 0\n 4 38 1 0\n 4 39 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 1 0\n 6 40 1 0\n 6 41 1 0\n 7 42 1 0\n 7 43 1 0\n 8 9 2 0\n 8 18 1 0\n 9 10 1 0\n 9 20 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 17 1 0\n 13 14 2 0\n 13 44 1 0\n 14 15 1 0\n 14 45 1 0\n 15 16 2 0\n 15 46 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 19 47 1 0\n 19 48 1 0\n 19 49 1 0\n 20 21 2 0\n 20 50 1 0\n 21 22 1 0\n 21 27 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 24 28 1 0\n 25 26 2 0\n 25 27 1 0\n 28 29 1 0\n 28 51 1 0\n 28 52 1 0\n 29 30 1 0\n 29 53 1 0\n 29 54 1 0\n 30 31 1 0\n 31 55 1 0\n 31 56 1 0\n 31 57 1 0\nM END\n> <title>\n1910323\n> <MMFF94 energy>\n-14.456242\n> <dipole moment>\n4.167262\n> <xLogP>\n-0.069000\n> <Point Group>\nC1\n> <Moments of Inertia>\n468.4328928.3 1031.5379648.3 1118.6750498.3 \n> <thermodynamics dE, dH, S, dG, CP>\n289.9402478.3 290.5326848.3 191.8063968.3 233.3455968.3 111.8345878.3 \n\n$$$$\n173534\n PCMODEL v9.1 1.00000 0.00000\n";
sdf = sdf + "\n 33 32 0 0 0 0 1 V2000\n 4.1744 -0.4758 6.3680 C 0 0 0 0 0 0 \n 3.6649 0.6508 5.4831 C 0 0 0 0 0 0 \n 3.6156 1.9786 6.2394 C 0 0 0 0 0 0 \n 3.0908 3.1073 5.3471 C 0 0 0 0 0 0 \n 2.9896 4.4368 6.0890 C 0 0 0 0 0 0 \n 4.3435 5.0051 6.4320 C 0 0 0 0 0 0 \n 4.8152 5.0205 7.5607 O 0 0 0 0 0 0 \n 4.9549 5.4837 5.3160 O 0 0 0 0 0 0 \n 6.2541 6.0352 5.5591 C 0 0 0 0 0 0 \n 6.7825 6.5120 4.2387 C 0 0 0 0 0 0 \n 7.3170 7.7115 3.9340 C 0 0 0 0 0 0 \n 7.5218 8.8438 4.9021 C 0 0 0 0 0 0 \n 7.7732 8.0114 2.5292 C 0 0 0 0 0 0 \n 5.1857 -0.2644 6.7298 H 0 0 0 0 0 0 \n 3.5221 -0.6197 7.2353 H 0 0 0 0 0 0 \n 4.2039 -1.4145 5.8062 H 0 0 0 0 0 0 \n 2.6649 0.3942 5.1147 H 0 0 0 0 0 0 \n 4.3190 0.7449 4.6084 H 0 0 0 0 0 0 \n 2.9687 1.8761 7.1193 H 0 0 0 0 0 0 \n 4.6200 2.2252 6.6033 H 0 0 0 0 0 0 \n 2.0935 2.8382 4.9783 H 0 0 0 0 0 0 \n 3.7394 3.2123 4.4690 H 0 0 0 0 0 0 \n 2.4553 5.1754 5.4799 H 0 0 0 0 0 0 \n 2.4140 4.3250 7.0151 H 0 0 0 0 0 0 \n 6.9160 5.2515 5.9450 H 0 0 0 0 0 0 \n 6.1699 6.8405 6.2932 H 0 0 0 0 0 0 \n 6.7034 5.7675 3.4469 H 0 0 0 0 0 0 \n 7.2919 8.5805 5.9364 H 0 0 0 0 0 0 \n 6.8908 9.6944 4.6246 H 0 0 0 0 0 0 \n 8.5673 9.1699 4.8820 H 0 0 0 0 0 0 \n 7.5999 7.1727 1.8468 H 0 0 0 0 0 0 \n 7.2336 8.8780 2.1331 H 0 0 0 0 0 0 \n 8.8454 8.2331 2.5178 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 14 1 0\n 1 15 1 0\n 1 16 1 0\n 2 3 1 0\n 2 17 1 0\n 2 18 1 0\n 3 4 1 0\n 3 19 1 0\n 3 20 1 0\n 4 5 1 0\n 4 21 1 0\n 4 22 1 0\n 5 6 1 0\n 5 23 1 0\n 5 24 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 25 1 0\n 9 26 1 0\n 10 11 2 0\n 10 27 1 0\n 11 12 1 0\n 11 13 1 0\n 12 28 1 0\n 12 29 1 0\n 12 30 1 0\n 13 31 1 0\n 13 32 1 0\n 13 33 1 0\nM END\n> <title>\n173534\n> <dipole moment>\n2.092558\n> <xLogP>\n5.481000\n> <Point Group>\nC1\n> <Moments of Inertia>\n57.0468608.3 333.0195318.3 355.0027778.3 \n> <thermodynamics dE, dH, S, dG, CP>\n181.6437388.3 182.2361608.3 133.5725868.3 142.4114998.3 58.6612828.3 \n\n$$$$\n40882\n PCMODEL v9.1 1.00000 0.00000\n\n 43 46 0 0 0 0 1 V2000\n 117.0574 5.8083 9.6004 C 0 0 0 0 0 0 \n 118.5513 5.7371 9.4786 C 0 0 0 0 0 0 \n 117.7879 6.8096 8.7367 C 0 0 0 0 0 0 \n 117.7167 6.7451 7.2450 C 0 0 0 0 0 0 \n 116.7408 7.5657 6.5696 N 0 0 0 0 0 0 \n 115.3356 7.5736 6.9363 C 0 0 0 0 0 0 \n 114.7560 8.2532 5.6884 C 0 0 0 0 0 0 \n 115.9081 9.1053 5.1425 C 0 0 0 0 0 0 \n 117.0495 8.9259 6.1553 C 0 0 0 0 0 0 \n 117.0225 9.8978 7.3568 C 0 0 0 0 0 0 \n 117.1463 11.3802 6.9385 C 0 0 0 0 0 0 \n 115.7352 11.8680 7.0380 C 0 0 0 0 0 0 \n 115.2241 13.0571 6.5415 C 0 0 0 0 0 0 \n 113.8764 13.3441 6.7605 C 0 0 0 0 0 0 \n";
sdf = sdf + " 113.0679 12.4537 7.4805 C 0 0 0 0 0 0 \n 113.5958 11.2635 7.9874 C 0 0 0 0 0 0 \n 114.9304 10.9704 7.7481 C 0 0 0 0 0 0 \n 115.7366 9.7899 8.2272 C 0 0 0 0 0 0 \n 115.0480 8.4144 8.1923 C 0 0 0 0 0 0 \n 120.8515 -0.0007 -0.0004 Cl 0 0 0 0 0 0 \n 116.6420 6.1561 10.5395 H 0 0 0 0 0 0 \n 116.4678 5.0393 9.1142 H 0 0 0 0 0 0 \n 119.1455 6.0384 10.3340 H 0 0 0 0 0 0 \n 118.9743 4.9127 8.9155 H 0 0 0 0 0 0 \n 117.9193 7.8150 9.1117 H 0 0 0 0 0 0 \n 118.7138 6.9710 6.8459 H 0 0 0 0 0 0 \n 117.5277 5.7064 6.9436 H 0 0 0 0 0 0 \n 114.9212 6.5656 7.0459 H 0 0 0 0 0 0 \n 114.4738 7.5045 4.9376 H 0 0 0 0 0 0 \n 113.8663 8.8542 5.9004 H 0 0 0 0 0 0 \n 115.6106 10.1404 4.9653 H 0 0 0 0 0 0 \n 116.2123 8.6999 4.1678 H 0 0 0 0 0 0 \n 118.0126 8.9935 5.6360 H 0 0 0 0 0 0 \n 117.8963 9.6574 7.9752 H 0 0 0 0 0 0 \n 117.7694 11.9308 7.6521 H 0 0 0 0 0 0 \n 117.5567 11.4997 5.9314 H 0 0 0 0 0 0 \n 115.8532 13.7521 5.9947 H 0 0 0 0 0 0 \n 113.4513 14.2685 6.3777 H 0 0 0 0 0 0 \n 112.0224 12.6970 7.6532 H 0 0 0 0 0 0 \n 112.9646 10.5944 8.5627 H 0 0 0 0 0 0 \n 115.9994 10.0151 9.2707 H 0 0 0 0 0 0 \n 113.9639 8.5090 8.3232 H 0 0 0 0 0 0 \n 115.3846 7.8540 9.0696 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 3 1 0\n 1 21 1 0\n 1 22 1 0\n 2 3 1 0\n 2 23 1 0\n 2 24 1 0\n 3 4 1 0\n 3 25 1 0\n 4 5 1 0\n 4 26 1 0\n 4 27 1 0\n 5 6 1 0\n 5 9 1 0\n 6 7 1 0\n 6 19 1 0\n 6 28 1 0\n 7 8 1 0\n 7 29 1 0\n 7 30 1 0\n 8 9 1 0\n 8 31 1 0\n 8 32 1 0\n 9 10 1 0\n 9 33 1 0\n 10 11 1 0\n 10 18 1 0\n 10 34 1 0\n 11 12 1 0\n 11 35 1 0\n 11 36 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 37 1 0\n 14 15 2 0\n 14 38 1 0\n 15 16 1 0\n 15 39 1 0\n 16 17 2 0\n 16 40 1 0\n 17 18 1 0\n 18 19 1 0\n 18 41 1 0\n 19 42 1 0\n 19 43 1 0\nM END\n> <title>\n40882\n> <dipole moment>\n0.969837\n> <xLogP>\n7.624000\n> <Point Group>\nC1\n> <Moments of Inertia>\n208.6346288.3 1077.8496098.3 1195.0760508.3 \n> <thermodynamics dE, dH, S, dG, CP>\n306.3736278.3 306.9660648.3 157.1678628.3 260.1064768.3 73.4675378.3 \n\n$$$$\n2377060\n PCMODEL v9.1 1.00000 0.00000\n\n 50 53 0 0 0 0 1 V2000\n 14.1106 8.6637 9.8547 C 0 0 0 0 0 0 \n 13.1357 7.8207 9.0144 C 0 0 0 0 0 0 \n 11.8268 7.6349 9.7971 C 0 0 0 0 0 0 \n 11.1901 9.0056 10.0995 C 0 0 0 0 0 0 \n 12.1783 9.8384 10.9373 C 0 0 0 0 0 0 \n 13.4910 10.0382 10.1596 C 0 0 0 0 0 0 \n";
sdf = sdf + " 13.1934 10.7603 8.8339 C 0 0 0 0 0 0 \n 12.2071 9.9319 7.9863 C 0 0 0 0 0 0 \n 12.8356 8.5549 7.6976 C 0 0 0 0 0 0 \n 10.8883 9.7695 8.7862 C 0 0 0 0 0 0 \n 9.8335 9.1107 8.0265 N 0 0 0 0 0 0 \n 9.2242 9.7124 6.9404 C 0 0 0 0 0 0 \n 9.5984 10.7685 6.4405 O 0 0 0 0 0 0 \n 8.0505 8.9166 6.3837 C 0 0 0 0 0 0 \n 7.2565 8.4601 7.4825 O 0 0 0 0 0 0 \n 6.0472 7.9724 7.1241 C 0 0 0 0 0 0 \n 5.6632 7.7698 5.9833 O 0 0 0 0 0 0 \n 5.2137 7.6591 8.3016 C 0 0 0 0 0 0 \n 5.2646 8.2295 9.5180 C 0 0 0 0 0 0 \n 6.1284 9.3228 10.0035 C 0 0 0 0 0 0 \n 7.0204 9.1506 11.0762 C 0 0 0 0 0 0 \n 7.8205 10.2090 11.5146 C 0 0 0 0 0 0 \n 7.7414 11.4434 10.8766 C 0 0 0 0 0 0 \n 6.8575 11.6366 9.8184 C 0 0 0 0 0 0 \n 6.0459 10.5829 9.3898 C 0 0 0 0 0 0 \n 8.7494 12.7357 11.3974 Cl 0 0 0 0 0 0 \n 7.1949 7.6281 11.8788 Cl 0 0 0 0 0 0 \n 9.2635 8.4196 8.5034 H 0 0 0 0 0 0 \n 15.0573 8.7906 9.3154 H 0 0 0 0 0 0 \n 14.3451 8.1428 10.7911 H 0 0 0 0 0 0 \n 13.5822 6.8433 8.8005 H 0 0 0 0 0 0 \n 12.0262 7.1035 10.7360 H 0 0 0 0 0 0 \n 11.1328 7.0077 9.2250 H 0 0 0 0 0 0 \n 10.2687 8.8513 10.6698 H 0 0 0 0 0 0 \n 12.3804 9.3327 11.8895 H 0 0 0 0 0 0 \n 11.7351 10.8114 11.1823 H 0 0 0 0 0 0 \n 14.1889 10.6345 10.7576 H 0 0 0 0 0 0 \n 14.1250 10.9174 8.2763 H 0 0 0 0 0 0 \n 12.7723 11.7532 9.0344 H 0 0 0 0 0 0 \n 12.0313 10.4505 7.0382 H 0 0 0 0 0 0 \n 12.1633 7.9521 7.0755 H 0 0 0 0 0 0 \n 13.7623 8.6833 7.1246 H 0 0 0 0 0 0 \n 10.5000 10.7666 9.0338 H 0 0 0 0 0 0 \n 8.4394 8.0640 5.8177 H 0 0 0 0 0 0 \n 7.4648 9.5785 5.7358 H 0 0 0 0 0 0 \n 4.4666 6.8960 8.1031 H 0 0 0 0 0 0 \n 4.5726 7.8607 10.2746 H 0 0 0 0 0 0 \n 8.5112 10.0678 12.3417 H 0 0 0 0 0 0 \n 6.7961 12.6016 9.3205 H 0 0 0 0 0 0 \n 5.3563 10.7536 8.5648 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 9 1 0\n 2 31 1 0\n 3 4 1 0\n 3 32 1 0\n 3 33 1 0\n 4 5 1 0\n 4 10 1 0\n 4 34 1 0\n 5 6 1 0\n 5 35 1 0\n 5 36 1 0\n 6 7 1 0\n 6 37 1 0\n 7 8 1 0\n 7 38 1 0\n 7 39 1 0\n 8 9 1 0\n 8 10 1 0\n 8 40 1 0\n 9 41 1 0\n 9 42 1 0\n 10 11 1 0\n 10 43 1 0\n 11 12 1 0\n 11 28 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 44 1 0\n 14 45 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 2 0\n 18 46 1 0\n 19 20 1 0\n 19 47 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 27 1 0\n 22 23 2 0\n 22 48 1 0\n 23 24 1 0\n 23 26 1 0\n 24 25 2 0\n 24 49 1 0\n 25 50 1 0\nM END\n> <title>\n2377060\n";
sdf = sdf + "> <dipole moment>\n4.347688\n> <xLogP>\n7.568000\n> <Point Group>\nC1\n> <Moments of Inertia>\n381.2763988.3 642.2738658.3 752.0066538.3 \n> <thermodynamics dE, dH, S, dG, CP>\n298.0852368.3 298.6776438.3 168.9019628.3 248.3195348.3 93.8584068.3 \n\n$$$$\n1457552\n PCMODEL v9.1 1.00000 0.00000\n\n 41 42 0 0 0 0 1 V2000\n 10.9846 10.2110 2.4861 C 0 0 0 0 0 0 \n 9.8956 9.2419 2.9221 C 0 0 0 0 0 0 \n 9.8001 9.1439 4.4254 C 0 0 0 0 0 0 \n 8.9134 9.8098 5.1940 C 0 0 0 0 0 0 \n 8.9588 9.5377 6.6810 C 0 0 0 0 0 0 \n 8.1213 10.0818 7.3973 O 0 0 0 0 0 0 \n 9.8933 8.6864 7.2453 N 0 0 0 0 0 0 \n 10.6852 8.1034 6.4075 C 0 0 0 0 0 0 \n 10.6741 8.2824 5.0561 N 0 0 0 0 0 0 \n 11.9105 6.9954 6.9747 S 0 0 0 0 0 0 \n 11.3160 6.6363 8.6504 C 0 0 0 0 0 0 \n 10.0298 5.8222 8.6127 C 0 0 0 0 0 0 \n 10.0504 4.6172 8.3734 O 0 0 0 0 0 0 \n 8.8987 6.5802 8.8669 N 0 0 0 0 0 0 \n 7.5671 6.1215 8.9222 C 0 0 0 0 0 0 \n 7.2172 4.7845 9.1099 C 0 0 0 0 0 0 \n 5.8698 4.4087 9.1772 C 0 0 0 0 0 0 \n 4.8480 5.3637 9.0657 C 0 0 0 0 0 0 \n 5.2081 6.7058 8.8895 C 0 0 0 0 0 0 \n 6.5535 7.0797 8.8225 C 0 0 0 0 0 0 \n 3.3950 4.9885 9.1380 C 0 0 0 0 0 0 \n 5.5087 2.7331 9.4097 Cl 0 0 0 0 0 0 \n 7.8847 10.7994 4.7442 C 0 0 0 0 0 0 \n 11.3441 7.7650 4.4983 H 0 0 0 0 0 0 \n 9.0160 7.5886 8.7627 H 0 0 0 0 0 0 \n 10.7839 11.2231 2.8532 H 0 0 0 0 0 0 \n 11.9668 9.9011 2.8585 H 0 0 0 0 0 0 \n 11.0368 10.2525 1.3934 H 0 0 0 0 0 0 \n 10.1059 8.2488 2.5050 H 0 0 0 0 0 0 \n 8.9403 9.5448 2.4809 H 0 0 0 0 0 0 \n 12.0718 6.0374 9.1699 H 0 0 0 0 0 0 \n 11.1944 7.5561 9.2314 H 0 0 0 0 0 0 \n 7.9771 4.0165 9.2163 H 0 0 0 0 0 0 \n 4.4447 7.4767 8.8050 H 0 0 0 0 0 0 \n 6.7937 8.1330 8.6900 H 0 0 0 0 0 0 \n 2.7482 5.8644 9.0188 H 0 0 0 0 0 0 \n 3.1417 4.2846 8.3387 H 0 0 0 0 0 0 \n 3.1640 4.5403 10.1097 H 0 0 0 0 0 0 \n 7.9766 11.0600 3.6870 H 0 0 0 0 0 0 \n 7.9810 11.7342 5.3072 H 0 0 0 0 0 0 \n 6.8778 10.4002 4.9040 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 2 30 1 0\n 3 4 2 0\n 3 9 1 0\n 4 5 1 0\n 4 23 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 2 0\n 8 9 1 0\n 8 10 1 0\n 9 24 1 0\n 10 11 1 0\n 11 12 1 0\n 11 31 1 0\n 11 32 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 25 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 33 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 34 1 0\n 20 35 1 0\n 21 36 1 0\n 21 37 1 0\n 21 38 1 0\n 23 39 1 0\n 23 40 1 0\n 23 41 1 0\nM END\n";
sdf = sdf + "> <title>\n1457552\n> <dipole moment>\n7.543829\n> <xLogP>\n7.506001\n> <Point Group>\nC1\n> <Moments of Inertia>\n239.8688968.3 727.1888438.3 854.0398568.3 \n> <thermodynamics dE, dH, S, dG, CP>\n158.0407418.3 158.6331638.3 165.7654428.3 109.2102058.3 86.5032208.3 \n\n$$$$\n2239509\n PCMODEL v9.1 1.00000 0.00000\n\n 43 44 0 0 0 0 1 V2000\n 5.2448 7.0515 16.3250 C 0 0 0 0 0 0 \n 6.3209 6.6436 15.4899 O 0 0 0 0 0 0 \n 6.7899 7.5600 14.5904 C 0 0 0 0 0 0 \n 7.8668 7.1189 13.8164 C 0 0 0 0 0 0 \n 8.4455 7.9528 12.8574 C 0 0 0 0 0 0 \n 7.9331 9.2311 12.6577 C 0 0 0 0 0 0 \n 6.8744 9.6908 13.4407 C 0 0 0 0 0 0 \n 6.2970 8.8520 14.4006 C 0 0 0 0 0 0 \n 8.5165 10.0948 11.7234 N 0 0 0 0 0 0 \n 8.2379 10.1084 10.3780 C 0 0 0 0 0 0 \n 8.4724 11.1448 9.7483 O 0 0 0 0 0 0 \n 7.6130 8.8944 9.7069 C 0 0 0 0 0 0 \n 8.8380 7.6109 9.2969 S 0 0 0 0 0 0 \n 9.4159 8.1978 7.6741 C 0 0 0 0 0 0 \n 10.3791 9.3539 7.7453 C 0 0 0 0 0 0 \n 11.6060 9.2312 8.4188 C 0 0 0 0 0 0 \n 12.4846 10.3128 8.4968 C 0 0 0 0 0 0 \n 12.1372 11.5276 7.9042 C 0 0 0 0 0 0 \n 10.9481 11.6496 7.1836 C 0 0 0 0 0 0 \n 10.0720 10.5659 7.1078 C 0 0 0 0 0 0 \n 13.0566 12.6620 8.0222 C 0 0 0 0 0 0 \n 14.2278 12.5483 7.6853 O 0 0 0 0 0 0 \n 12.5388 13.8280 8.4925 O 0 0 0 0 0 0 \n 11.4367 13.8250 9.4160 C 0 0 0 0 0 0 \n 8.7590 11.0214 12.0554 H 0 0 0 0 0 0 \n 5.0011 6.2160 16.9883 H 0 0 0 0 0 0 \n 5.5320 7.9017 16.9524 H 0 0 0 0 0 0 \n 4.3516 7.2796 15.7341 H 0 0 0 0 0 0 \n 8.2645 6.1179 13.9672 H 0 0 0 0 0 0 \n 9.2992 7.5968 12.2880 H 0 0 0 0 0 0 \n 6.4812 10.6953 13.3071 H 0 0 0 0 0 0 \n 5.4676 9.2384 14.9834 H 0 0 0 0 0 0 \n 7.0881 9.2195 8.8024 H 0 0 0 0 0 0 \n 6.8496 8.4587 10.3576 H 0 0 0 0 0 0 \n 9.9241 7.3617 7.1798 H 0 0 0 0 0 0 \n 8.5467 8.4362 7.0514 H 0 0 0 0 0 0 \n 11.8796 8.2914 8.8955 H 0 0 0 0 0 0 \n 13.4296 10.2091 9.0250 H 0 0 0 0 0 0 \n 10.6926 12.5844 6.6912 H 0 0 0 0 0 0 \n 9.1358 10.6836 6.5661 H 0 0 0 0 0 0 \n 11.5594 14.6877 10.0771 H 0 0 0 0 0 0 \n 10.4978 13.9435 8.8693 H 0 0 0 0 0 0 \n 11.4222 12.9242 10.0368 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 29 1 0\n 5 6 2 0\n 5 30 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 31 1 0\n 8 32 1 0\n 9 10 1 0\n 9 25 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 33 1 0\n 12 34 1 0\n 13 14 1 0\n 14 15 1 0\n 14 35 1 0\n 14 36 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 37 1 0\n 17 18 2 0\n 17 38 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 39 1 0\n 20 40 1 0\n 21 22 2 0\n";
sdf = sdf + " 21 23 1 0\n 23 24 1 0\n 24 41 1 0\n 24 42 1 0\n 24 43 1 0\nM END\n> <title>\n2239509\n> <dipole moment>\n8.825288\n> <xLogP>\n4.405000\n> <Point Group>\nC1\n> <Moments of Inertia>\n182.1873938.3 913.9178478.3 995.2198498.3 \n> <thermodynamics dE, dH, S, dG, CP>\n306.2955938.3 306.8880318.3 175.0840918.3 254.6867078.3 88.5243998.3 \n\n$$$$\n847721\n PCMODEL v9.1 1.00000 0.00000\n\n 26 27 0 0 0 0 1 V2000\n 7.2818 5.9660 2.4244 C 0 0 0 0 0 0 \n 6.7932 5.8068 3.8390 C 0 0 0 0 0 0 \n 7.5524 6.3901 4.8630 C 0 0 0 0 0 0 \n 7.1627 6.2693 6.1983 C 0 0 0 0 0 0 \n 5.9799 5.6000 6.5385 C 0 0 0 0 0 0 \n 5.2035 5.0013 5.5358 C 0 0 0 0 0 0 \n 5.6220 5.1068 4.2022 C 0 0 0 0 0 0 \n 4.8358 4.4931 3.1525 N 0 3 0 0 0 0 \n 5.1613 3.3467 2.8155 O 0 0 0 0 0 0 \n 3.9741 5.2027 2.6166 O 0 5 0 0 0 0 \n 3.9798 4.2961 5.9432 C 0 0 0 0 0 0 \n 3.2490 3.7086 5.1618 O 0 0 0 0 0 0 \n 3.6565 4.3195 7.3780 C 0 0 0 0 0 0 \n 4.4708 4.9432 8.2283 C 0 0 0 0 0 0 \n 5.6276 5.5856 7.8709 O 0 0 0 0 0 0 \n 7.9551 6.9006 7.1212 O 0 0 0 0 0 0 \n 8.6198 5.9682 7.9754 C 0 0 0 0 0 0 \n 6.6154 5.5240 1.6801 H 0 0 0 0 0 0 \n 8.2611 5.4882 2.3150 H 0 0 0 0 0 0 \n 7.3763 7.0302 2.1827 H 0 0 0 0 0 0 \n 8.4603 6.9437 4.6258 H 0 0 0 0 0 0 \n 2.7500 3.8190 7.6937 H 0 0 0 0 0 0 \n 4.3013 5.0065 9.2949 H 0 0 0 0 0 0 \n 9.5125 6.4600 8.3737 H 0 0 0 0 0 0 \n 7.9817 5.6979 8.8217 H 0 0 0 0 0 0 \n 8.9425 5.0692 7.4374 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 21 1 0\n 4 5 2 0\n 4 16 1 0\n 5 6 1 0\n 5 15 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 2 0\n 13 22 1 0\n 14 15 1 0\n 14 23 1 0\n 16 17 1 0\n 17 24 1 0\n 17 25 1 0\n 17 26 1 0\nM END\n> <title>\n847721\n> <MMFF94 energy>\n47.261106\n> <dipole moment>\n7.306429\n> <xLogP>\n0.535000\n> <Point Group>\nC1\n> <Moments of Inertia>\n124.9982458.3 180.7412118.3 285.9796458.3 \n> <thermodynamics dE, dH, S, dG, CP>\n173.3947758.3 173.9871988.3 135.0668958.3 133.7170108.3 56.9926498.3 \n\n$$$$\n1146577\n PCMODEL v9.1 1.00000 0.00000\n\n 60 64 0 0 0 0 1 V2000\n 17.0197 20.4654 6.9139 C 0 0 0 0 0 0 \n 16.5475 19.5464 8.0262 C 0 0 0 0 0 0 \n";
sdf = sdf + " 17.2232 18.2978 7.8829 O 0 0 0 0 0 0 \n 16.9408 17.3276 8.8036 C 0 0 0 0 0 0 \n 17.6603 16.1414 8.6412 C 0 0 0 0 0 0 \n 17.4696 15.0661 9.5127 C 0 0 0 0 0 0 \n 16.5420 15.1641 10.5495 C 0 0 0 0 0 0 \n 15.8338 16.3547 10.7271 C 0 0 0 0 0 0 \n 16.0274 17.4309 9.8524 C 0 0 0 0 0 0 \n 16.4084 14.0519 11.4163 N 0 0 0 0 0 0 \n 15.3830 13.8396 12.3013 C 0 0 0 0 0 0 \n 15.8404 13.4146 13.8622 S 0 0 0 0 0 0 \n 14.0732 13.9311 11.8445 N 0 0 0 0 0 0 \n 13.7308 13.8158 10.4102 C 0 0 0 0 0 0 \n 12.7581 12.7022 10.1527 C 0 0 0 0 0 0 \n 13.0079 11.3424 10.1226 C 0 0 0 0 0 0 \n 11.8362 10.5803 9.8496 C 0 0 0 0 0 0 \n 10.7353 11.3826 9.6528 C 0 0 0 0 0 0 \n 11.1184 13.0433 9.7833 S 0 0 0 0 0 0 \n 12.9989 14.4126 12.7415 C 0 0 0 0 0 0 \n 12.1056 13.3443 13.3191 C 0 0 0 0 0 0 \n 12.3827 12.0285 13.4237 C 0 0 0 0 0 0 \n 11.4899 11.1564 13.9321 C 0 0 0 0 0 0 \n 11.7823 9.7865 14.0100 C 0 0 0 0 0 0 \n 10.8477 8.8919 14.5359 C 0 0 0 0 0 0 \n 9.5969 9.3486 14.9638 C 0 0 0 0 0 0 \n 9.2918 10.7053 14.9079 C 0 0 0 0 0 0 \n 10.2344 11.5959 14.3923 C 0 0 0 0 0 0 \n 9.9281 12.9595 14.3255 N 0 0 0 0 0 0 \n 10.7997 13.8851 13.8201 C 0 0 0 0 0 0 \n 10.5254 15.0800 13.7856 O 0 0 0 0 0 0 \n 8.6225 8.5193 15.4584 O 0 0 0 0 0 0 \n 8.9041 7.1464 15.1628 C 0 0 0 0 0 0 \n 10.3597 6.8225 15.4542 C 0 0 0 0 0 0 \n 11.2245 7.5738 14.5943 O 0 0 0 0 0 0 \n 17.3042 13.7633 11.8016 H 0 0 0 0 0 0 \n 9.0433 13.3098 14.6651 H 0 0 0 0 0 0 \n 16.5355 21.4434 6.9841 H 0 0 0 0 0 0 \n 18.1049 20.6038 6.9621 H 0 0 0 0 0 0 \n 16.7968 20.0304 5.9339 H 0 0 0 0 0 0 \n 15.4642 19.4055 7.9374 H 0 0 0 0 0 0 \n 16.7906 20.0013 8.9934 H 0 0 0 0 0 0 \n 18.3781 16.0554 7.8288 H 0 0 0 0 0 0 \n 18.0410 14.1540 9.3629 H 0 0 0 0 0 0 \n 15.1354 16.4745 11.5506 H 0 0 0 0 0 0 \n 15.4532 18.3352 10.0245 H 0 0 0 0 0 0 \n 13.3502 14.7849 10.0680 H 0 0 0 0 0 0 \n 14.6180 13.5858 9.8134 H 0 0 0 0 0 0 \n 13.9860 10.9155 10.3106 H 0 0 0 0 0 0 \n 11.8017 9.4989 9.8022 H 0 0 0 0 0 0 \n 9.7226 11.0747 9.4321 H 0 0 0 0 0 0 \n 13.4387 14.9906 13.5628 H 0 0 0 0 0 0 \n 12.4115 15.1292 12.1538 H 0 0 0 0 0 0 \n 13.3408 11.6603 13.0698 H 0 0 0 0 0 0 \n 12.7423 9.4027 13.6719 H 0 0 0 0 0 0 \n 8.3233 11.0515 15.2540 H 0 0 0 0 0 0 \n 8.2469 6.5320 15.7860 H 0 0 0 0 0 0 \n 8.6534 6.9580 14.1115 H 0 0 0 0 0 0 \n 10.5545 5.7606 15.2751 H 0 0 0 0 0 0 \n 10.6212 7.0474 16.4957 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 38 1 0\n 1 39 1 0\n 1 40 1 0\n 2 3 1 0\n 2 41 1 0\n 2 42 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 2 0\n 6 44 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 8 45 1 0\n 9 46 1 0\n 10 11 1 0\n 10 36 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 20 1 0\n 14 15 1 0\n 14 47 1 0\n 14 48 1 0\n 15 16 2 0\n 15 19 1 0\n 16 17 1 0\n 16 49 1 0\n 17 18 2 0\n 17 50 1 0\n 18 19 1 0\n 18 51 1 0\n 20 21 1 0\n 20 52 1 0\n 20 53 1 0\n 21 22 2 0\n 21 30 1 0\n 22 23 1 0\n";
sdf = sdf + " 22 54 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 55 1 0\n 25 26 2 0\n 25 35 1 0\n 26 27 1 0\n 26 32 1 0\n 27 28 2 0\n 27 56 1 0\n 28 29 1 0\n 29 30 1 0\n 29 37 1 0\n 30 31 2 0\n 32 33 1 0\n 33 34 1 0\n 33 57 1 0\n 33 58 1 0\n 34 35 1 0\n 34 59 1 0\n 34 60 1 0\nM END\n> <title>\n1146577\n> <MMFF energy>\n-2.312633\n> <dipole moment>\n3.443058\n> <xLogP>\n4.922000\n> <Point Group>\nC1\n> <Moments of Inertia>\n348.7734998.3 1939.2572028.3 1970.7313238.3 \n> <thermodynamics dE, dH, S, dG, CP>\n312.2287908.3 312.8211988.3 205.5441898.3 251.5382088.3 120.5306248.3 \n\n$$$$\n1256281\n PCMODEL v9.1 1.00000 0.00000\n\n 68 73 0 0 0 0 1 V2000\n 9.9125 17.3983 9.9577 C 0 0 0 0 0 0 \n 11.0717 17.8902 10.6179 O 0 0 0 0 0 0 \n 11.8471 16.9724 11.2696 C 0 0 0 0 0 0 \n 12.9804 17.4977 11.8882 C 0 0 0 0 0 0 \n 13.8543 16.6754 12.6070 C 0 0 0 0 0 0 \n 13.6116 15.3011 12.7272 C 0 0 0 0 0 0 \n 12.4736 14.7815 12.0858 C 0 0 0 0 0 0 \n 11.5989 15.6064 11.3670 C 0 0 0 0 0 0 \n 14.4987 14.3488 13.5275 C 0 0 0 0 0 0 \n 15.8965 14.8642 13.9120 C 0 0 0 0 0 0 \n 15.9298 15.8339 15.0935 C 0 0 0 0 0 0 \n 14.8731 15.9295 15.9286 C 0 0 0 0 0 0 \n 14.6892 16.9951 16.9698 C 0 0 0 0 0 0 \n 15.8293 17.1460 17.8717 N 0 0 0 0 0 0 \n 17.1491 17.3940 17.5128 C 0 0 0 0 0 0 \n 17.9865 17.8657 18.5505 C 0 0 0 0 0 0 \n 19.3284 18.1852 18.3448 C 0 0 0 0 0 0 \n 19.8782 18.0265 17.0861 C 0 0 0 0 0 0 \n 19.0890 17.5145 16.0580 C 0 0 0 0 0 0 \n 17.7359 17.1451 16.2574 C 0 0 0 0 0 0 \n 17.0741 16.6098 15.1252 N 0 0 0 0 0 0 \n 14.1455 18.3083 16.3971 C 0 0 0 0 0 0 \n 12.7505 18.4361 16.2207 C 0 0 0 0 0 0 \n 12.2034 19.5765 15.6344 C 0 0 0 0 0 0 \n 13.0357 20.6287 15.2641 C 0 0 0 0 0 0 \n 14.4145 20.5281 15.4081 C 0 0 0 0 0 0 \n 14.9624 19.3713 15.9713 C 0 0 0 0 0 0 \n 12.4988 21.7669 14.6656 O 0 0 0 0 0 0 \n 12.0433 22.7004 15.5919 C 0 0 0 0 0 0 \n 12.2231 22.6447 16.8052 O 0 0 0 0 0 0 \n 11.3430 23.7908 14.9276 C 0 0 0 0 0 0 \n 10.7666 24.8895 15.5430 C 0 0 0 0 0 0 \n 10.1559 25.7839 14.6177 C 0 0 0 0 0 0 \n 10.2826 25.3429 13.3206 C 0 0 0 0 0 0 \n 11.1291 23.8613 13.2273 S 0 0 0 0 0 0 \n 10.8475 19.6785 15.4759 O 0 0 0 0 0 0 \n 10.4474 19.0211 14.2720 C 0 0 0 0 0 0 \n 13.7040 14.9922 15.7951 C 0 0 0 0 0 0 \n 12.7103 15.0883 16.5143 O 0 0 0 0 0 0 \n 13.8082 13.8652 14.7996 C 0 0 0 0 0 0 \n 15.5514 17.6939 18.6809 H 0 0 0 0 0 0 \n 17.7381 16.3718 14.3931 H 0 0 0 0 0 0 \n 9.4130 18.2477 9.4820 H 0 0 0 0 0 0 \n 10.1789 16.6850 9.1707 H 0 0 0 0 0 0 \n 9.2097 16.9562 10.6718 H 0 0 0 0 0 0 \n 13.1856 18.5640 11.8205 H 0 0 0 0 0 0 \n 14.7129 17.1525 13.0716 H 0 0 0 0 0 0 \n 12.2492 13.7177 12.1465 H 0 0 0 0 0 0 \n 10.7326 15.1474 10.9029 H 0 0 0 0 0 0 \n 14.6629 13.4784 12.8760 H 0 0 0 0 0 0 \n 16.5300 14.0072 14.1799 H 0 0 0 0 0 0 \n 16.3608 15.3250 13.0298 H 0 0 0 0 0 0 \n 13.9147 16.6592 17.6715 H 0 0 0 0 0 0 \n 17.5780 18.0059 19.5497 H 0 0 0 0 0 0 \n 19.9307 18.5625 19.1664 H 0 0 0 0 0 0 \n 20.9173 18.2850 16.9033 H 0 0 0 0 0 0 \n 19.5509 17.3860 15.0816 H 0 0 0 0 0 0 \n";
sdf = sdf + " 12.0811 17.6356 16.5316 H 0 0 0 0 0 0 \n 15.0634 21.3381 15.0897 H 0 0 0 0 0 0 \n 16.0420 19.3169 16.0658 H 0 0 0 0 0 0 \n 10.7861 25.0373 16.6176 H 0 0 0 0 0 0 \n 9.6502 26.7022 14.8908 H 0 0 0 0 0 0 \n 9.9176 25.8183 12.4203 H 0 0 0 0 0 0 \n 9.3629 19.1303 14.1768 H 0 0 0 0 0 0 \n 10.6766 17.9505 14.3053 H 0 0 0 0 0 0 \n 10.9115 19.4884 13.3968 H 0 0 0 0 0 0 \n 12.8022 13.4831 14.5932 H 0 0 0 0 0 0 \n 14.3791 13.0549 15.2689 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 43 1 0\n 1 44 1 0\n 1 45 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 46 1 0\n 5 6 2 0\n 5 47 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 48 1 0\n 8 49 1 0\n 9 10 1 0\n 9 40 1 0\n 9 50 1 0\n 10 11 1 0\n 10 51 1 0\n 10 52 1 0\n 11 12 2 0\n 11 21 1 0\n 12 13 1 0\n 12 38 1 0\n 13 14 1 0\n 13 22 1 0\n 13 53 1 0\n 14 15 1 0\n 14 41 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 54 1 0\n 17 18 2 0\n 17 55 1 0\n 18 19 1 0\n 18 56 1 0\n 19 20 2 0\n 19 57 1 0\n 20 21 1 0\n 21 42 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 58 1 0\n 24 25 2 0\n 24 36 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 59 1 0\n 27 60 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 2 0\n 31 35 1 0\n 32 33 1 0\n 32 61 1 0\n 33 34 2 0\n 33 62 1 0\n 34 35 1 0\n 34 63 1 0\n 36 37 1 0\n 37 64 1 0\n 37 65 1 0\n 37 66 1 0\n 38 39 2 0\n 38 40 1 0\n 40 67 1 0\n 40 68 1 0\nM END\n> <title>\n1256281\n> <MMFF energy>\n131.109231\n> <dipole moment>\n6.417470\n> <xLogP>\n7.915000\n> <Point Group>\nC1\n> <Moments of Inertia>\n799.3091438.3 1367.0393078.3 1900.6370858.3 \n> <thermodynamics dE, dH, S, dG, CP>\n488.0885938.3 488.6810308.3 222.6890118.3 422.2862858.3 136.1639108.3 \n\n";
sdf = sdf + "$$$$\n2347202\n PCMODEL v9.1 1.00000 0.00000\n\n 45 49 0 0 0 0 1 V2000\n 12.9679 7.5353 5.6835 C 0 0 0 0 0 0 \n 11.7010 6.8900 6.2213 C 0 0 0 0 0 0 \n 10.5872 7.1805 5.2538 C 0 0 0 0 0 0 \n 9.6123 6.2066 4.9930 C 0 0 0 0 0 0 \n 8.6211 6.4404 4.0427 C 0 0 0 0 0 0 \n 8.6087 7.6390 3.3366 C 0 0 0 0 0 0 \n 9.5649 8.6209 3.6081 C 0 0 0 0 0 0 \n 10.5303 8.4265 4.6052 C 0 0 0 0 0 0 \n 11.4948 9.4332 4.9071 N 0 0 0 0 0 0 \n 12.7538 9.0347 5.5413 C 0 0 0 0 0 0 \n 11.2306 10.8091 4.9812 C 0 0 0 0 0 0 \n 12.1559 11.6282 5.0397 O 0 0 0 0 0 0 \n 9.7756 11.2710 5.0656 C 0 0 0 0 0 0 \n 9.5850 12.6662 6.2227 S 0 0 0 0 0 0 \n 10.1082 11.9210 7.6768 C 0 0 0 0 0 0 \n 10.3441 10.6591 7.9446 N 0 0 0 0 0 0 \n 10.7423 10.6274 9.2671 N 0 0 0 0 0 0 \n 10.7044 11.8753 9.6995 C 0 0 0 0 0 0 \n 10.2977 12.7580 8.7299 O 0 0 0 0 0 0 \n 11.0200 12.4211 11.0139 C 0 0 0 0 0 0 \n 10.8880 13.7922 11.2918 C 0 0 0 0 0 0 \n 11.2037 14.2362 12.5599 C 0 0 0 0 0 0 \n 11.6394 13.3809 13.5432 C 0 0 0 0 0 0 \n 11.7838 12.0312 13.3150 C 0 0 0 0 0 0 \n 11.4694 11.5518 12.0377 C 0 0 0 0 0 0 \n 11.8941 14.0221 14.7142 O 0 0 0 0 0 0 \n 11.5735 15.3824 14.3551 C 0 0 0 0 0 0 \n 11.1289 15.5245 12.9896 O 0 0 0 0 0 0 \n 13.2231 7.1052 4.7060 H 0 0 0 0 0 0 \n 13.8132 7.3391 6.3522 H 0 0 0 0 0 0 \n 11.8606 5.8100 6.3169 H 0 0 0 0 0 0 \n 11.4411 7.2833 7.2109 H 0 0 0 0 0 0 \n 9.6346 5.2529 5.5155 H 0 0 0 0 0 0 \n 7.8752 5.6772 3.8355 H 0 0 0 0 0 0 \n 7.8597 7.8076 2.5669 H 0 0 0 0 0 0 \n 9.5564 9.5233 3.0042 H 0 0 0 0 0 0 \n 13.5783 9.4708 4.9638 H 0 0 0 0 0 0 \n 12.7852 9.4992 6.5364 H 0 0 0 0 0 0 \n 9.4591 11.6038 4.0732 H 0 0 0 0 0 0 \n 9.1079 10.4808 5.4133 H 0 0 0 0 0 0 \n 10.5483 14.4996 10.5418 H 0 0 0 0 0 0 \n 12.1291 11.3645 14.0973 H 0 0 0 0 0 0 \n 11.5766 10.4859 11.8363 H 0 0 0 0 0 0 \n 10.7817 15.7436 15.0214 H 0 0 0 0 0 0 \n 12.4656 16.0027 14.4995 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 10 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 2 32 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 33 1 0\n 5 6 2 0\n 5 34 1 0\n 6 7 1 0\n 6 35 1 0\n 7 8 2 0\n 7 36 1 0\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 10 37 1 0\n 10 38 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 39 1 0\n 13 40 1 0\n 14 15 1 0\n 15 16 2 0\n 15 19 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 41 1 0\n 22 23 2 0\n 22 28 1 0\n 23 24 1 0\n 23 26 1 0\n 24 25 2 0\n 24 42 1 0\n 25 43 1 0\n 26 27 1 0\n 27 28 1 0\n 27 44 1 0\n 27 45 1 0\nM END\n";
sdf = sdf + "> <title>\n2347202\n> <dipole moment>\n2.821525\n> <xLogP>\n9.254001\n> <Point Group>\nC1\n> <Moments of Inertia>\n207.2125558.3 1253.9091808.3 1337.8881848.3 \n> <thermodynamics dE, dH, S, dG, CP>\n271.3944408.3 271.9868478.3 168.0681308.3 221.8773358.3 91.2198338.3 \n\n$$$$\n2284993\n PCMODEL v9.1 1.00000 0.00000\n\n 36 37 0 0 0 0 1 V2000\n 5.3571 12.4469 8.5082 C 0 0 0 0 0 0 \n 5.3776 11.8692 7.2082 O 0 0 0 0 0 0 \n 5.8811 10.6071 7.0785 C 0 0 0 0 0 0 \n 5.8831 10.0373 5.8028 C 0 0 0 0 0 0 \n 6.3860 8.7564 5.5467 C 0 0 0 0 0 0 \n 6.9083 7.9948 6.6004 C 0 0 0 0 0 0 \n 6.9108 8.5489 7.8874 C 0 0 0 0 0 0 \n 6.4038 9.8413 8.1219 C 0 0 0 0 0 0 \n 7.4287 6.6264 6.2689 C 0 0 0 0 0 0 \n 7.3483 6.2699 5.0992 O 0 0 0 0 0 0 \n 7.9571 5.8733 7.3037 N 0 0 0 0 0 0 \n 8.4980 4.5685 7.2201 C 0 0 0 0 0 0 \n 8.9762 3.9984 8.4043 C 0 0 0 0 0 0 \n 9.5276 2.7110 8.4044 C 0 0 0 0 0 0 \n 9.6142 1.9639 7.2216 C 0 0 0 0 0 0 \n 9.1352 2.5357 6.0418 C 0 0 0 0 0 0 \n 8.5826 3.8256 6.0428 C 0 0 0 0 0 0 \n 10.1683 0.7150 7.3134 O 0 0 0 0 0 0 \n 10.2662 -0.0523 6.1207 C 0 0 0 0 0 0 \n 10.0958 2.0805 9.9134 Cl 0 0 0 0 0 0 \n 5.3475 10.7832 4.6870 N 0 3 0 0 0 0 \n 4.1201 10.7517 4.5267 O 0 0 0 0 0 0 \n 6.1644 11.3564 3.9540 O 0 5 0 0 0 0 \n 7.9751 6.2725 8.2284 H 0 0 0 0 0 0 \n 4.9154 13.4444 8.4238 H 0 0 0 0 0 0 \n 4.7317 11.8612 9.1899 H 0 0 0 0 0 0 \n 6.3718 12.5633 8.9026 H 0 0 0 0 0 0 \n 6.3666 8.3599 4.5322 H 0 0 0 0 0 0 \n 7.2975 8.0160 8.7494 H 0 0 0 0 0 0 \n 6.4363 10.2172 9.1411 H 0 0 0 0 0 0 \n 8.9269 4.5458 9.3415 H 0 0 0 0 0 0 \n 9.1725 2.0100 5.0927 H 0 0 0 0 0 0 \n 8.2273 4.2158 5.0936 H 0 0 0 0 0 0 \n 10.7297 -1.0099 6.3769 H 0 0 0 0 0 0 \n 9.2757 -0.2632 5.7045 H 0 0 0 0 0 0 \n 10.9092 0.4417 5.3848 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 21 1 0\n 5 6 2 0\n 5 28 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 29 1 0\n 8 30 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 24 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 31 1 0\n 14 15 2 0\n 14 20 1 0\n 15 16 1 0\n 15 18 1 0\n 16 17 2 0\n 16 32 1 0\n 17 33 1 0\n 18 19 1 0\n 19 34 1 0\n 19 35 1 0\n 19 36 1 0\n 21 22 2 0\n 21 23 1 0\nM END\n> <title>\n2284993\n> <MMFF94 energy>\n80.746038\n> <dipole moment>\n6.398174\n> <xLogP>\n1.457000\n";
sdf = sdf + "> <Point Group>\nC1\n> <Moments of Inertia>\n132.7701268.3 1098.3496098.3 1217.3527838.3 \n> <thermodynamics dE, dH, S, dG, CP>\n258.9915478.3 259.5839548.3 175.6088108.3 207.2261968.3 79.8520138.3 \n\n$$$$\n2082109\n PCMODEL v9.1 1.00000 0.00000\n\n 51 54 0 0 0 0 1 V2000\n 16.2821 8.6625 7.6773 C 0 0 0 0 0 0 \n 15.2085 9.0159 8.6790 C 0 0 0 0 0 0 \n 14.3939 8.0388 9.1203 C 0 0 0 0 0 0 \n 13.3042 8.2374 10.0898 C 0 0 0 0 0 0 \n 12.5945 7.3037 10.4432 O 0 0 0 0 0 0 \n 13.1471 9.5241 10.5587 O 0 0 0 0 0 0 \n 14.0050 10.5403 10.0892 C 0 0 0 0 0 0 \n 15.0182 10.2677 9.1571 C 0 0 0 0 0 0 \n 15.8023 11.3626 8.7624 C 0 0 0 0 0 0 \n 15.5738 12.6471 9.2776 C 0 0 0 0 0 0 \n 14.5591 12.8832 10.2061 C 0 0 0 0 0 0 \n 13.7666 11.8177 10.6158 C 0 0 0 0 0 0 \n 14.4565 14.1841 10.6117 O 0 0 0 0 0 0 \n 13.4853 14.5071 11.5968 C 0 0 0 0 0 0 \n 12.0480 14.5917 11.0970 C 0 0 0 0 0 0 \n 11.6756 14.4373 9.9413 O 0 0 0 0 0 0 \n 11.2167 14.8535 12.1508 O 0 0 0 0 0 0 \n 9.8279 14.6754 11.8379 C 0 0 0 0 0 0 \n 9.4998 13.1870 11.6308 C 0 0 0 0 0 0 \n 10.2696 12.3309 12.0860 O 0 0 0 0 0 0 \n 8.3652 12.8403 10.8901 N 0 0 0 0 0 0 \n 8.3930 11.5382 10.2179 C 0 0 0 0 0 0 \n 8.6938 11.7414 8.7400 C 0 0 0 0 0 0 \n 7.5833 12.5688 8.0992 C 0 0 0 0 0 0 \n 7.0782 13.6827 8.9857 C 0 0 0 0 0 0 \n 6.1757 14.6146 8.4499 C 0 0 0 0 0 0 \n 5.6328 15.6181 9.2509 C 0 0 0 0 0 0 \n 5.9641 15.6844 10.6010 C 0 0 0 0 0 0 \n 6.8574 14.7611 11.1467 C 0 0 0 0 0 0 \n 7.4481 13.7801 10.3402 C 0 0 0 0 0 0 \n 16.1417 9.2213 6.7453 H 0 0 0 0 0 0 \n 16.2725 7.5976 7.4180 H 0 0 0 0 0 0 \n 17.2764 8.8863 8.0792 H 0 0 0 0 0 0 \n 14.4914 7.0142 8.7775 H 0 0 0 0 0 0 \n 16.6098 11.2521 8.0421 H 0 0 0 0 0 0 \n 16.1975 13.4739 8.9441 H 0 0 0 0 0 0 \n 12.9532 11.9302 11.3251 H 0 0 0 0 0 0 \n 13.5499 13.8204 12.4491 H 0 0 0 0 0 0 \n 13.7457 15.5056 11.9661 H 0 0 0 0 0 0 \n 9.5720 15.2871 10.9678 H 0 0 0 0 0 0 \n 9.2672 15.0326 12.7060 H 0 0 0 0 0 0 \n 9.1494 10.8803 10.6577 H 0 0 0 0 0 0 \n 7.4188 11.0552 10.3645 H 0 0 0 0 0 0 \n 8.7871 10.7788 8.2256 H 0 0 0 0 0 0 \n 9.6523 12.2644 8.6275 H 0 0 0 0 0 0 \n 7.9440 12.9803 7.1492 H 0 0 0 0 0 0 \n 6.7352 11.9095 7.8741 H 0 0 0 0 0 0 \n 5.8850 14.5547 7.4030 H 0 0 0 0 0 0 \n 4.9340 16.3342 8.8254 H 0 0 0 0 0 0 \n 5.5156 16.4466 11.2332 H 0 0 0 0 0 0 \n 7.0539 14.7997 12.2141 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 3 2 0\n 2 8 1 0\n 3 4 1 0\n 3 34 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 9 35 1 0\n 10 11 1 0\n 10 36 1 0\n 11 12 2 0\n 11 13 1 0\n 12 37 1 0\n 13 14 1 0\n 14 15 1 0\n 14 38 1 0\n 14 39 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 40 1 0\n 18 41 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 21 30 1 0\n 22 23 1 0\n 22 42 1 0\n";
sdf = sdf + " 22 43 1 0\n 23 24 1 0\n 23 44 1 0\n 23 45 1 0\n 24 25 1 0\n 24 46 1 0\n 24 47 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 48 1 0\n 27 28 2 0\n 27 49 1 0\n 28 29 1 0\n 28 50 1 0\n 29 30 2 0\n 29 51 1 0\nM END\n> <title>\n2082109\n> <dipole moment>\n3.961376\n> <xLogP>\n5.599000\n> <Point Group>\nC1\n> <Moments of Inertia>\n315.5772718.3 1006.1481938.3 1156.1936048.3 \n> <thermodynamics dE, dH, S, dG, CP>\n346.9020698.3 347.4945078.3 179.0203408.3 294.1195988.3 100.5157178.3 \n\n$$$$\n998583\n PCMODEL v9.1 1.00000 0.00000\n\n 34 36 0 0 0 0 1 V2000\n 12.4959 9.6325 11.6761 C 0 0 0 0 0 0 \n 11.7305 9.6934 10.5109 C 0 0 0 0 0 0 \n 11.1383 8.5315 10.0096 C 0 0 0 0 0 0 \n 11.3313 7.3050 10.6444 C 0 0 0 0 0 0 \n 12.0949 7.2536 11.8083 C 0 0 0 0 0 0 \n 12.6771 8.4110 12.3272 C 0 0 0 0 0 0 \n 12.3323 5.7492 12.6109 Cl 0 0 0 0 0 0 \n 10.4048 8.5808 8.8133 N 0 0 0 0 0 0 \n 9.1274 9.1092 8.7070 C 0 0 0 0 0 0 \n 8.8076 9.6372 7.6391 O 0 0 0 0 0 0 \n 8.1763 9.0369 9.8333 C 0 0 0 0 0 0 \n 8.3552 8.2787 10.9411 N 0 0 0 0 0 0 \n 7.2612 8.5250 11.6421 N 0 0 0 0 0 0 \n 7.1225 7.9133 12.8682 C 0 0 0 0 0 0 \n 5.9326 8.2711 13.5297 C 0 0 0 0 0 0 \n 5.0252 9.1665 12.9088 C 0 0 0 0 0 0 \n 5.2019 9.7482 11.6725 N 0 0 0 0 0 0 \n 6.3601 9.3815 11.0890 C 0 0 0 0 0 0 \n 6.9157 9.7328 9.8871 C 0 0 0 0 0 0 \n 3.7605 9.5327 13.6715 C 0 0 0 0 0 0 \n 3.0508 8.4317 14.0549 F 0 0 0 0 0 0 \n 4.0335 10.2086 14.8250 F 0 0 0 0 0 0 \n 8.1577 7.0058 13.4149 C 0 0 0 0 0 0 \n 9.3283 7.6351 13.7042 F 0 0 0 0 0 0 \n 8.4580 5.9553 12.6046 F 0 0 0 0 0 0 \n 10.9447 8.8416 7.9965 H 0 0 0 0 0 0 \n 12.9501 10.5346 12.0780 H 0 0 0 0 0 0 \n 11.5961 10.6477 10.0086 H 0 0 0 0 0 0 \n 10.8714 6.4040 10.2493 H 0 0 0 0 0 0 \n 13.2697 8.3666 13.2370 H 0 0 0 0 0 0 \n 5.7014 7.8712 14.5152 H 0 0 0 0 0 0 \n 6.5026 10.3962 9.1411 H 0 0 0 0 0 0 \n 3.1046 10.1592 13.0600 H 0 0 0 0 0 0 \n 7.8037 6.5702 14.3544 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 27 1 0\n 2 3 1 0\n 2 28 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 29 1 0\n 5 6 2 0\n 5 7 1 0\n 6 30 1 0\n 8 9 1 0\n 8 26 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 2 0\n 11 19 1 0\n 12 13 1 0\n 13 14 1 0\n 13 18 1 0\n 14 15 2 0\n 14 23 1 0\n 15 16 1 0\n 15 31 1 0\n 16 17 2 0\n 16 20 1 0\n 17 18 1 0\n 18 19 2 0\n 19 32 1 0\n";
sdf = sdf + " 20 21 1 0\n 20 22 1 0\n 20 33 1 0\n 23 24 1 0\n 23 25 1 0\n 23 34 1 0\nM END\n> <title>\n998583\n> <dipole moment>\n2.818507\n> <xLogP>\n5.442000\n> <Point Group>\nC1\n> <Moments of Inertia>\n257.5203258.3 655.2720348.3 813.4227298.3 \n> <thermodynamics dE, dH, S, dG, CP>\n258.3370678.3 258.9294748.3 161.7461858.3 210.7048498.3 79.4213878.3 \n\n$$$$\n107454\n PCMODEL v9.1 1.00000 0.00000\n\n 49 51 0 0 0 0 1 V2000\n 13.2989 4.7145 8.4404 C 0 0 0 0 0 0 \n 11.9830 4.9115 7.9385 O 0 0 0 0 0 0 \n 11.3330 6.0462 8.3389 C 0 0 0 0 0 0 \n 11.8528 7.0401 9.1679 C 0 0 0 0 0 0 \n 11.0746 8.1543 9.5034 C 0 0 0 0 0 0 \n 9.7700 8.2905 9.0114 C 0 0 0 0 0 0 \n 9.2513 7.2870 8.1856 C 0 0 0 0 0 0 \n 10.0314 6.1774 7.8498 C 0 0 0 0 0 0 \n 8.9464 9.4760 9.3983 C 0 0 0 0 0 0 \n 8.4234 10.3248 8.4791 C 0 0 0 0 0 0 \n 8.5718 10.3165 7.0131 C 0 0 0 0 0 0 \n 9.8344 10.3354 6.4079 C 0 0 0 0 0 0 \n 9.9530 10.3294 5.0151 C 0 0 0 0 0 0 \n 8.8048 10.3172 4.2207 C 0 0 0 0 0 0 \n 7.5407 10.3119 4.8159 C 0 0 0 0 0 0 \n 7.4259 10.3198 6.2089 C 0 0 0 0 0 0 \n 8.9160 10.2907 2.7440 C 0 0 0 0 0 0 \n 9.8445 10.9233 2.0998 N 0 0 0 0 0 0 \n 8.0282 9.5710 2.0020 N 0 0 0 0 0 0 \n 8.6849 9.7063 10.8506 C 0 0 0 0 0 0 \n 8.9708 10.9396 11.4485 C 0 0 0 0 0 0 \n 8.7374 11.1344 12.8131 C 0 0 0 0 0 0 \n 8.2200 10.1052 13.6027 C 0 0 0 0 0 0 \n 7.9364 8.8735 13.0142 C 0 0 0 0 0 0 \n 8.1693 8.6758 11.6478 C 0 0 0 0 0 0 \n 8.0422 10.4269 14.9199 O 0 0 0 0 0 0 \n 7.5230 9.4064 15.7638 C 0 0 0 0 0 0 \n 10.4309 11.4676 2.7390 H 0 0 0 0 0 0 \n 7.7193 8.6969 2.4106 H 0 0 0 0 0 0 \n 8.3616 9.4608 1.0489 H 0 0 0 0 0 0 \n 13.6677 3.7623 8.0471 H 0 0 0 0 0 0 \n 13.9751 5.5027 8.0932 H 0 0 0 0 0 0 \n 13.2991 4.6451 9.5334 H 0 0 0 0 0 0 \n 12.8572 6.9817 9.5729 H 0 0 0 0 0 0 \n 11.4963 8.9175 10.1540 H 0 0 0 0 0 0 \n 8.2381 7.3597 7.7985 H 0 0 0 0 0 0 \n 9.6187 5.4068 7.2034 H 0 0 0 0 0 0 \n 7.7896 11.1401 8.8265 H 0 0 0 0 0 0 \n 10.7363 10.3436 7.0161 H 0 0 0 0 0 0 \n 10.9428 10.3070 4.5674 H 0 0 0 0 0 0 \n 6.6426 10.3197 4.2033 H 0 0 0 0 0 0 \n 6.4361 10.3200 6.6603 H 0 0 0 0 0 0 \n 9.3872 11.7556 10.8626 H 0 0 0 0 0 0 \n 8.9644 12.0968 13.2654 H 0 0 0 0 0 0 \n 7.5350 8.0434 13.5854 H 0 0 0 0 0 0 \n 7.9416 7.7058 11.2105 H 0 0 0 0 0 0 \n 6.5181 9.1071 15.4478 H 0 0 0 0 0 0 \n 7.4456 9.8156 16.7757 H 0 0 0 0 0 0 \n 8.1985 8.5454 15.8035 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 34 1 0\n 5 6 2 0\n 5 35 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 36 1 0\n 8 37 1 0\n 9 10 2 0\n 9 20 1 0\n 10 11 1 0\n 10 38 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 39 1 0\n 13 14 2 0\n 13 40 1 0\n";
sdf = sdf + " 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 15 41 1 0\n 16 42 1 0\n 17 18 2 0\n 17 19 1 0\n 18 28 1 0\n 19 29 1 0\n 19 30 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 43 1 0\n 22 23 2 0\n 22 44 1 0\n 23 24 1 0\n 23 26 1 0\n 24 25 2 0\n 24 45 1 0\n 25 46 1 0\n 26 27 1 0\n 27 47 1 0\n 27 48 1 0\n 27 49 1 0\nM END\n> <title>\n107454\n> <MMFF energy>\n41.658865\n> <dipole moment>\n4.962191\n> <xLogP>\n9.843000\n> <Point Group>\nC1\n> <Moments of Inertia>\n352.0816658.3 883.2139288.3 1152.5893558.3 \n> <thermodynamics dE, dH, S, dG, CP>\n305.0217298.3 305.6141668.3 173.3578038.3 253.9275368.3 95.6552438.3 \n\n$$$$\n877381\n PCMODEL v9.1 1.00000 0.00000\n\n 51 53 0 0 0 0 1 V2000\n 12.1694 5.5832 8.0220 C 0 0 0 0 0 0 \n 11.2129 6.6344 7.4538 C 0 0 0 0 0 0 \n 11.1187 6.5021 5.9340 C 0 0 0 0 0 0 \n 9.8461 6.5083 8.0720 C 0 0 0 0 0 0 \n 9.2662 5.3663 8.3909 N 0 0 0 0 0 0 \n 8.0352 5.6891 8.8967 C 0 0 0 0 0 0 \n 7.0216 4.8494 9.3806 C 0 0 0 0 0 0 \n 5.8368 5.4258 9.8532 C 0 0 0 0 0 0 \n 5.6648 6.8109 9.8428 C 0 0 0 0 0 0 \n 6.6660 7.6638 9.3635 C 0 0 0 0 0 0 \n 7.8438 7.0653 8.8967 C 0 0 0 0 0 0 \n 9.0154 7.5694 8.3741 N 0 0 0 0 0 0 \n 9.2944 8.9867 8.1972 C 0 0 0 0 0 0 \n 9.7833 9.6386 9.4980 C 0 0 0 0 0 0 \n 9.8445 11.1634 9.3520 C 0 0 0 0 0 0 \n 8.5349 11.6721 9.1022 O 0 0 0 0 0 0 \n 8.4724 13.1026 9.0762 C 0 0 0 0 0 0 \n 7.0043 13.4910 9.2782 C 0 0 0 0 0 0 \n 6.7919 14.9966 9.1700 C 0 0 0 0 0 0 \n 7.3199 15.5409 7.8465 C 0 0 0 0 0 0 \n 8.7795 15.1572 7.6237 C 0 0 0 0 0 0 \n 8.9955 13.6512 7.7440 C 0 0 0 0 0 0 \n 11.0917 9.1663 9.8394 O 0 0 0 0 0 0 \n 10.9868 8.2617 10.1909 H 0 0 0 0 0 0 \n 12.2472 5.6735 9.1114 H 0 0 0 0 0 0 \n 11.8342 4.5645 7.7956 H 0 0 0 0 0 0 \n 13.1734 5.7063 7.6019 H 0 0 0 0 0 0 \n 11.6427 7.6136 7.6887 H 0 0 0 0 0 0 \n 10.7281 5.5211 5.6402 H 0 0 0 0 0 0 \n 12.1039 6.6261 5.4719 H 0 0 0 0 0 0 \n 10.4526 7.2632 5.5128 H 0 0 0 0 0 0 \n 7.1643 3.7748 9.3831 H 0 0 0 0 0 0 \n 5.0438 4.7847 10.2304 H 0 0 0 0 0 0 \n 4.7345 7.2368 10.2131 H 0 0 0 0 0 0 \n 6.5241 8.7396 9.3578 H 0 0 0 0 0 0 \n 10.0359 9.0897 7.3991 H 0 0 0 0 0 0 \n 8.3675 9.4464 7.8365 H 0 0 0 0 0 0 \n 9.1078 9.3924 10.3261 H 0 0 0 0 0 0 \n 10.2467 11.5996 10.2746 H 0 0 0 0 0 0 \n 10.5241 11.4319 8.5356 H 0 0 0 0 0 0 \n 9.0590 13.5117 9.9092 H 0 0 0 0 0 0 \n 6.3792 12.9726 8.5391 H 0 0 0 0 0 0 \n 6.6611 13.1346 10.2571 H 0 0 0 0 0 0 \n 7.3015 15.4984 10.0017 H 0 0 0 0 0 0 \n 5.7246 15.2266 9.2636 H 0 0 0 0 0 0 \n 6.7105 15.1502 7.0224 H 0 0 0 0 0 0 \n 7.2184 16.6319 7.8294 H 0 0 0 0 0 0 \n 9.4082 15.6740 8.3593 H 0 0 0 0 0 0 \n 9.1021 15.4974 6.6333 H 0 0 0 0 0 0 \n 10.0634 13.4327 7.6343 H 0 0 0 0 0 0 \n 8.4989 13.1338 6.9130 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n";
sdf = sdf + " 1 27 1 0\n 2 3 1 0\n 2 4 1 0\n 2 28 1 0\n 3 29 1 0\n 3 30 1 0\n 3 31 1 0\n 4 5 2 0\n 4 12 1 0\n 5 6 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 32 1 0\n 8 9 2 0\n 8 33 1 0\n 9 10 1 0\n 9 34 1 0\n 10 11 2 0\n 10 35 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 36 1 0\n 13 37 1 0\n 14 15 1 0\n 14 23 1 0\n 14 38 1 0\n 15 16 1 0\n 15 39 1 0\n 15 40 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 17 41 1 0\n 18 19 1 0\n 18 42 1 0\n 18 43 1 0\n 19 20 1 0\n 19 44 1 0\n 19 45 1 0\n 20 21 1 0\n 20 46 1 0\n 20 47 1 0\n 21 22 1 0\n 21 48 1 0\n 21 49 1 0\n 22 50 1 0\n 22 51 1 0\n 23 24 1 0\nM END\n> <title>\n877381\n> <dipole moment>\n5.183636\n> <xLogP>\n7.805000\n> <Point Group>\nC1\n> <Moments of Inertia>\n210.2606058.3 693.2398688.3 832.7142948.3 \n> <thermodynamics dE, dH, S, dG, CP>\n337.4155278.3 338.0079658.3 160.9098828.3 290.0326848.3 88.4175648.3 \n\n$$$$\n1309385\n PCMODEL v9.1 1.00000 0.00000\n\n 37 39 0 0 0 0 1 V2000\n 5.8673 10.8358 7.1811 C 0 0 0 0 0 0 \n 6.6329 11.5863 6.2474 O 0 0 0 0 0 0 \n 7.8601 11.0924 5.8981 C 0 0 0 0 0 0 \n 8.5075 11.8166 4.8951 C 0 0 0 0 0 0 \n 9.7645 11.4276 4.4408 C 0 0 0 0 0 0 \n 10.3830 10.3089 4.9960 C 0 0 0 0 0 0 \n 9.7505 9.5729 6.0093 C 0 0 0 0 0 0 \n 8.4845 9.9717 6.4563 C 0 0 0 0 0 0 \n 10.4813 8.3971 6.5605 C 0 0 0 0 0 0 \n 11.5726 8.0882 6.0785 O 0 0 0 0 0 0 \n 9.8927 7.5521 7.6629 C 0 0 0 0 0 0 \n 9.3641 6.2073 7.1421 C 0 0 0 0 0 0 \n 7.9197 5.9731 7.5231 C 0 0 0 0 0 0 \n 7.8422 4.9516 8.4717 C 0 0 0 0 0 0 \n 6.6457 4.5200 9.0054 C 0 0 0 0 0 0 \n 5.4789 5.1429 8.5541 C 0 0 0 0 0 0 \n 5.5429 6.1568 7.5814 C 0 0 0 0 0 0 \n 6.7654 6.5787 7.0512 C 0 0 0 0 0 0 \n 3.9409 6.9589 6.9733 Br 0 0 0 0 0 0 \n 9.1038 4.4443 8.7351 N 0 0 0 0 0 0 \n 10.0640 5.0463 7.9301 C 0 0 0 0 0 0 \n 11.2355 4.7121 7.8552 O 0 0 0 0 0 0 \n 9.4864 6.0448 5.7405 O 0 0 0 0 0 0 \n 9.3039 3.6216 9.2851 H 0 0 0 0 0 0 \n 10.4477 6.0205 5.5518 H 0 0 0 0 0 0 \n 4.9054 11.3411 7.3095 H 0 0 0 0 0 0 \n 5.6671 9.8282 6.8045 H 0 0 0 0 0 0 \n 6.3598 10.8030 8.1583 H 0 0 0 0 0 0 \n 8.0244 12.6902 4.4629 H 0 0 0 0 0 0 \n 10.2612 11.9936 3.6568 H 0 0 0 0 0 0 \n 11.3669 10.0162 4.6316 H 0 0 0 0 0 0 \n";
sdf = sdf + " 7.9796 9.4219 7.2373 H 0 0 0 0 0 0 \n 9.1572 8.0996 8.2573 H 0 0 0 0 0 0 \n 10.7126 7.3914 8.3778 H 0 0 0 0 0 0 \n 6.6014 3.7215 9.7376 H 0 0 0 0 0 0 \n 4.5173 4.8240 8.9505 H 0 0 0 0 0 0 \n 6.8131 7.3341 6.2735 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 29 1 0\n 5 6 2 0\n 5 30 1 0\n 6 7 1 0\n 6 31 1 0\n 7 8 2 0\n 7 9 1 0\n 8 32 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 33 1 0\n 11 34 1 0\n 12 13 1 0\n 12 21 1 0\n 12 23 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 20 1 0\n 15 16 2 0\n 15 35 1 0\n 16 17 1 0\n 16 36 1 0\n 17 18 2 0\n 17 19 1 0\n 18 37 1 0\n 20 21 1 0\n 20 24 1 0\n 21 22 2 0\n 23 25 1 0\nM END\n> <title>\n1309385\n> <MMFF energy>\n69.065669\n> <dipole moment>\n6.129611\n> <xLogP>\n3.780000\n> <Point Group>\nC1\n> <Moments of Inertia>\n373.3731388.3 461.6966868.3 785.0207528.3 \n> <thermodynamics dE, dH, S, dG, CP>\n255.8831338.3 256.4755558.3 159.3121348.3 208.9766398.3 79.1564718.3 \n\n$$$$\n154424\n PCMODEL v9.1 1.00000 0.00000\n\n 36 40 0 0 0 0 1 V2000\n 3.3241 5.9129 4.9964 C 0 0 0 0 0 0 \n 4.5974 5.0577 5.0488 C 0 0 0 0 0 0 \n 5.8140 5.7468 5.6584 C 0 0 0 0 0 0 \n 5.8909 7.1594 5.5915 C 0 0 0 0 0 0 \n 4.7881 7.8926 4.9333 C 0 0 0 0 0 0 \n 3.5991 7.3407 4.6590 C 0 0 0 0 0 0 \n 7.0183 7.7918 6.1373 C 0 0 0 0 0 0 \n 8.0744 7.0804 6.7257 C 0 0 0 0 0 0 \n 9.2723 7.7317 7.3162 C 0 0 0 0 0 0 \n 10.2703 7.0173 7.8568 C 0 0 0 0 0 0 \n 10.2279 5.5516 7.8876 C 0 0 0 0 0 0 \n 11.2777 4.8182 8.4491 C 0 0 0 0 0 0 \n 11.2205 3.4286 8.4621 C 0 0 0 0 0 0 \n 10.1176 2.7739 7.9150 C 0 0 0 0 0 0 \n 9.0553 3.5000 7.3499 C 0 0 0 0 0 0 \n 9.0947 4.9103 7.3298 C 0 0 0 0 0 0 \n 8.0195 5.6605 6.7584 C 0 0 0 0 0 0 \n 6.8911 4.9871 6.2133 C 0 0 0 0 0 0 \n 6.9011 3.5756 6.2419 C 0 0 0 0 0 0 \n 7.9548 2.8472 6.7989 C 0 0 0 0 0 0 \n 7.0880 9.2344 6.1073 N 0 3 0 0 0 0 \n 6.6239 9.8424 7.0810 O 0 0 0 0 0 0 \n 7.6092 9.7530 5.1106 O 0 5 0 0 0 0 \n 2.8098 5.8816 5.9651 H 0 0 0 0 0 0 \n 2.6381 5.4821 4.2582 H 0 0 0 0 0 0 \n 4.3373 4.1558 5.6125 H 0 0 0 0 0 0 \n 4.8690 4.7480 4.0312 H 0 0 0 0 0 0 \n 4.9403 8.9372 4.6703 H 0 0 0 0 0 0 \n 2.8087 7.9306 4.2039 H 0 0 0 0 0 0 \n 9.3475 8.8155 7.3139 H 0 0 0 0 0 0 \n 11.1362 7.5149 8.2824 H 0 0 0 0 0 0 \n 12.1414 5.3215 8.8758 H 0 0 0 0 0 0 \n 12.0347 2.8540 8.8962 H 0 0 0 0 0 0 \n 10.0930 1.6862 7.9328 H 0 0 0 0 0 0 \n";
sdf = sdf + " 6.0825 2.9986 5.8191 H 0 0 0 0 0 0 \n 7.9015 1.7604 6.7935 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 24 1 0\n 1 25 1 0\n 2 3 1 0\n 2 26 1 0\n 2 27 1 0\n 3 4 2 0\n 3 18 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 28 1 0\n 6 29 1 0\n 7 8 2 0\n 7 21 1 0\n 8 9 1 0\n 8 17 1 0\n 9 10 2 0\n 9 30 1 0\n 10 11 1 0\n 10 31 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 32 1 0\n 13 14 2 0\n 13 33 1 0\n 14 15 1 0\n 14 34 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 19 35 1 0\n 20 36 1 0\n 21 22 2 0\n 21 23 1 0\nM END\n> <title>\n154424\n> <MMFF94 energy>\n101.178464\n> <dipole moment>\n5.282737\n> <xLogP>\n3.525000\n> <Point Group>\nC1\n> <Moments of Inertia>\n180.5069588.3 382.4533698.3 547.5651868.3 \n> <thermodynamics dE, dH, S, dG, CP>\n285.5449528.3 286.1373908.3 128.1351018.3 247.9338998.3 68.6996388.3 \n\n$$$$\n352719\n PCMODEL v9.1 1.00000 0.00000\n\n 27 27 0 0 0 0 1 V2000\n 5.5138 1.8876 6.0573 C 0 0 0 0 0 0 \n 5.0077 3.2398 6.4794 C 0 0 0 0 0 0 \n 5.2537 4.3556 5.6583 C 0 0 0 0 0 0 \n 4.7912 5.6243 6.0160 C 0 0 0 0 0 0 \n 4.0856 5.7823 7.2141 C 0 0 0 0 0 0 \n 3.8321 4.6862 8.0390 C 0 0 0 0 0 0 \n 4.2902 3.4208 7.6713 C 0 0 0 0 0 0 \n 3.9499 2.0995 8.7304 Cl 0 0 0 0 0 0 \n 3.4435 7.4824 7.7658 Br 0 0 0 0 0 0 \n 5.0169 6.7434 5.2613 O 0 0 0 0 0 0 \n 5.4877 6.7954 3.7191 P 0 0 0 0 0 0 \n 4.3566 5.9066 2.4179 S 0 0 0 0 0 0 \n 7.0254 6.2843 3.7772 O 0 0 0 0 0 0 \n 7.9204 6.8829 4.6946 C 0 0 0 0 0 0 \n 5.6759 8.3918 3.5094 O 0 0 0 0 0 0 \n 6.1473 8.8584 2.2601 C 0 0 0 0 0 0 \n 6.1944 1.4818 6.8126 H 0 0 0 0 0 0 \n 6.0685 1.9422 5.1145 H 0 0 0 0 0 0 \n 4.6771 1.1980 5.9069 H 0 0 0 0 0 0 \n 5.8170 4.2044 4.7411 H 0 0 0 0 0 0 \n 3.2788 4.8137 8.9659 H 0 0 0 0 0 0 \n 8.9094 6.4405 4.5500 H 0 0 0 0 0 0 \n 7.6031 6.6924 5.7224 H 0 0 0 0 0 0 \n 7.9933 7.9590 4.5207 H 0 0 0 0 0 0 \n 6.5506 9.8653 2.3954 H 0 0 0 0 0 0 \n 5.3214 8.9055 1.5459 H 0 0 0 0 0 0 \n 6.9405 8.2133 1.8724 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 17 1 0\n 1 18 1 0\n 1 19 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 20 1 0\n 4 5 2 0\n 4 10 1 0\n";
sdf = sdf + " 5 6 1 0\n 5 9 1 0\n 6 7 2 0\n 6 21 1 0\n 7 8 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 11 15 1 0\n 13 14 1 0\n 14 22 1 0\n 14 23 1 0\n 14 24 1 0\n 15 16 1 0\n 16 25 1 0\n 16 26 1 0\n 16 27 1 0\nM END\n> <title>\n352719\n> <dipole moment>\n5.170964\n> <xLogP>\n1.416000\n> <Point Group>\nC1\n> <Moments of Inertia>\n211.3878028.3 420.3560498.3 554.2375498.3 \n> <thermodynamics dE, dH, S, dG, CP>\n96.4032828.3 96.9957058.3 142.5691228.3 54.4887168.3 64.6587308.3 \n\n$$$$\n1078330\n PCMODEL v9.1 1.00000 0.00000\n\n 46 49 0 0 0 0 1 V2000\n 4.8429 12.1612 10.9672 C 0 0 0 0 0 0 \n 4.8267 11.8266 9.5853 O 0 0 0 0 0 0 \n 6.0165 11.4477 9.0274 C 0 0 0 0 0 0 \n 7.2437 11.3685 9.6859 C 0 0 0 0 0 0 \n 8.3896 10.9613 8.9921 C 0 0 0 0 0 0 \n 8.3185 10.6289 7.6348 C 0 0 0 0 0 0 \n 7.0877 10.7097 6.9761 C 0 0 0 0 0 0 \n 5.9464 11.1178 7.6716 C 0 0 0 0 0 0 \n 9.5120 10.2018 6.9237 C 0 0 0 0 0 0 \n 9.9681 10.9691 5.8699 C 0 0 0 0 0 0 \n 11.3927 10.3257 5.1730 S 0 0 0 0 0 0 \n 11.4198 9.0252 6.2770 C 0 0 0 0 0 0 \n 10.3589 9.0716 7.1576 C 0 0 0 0 0 0 \n 10.2578 8.0122 8.1451 C 0 0 0 0 0 0 \n 9.3632 7.9630 8.9855 O 0 0 0 0 0 0 \n 11.2690 7.0577 8.0598 N 0 0 0 0 0 0 \n 12.2918 7.1638 7.1346 C 0 0 0 0 0 0 \n 12.4042 8.0926 6.2404 N 0 0 0 0 0 0 \n 11.2803 5.9705 9.0269 C 0 0 0 0 0 0 \n 12.0775 6.4367 10.2459 C 0 0 0 0 0 0 \n 13.3030 6.5575 10.1324 O 0 0 0 0 0 0 \n 11.4202 6.8080 11.4059 N 0 0 0 0 0 0 \n 10.0211 6.5127 11.7468 C 0 0 0 0 0 0 \n 9.3982 7.6478 12.5670 C 0 0 0 0 0 0 \n 10.1881 7.9335 13.7310 O 0 0 0 0 0 0 \n 11.5091 8.3441 13.3484 C 0 0 0 0 0 0 \n 12.2220 7.2454 12.5547 C 0 0 0 0 0 0 \n 3.8238 12.4352 11.2568 H 0 0 0 0 0 0 \n 5.1434 11.3034 11.5779 H 0 0 0 0 0 0 \n 5.4867 13.0266 11.1561 H 0 0 0 0 0 0 \n 7.3467 11.6123 10.7378 H 0 0 0 0 0 0 \n 9.3363 10.9015 9.5242 H 0 0 0 0 0 0 \n 7.0019 10.4486 5.9241 H 0 0 0 0 0 0 \n 4.9924 11.1748 7.1528 H 0 0 0 0 0 0 \n 9.5460 11.8826 5.4719 H 0 0 0 0 0 0 \n 13.0499 6.3657 7.1954 H 0 0 0 0 0 0 \n 11.8039 5.1043 8.6048 H 0 0 0 0 0 0 \n 10.2672 5.6454 9.2550 H 0 0 0 0 0 0 \n 9.4059 6.3190 10.8713 H 0 0 0 0 0 0 \n 10.0433 5.5933 12.3442 H 0 0 0 0 0 0 \n 8.3985 7.3585 12.9056 H 0 0 0 0 0 0 \n 9.2997 8.5613 11.9685 H 0 0 0 0 0 0 \n 11.4382 9.2690 12.7635 H 0 0 0 0 0 0 \n 12.0679 8.5678 14.2625 H 0 0 0 0 0 0 \n 13.2087 7.5989 12.2402 H 0 0 0 0 0 0 \n 12.3647 6.3605 13.1864 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 31 1 0\n 5 6 2 0\n 5 32 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 33 1 0\n 8 34 1 0\n 9 10 2 0\n 9 13 1 0\n";
sdf = sdf + " 10 11 1 0\n 10 35 1 0\n 11 12 1 0\n 12 13 2 0\n 12 18 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 36 1 0\n 19 20 1 0\n 19 37 1 0\n 19 38 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 1 0\n 23 39 1 0\n 23 40 1 0\n 24 25 1 0\n 24 41 1 0\n 24 42 1 0\n 25 26 1 0\n 26 27 1 0\n 26 43 1 0\n 26 44 1 0\n 27 45 1 0\n 27 46 1 0\nM END\n> <title>\n1078330\n> <dipole moment>\n4.323651\n> <xLogP>\n2.871000\n> <Point Group>\nC1\n> <Moments of Inertia>\n437.7289438.3 591.3682258.3 948.4354868.3 \n> <thermodynamics dE, dH, S, dG, CP>\n269.8636478.3 270.4560858.3 169.1228948.3 220.0320898.3 90.7406698.3 \n\n$$$$\n570962\n PCMODEL v9.1 1.00000 0.00000\n\n 28 29 0 0 0 0 1 V2000\n 3.5717 5.7916 3.8807 C 0 0 0 0 0 0 \n 4.4788 6.5415 2.9685 C 0 0 0 0 0 0 \n 5.7273 6.5832 3.4479 C 0 0 0 0 0 0 \n 5.8367 5.8827 4.7690 C 0 0 0 0 0 0 \n 4.4799 5.3354 4.9175 N 0 0 0 0 0 0 \n 4.0631 4.3679 5.8094 C 0 0 0 0 0 0 \n 2.8947 4.0039 5.9046 O 0 0 0 0 0 0 \n 5.0601 3.7660 6.7151 C 0 0 0 0 0 0 \n 4.9905 4.0455 8.0821 C 0 0 0 0 0 0 \n 5.9182 3.4690 8.9492 C 0 0 0 0 0 0 \n 6.8973 2.6069 8.4511 C 0 0 0 0 0 0 \n 6.9471 2.3100 7.0875 C 0 0 0 0 0 0 \n 6.0224 2.8836 6.2151 C 0 0 0 0 0 0 \n 6.2278 6.9201 5.8498 C 0 0 0 0 0 0 \n 7.3502 7.4142 5.9343 O 0 0 0 0 0 0 \n 5.2313 7.3275 6.6947 N 0 0 0 0 0 0 \n 4.2665 7.1059 6.4827 H 0 0 0 0 0 0 \n 5.4348 8.0909 7.3249 H 0 0 0 0 0 0 \n 3.1042 4.9353 3.3852 H 0 0 0 0 0 0 \n 2.8057 6.4351 4.3230 H 0 0 0 0 0 0 \n 4.1550 6.9860 2.0384 H 0 0 0 0 0 0 \n 6.5648 7.0714 2.9687 H 0 0 0 0 0 0 \n 6.5775 5.0810 4.7426 H 0 0 0 0 0 0 \n 4.2185 4.7053 8.4693 H 0 0 0 0 0 0 \n 5.8755 3.6853 10.0139 H 0 0 0 0 0 0 \n 7.6174 2.1561 9.1303 H 0 0 0 0 0 0 \n 7.7022 1.6253 6.7089 H 0 0 0 0 0 0 \n 6.0475 2.6355 5.1574 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 5 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 2 0\n 2 21 1 0\n 3 4 1 0\n 3 22 1 0\n 4 5 1 0\n 4 14 1 0\n 4 23 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 24 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 11 26 1 0\n";
sdf = sdf + " 12 13 2 0\n 12 27 1 0\n 13 28 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 18 1 0\nM END\n> <title>\n570962\n> <dipole moment>\n0.650242\n> <xLogP>\n1.446000\n> <Point Group>\nC1\n> <Moments of Inertia>\n98.6114128.3 196.3462988.3 232.3943798.3 \n> <thermodynamics dE, dH, S, dG, CP>\n183.0570538.3 183.6494758.3 120.5416348.3 147.7099918.3 55.8163608.3 \n\n$$$$\n2030516\n PCMODEL v9.1 1.00000 0.00000\n\n 53 58 0 0 0 0 1 V2000\n 15.0666 9.0454 11.3283 C 0 0 0 0 0 0 \n 13.7168 9.5450 11.5253 N 0 0 0 0 0 0 \n 12.7431 8.5012 11.8353 C 0 0 0 0 0 0 \n 11.4659 9.2771 12.1863 C 0 0 0 0 0 0 \n 11.9536 10.6772 12.6786 C 0 0 0 0 0 0 \n 13.5161 10.6152 12.5412 C 0 0 0 0 0 0 \n 14.3205 10.3954 13.8283 C 0 0 0 0 0 0 \n 14.2504 9.4019 14.7963 C 0 0 0 0 0 0 \n 15.1242 9.4624 15.8879 C 0 0 0 0 0 0 \n 16.0552 10.5061 16.0086 C 0 0 0 0 0 0 \n 16.1245 11.5081 15.0418 C 0 0 0 0 0 0 \n 15.2516 11.4261 13.9758 C 0 0 0 0 0 0 \n 15.1572 12.3222 12.9286 N 0 0 0 0 0 0 \n 14.1691 11.9590 12.0236 C 0 0 0 0 0 0 \n 13.9046 12.6131 11.0280 O 0 0 0 0 0 0 \n 11.3473 11.7609 11.7709 C 0 0 0 0 0 0 \n 11.1453 11.6135 10.5685 O 0 0 0 0 0 0 \n 11.1107 12.9439 12.4560 N 0 0 0 0 0 0 \n 11.1789 12.8988 13.8246 C 0 0 0 0 0 0 \n 11.0814 14.1599 14.9125 S 0 0 0 0 0 0 \n 11.4073 11.2473 14.3568 S 0 0 0 0 0 0 \n 10.7272 14.1257 11.6878 C 0 0 0 0 0 0 \n 9.2534 14.3341 11.7650 C 0 0 0 0 0 0 \n 8.4658 15.3592 12.2499 C 0 0 0 0 0 0 \n 7.1219 14.9634 12.0443 C 0 0 0 0 0 0 \n 7.1742 13.7281 11.4439 C 0 0 0 0 0 0 \n 8.4621 13.3400 11.2685 O 0 0 0 0 0 0 \n 10.4241 8.5864 13.0324 C 0 0 0 0 0 0 \n 10.6787 7.4925 13.8555 C 0 0 0 0 0 0 \n 9.6358 6.9462 14.6037 C 0 0 0 0 0 0 \n 8.3658 7.4984 14.5167 C 0 0 0 0 0 0 \n 8.1886 8.5797 13.6768 C 0 0 0 0 0 0 \n 9.1809 9.1245 12.9407 N 0 0 0 0 0 0 \n 15.7266 13.1465 12.8054 H 0 0 0 0 0 0 \n 15.0846 8.3455 10.4852 H 0 0 0 0 0 0 \n 15.4616 8.5162 12.2015 H 0 0 0 0 0 0 \n 15.7561 9.8558 11.0705 H 0 0 0 0 0 0 \n 12.5733 7.8473 10.9718 H 0 0 0 0 0 0 \n 13.1025 7.8701 12.6509 H 0 0 0 0 0 0 \n 10.9602 9.3968 11.2164 H 0 0 0 0 0 0 \n 13.5298 8.5952 14.7395 H 0 0 0 0 0 0 \n 15.0773 8.6958 16.6588 H 0 0 0 0 0 0 \n 16.7213 10.5356 16.8680 H 0 0 0 0 0 0 \n 16.8367 12.3199 15.1358 H 0 0 0 0 0 0 \n 11.2542 14.9999 12.0848 H 0 0 0 0 0 0 \n 11.0265 14.0183 10.6395 H 0 0 0 0 0 0 \n 8.8190 16.2750 12.7038 H 0 0 0 0 0 0 \n 6.2256 15.5092 12.3023 H 0 0 0 0 0 0 \n 6.4265 13.0288 11.0963 H 0 0 0 0 0 0 \n 11.6612 7.0469 13.9437 H 0 0 0 0 0 0 \n 9.8166 6.0941 15.2531 H 0 0 0 0 0 0 \n 7.5367 7.0976 15.0881 H 0 0 0 0 0 0 \n 7.2181 9.0548 13.5673 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 35 1 0\n 1 36 1 0\n 1 37 1 0\n 2 3 1 0\n 2 6 1 0\n 3 4 1 0\n 3 38 1 0\n 3 39 1 0\n 4 5 1 0\n 4 28 1 0\n 4 40 1 0\n 5 6 1 0\n 5 16 1 0\n 5 21 1 0\n 6 7 1 0\n 6 14 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 8 41 1 0\n";
sdf = sdf + " 9 10 2 0\n 9 42 1 0\n 10 11 1 0\n 10 43 1 0\n 11 12 2 0\n 11 44 1 0\n 12 13 1 0\n 13 14 1 0\n 13 34 1 0\n 14 15 2 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 18 22 1 0\n 19 20 2 0\n 19 21 1 0\n 22 23 1 0\n 22 45 1 0\n 22 46 1 0\n 23 24 2 0\n 23 27 1 0\n 24 25 1 0\n 24 47 1 0\n 25 26 2 0\n 25 48 1 0\n 26 27 1 0\n 26 49 1 0\n 28 29 2 0\n 28 33 1 0\n 29 30 1 0\n 29 50 1 0\n 30 31 2 0\n 30 51 1 0\n 31 32 1 0\n 31 52 1 0\n 32 33 2 0\n 32 53 1 0\nM END\n> <title>\n2030516\n> <dipole moment>\n7.021752\n> <xLogP>\n4.215000\n> <Point Group>\nC1\n> <Moments of Inertia>\n505.4411938.3 742.2364508.3 943.4992688.3 \n> <thermodynamics dE, dH, S, dG, CP>\n322.6360788.3 323.2284858.3 185.4854588.3 267.9259958.3 109.1401068.3 \n\n$$$$\n1068632\n PCMODEL v9.1 1.00000 0.00000\n\n 51 55 0 0 0 0 1 V2000\n 13.0882 10.7157 13.5429 C 0 0 0 0 0 0 \n 13.8345 10.8637 12.2006 C 0 0 0 0 0 0 \n 13.5561 9.6608 11.2685 C 0 0 0 0 0 0 \n 12.1687 9.5698 10.6419 C 0 0 0 0 0 0 \n 11.4260 10.7122 10.6259 C 0 0 0 0 0 0 \n 9.9761 10.8048 10.2413 C 0 0 0 0 0 0 \n 9.5575 9.6331 9.4941 N 0 0 0 0 0 0 \n 10.2622 8.4374 9.6962 C 0 0 0 0 0 0 \n 11.6222 8.4055 10.1424 C 0 0 0 0 0 0 \n 12.3108 7.1103 10.0392 C 0 0 0 0 0 0 \n 13.7073 6.8417 10.1906 C 0 0 0 0 0 0 \n 14.2788 5.5619 10.1335 C 0 0 0 0 0 0 \n 13.4818 4.4640 9.8885 C 0 0 0 0 0 0 \n 12.1289 4.6614 9.6573 C 0 0 0 0 0 0 \n 11.5554 5.9457 9.6997 C 0 0 0 0 0 0 \n 10.2143 6.0404 9.3544 C 0 0 0 0 0 0 \n 9.5947 7.2727 9.2975 C 0 0 0 0 0 0 \n 9.0335 10.9878 11.4319 C 0 0 0 0 0 0 \n 8.1779 12.1009 11.4761 C 0 0 0 0 0 0 \n 7.3057 12.2775 12.5460 C 0 0 0 0 0 0 \n 7.2613 11.3621 13.5913 C 0 0 0 0 0 0 \n 8.1011 10.2502 13.5611 C 0 0 0 0 0 0 \n 8.9780 10.0619 12.4897 C 0 0 0 0 0 0 \n 6.4975 13.3758 12.5301 O 0 0 0 0 0 0 \n 11.9853 12.0548 11.0189 C 0 0 0 0 0 0 \n 11.3195 13.0825 10.8957 O 0 0 0 0 0 0 \n 13.4160 12.1378 11.4753 C 0 0 0 0 0 0 \n 15.3440 10.9277 12.5032 C 0 0 0 0 0 0 \n 8.5486 9.5185 9.4944 H 0 0 0 0 0 0 \n 5.9821 13.3929 13.3526 H 0 0 0 0 0 0 \n 12.0037 10.6468 13.4176 H 0 0 0 0 0 0 \n 13.4123 9.8128 14.0730 H 0 0 0 0 0 0 \n 13.2882 11.5716 14.1978 H 0 0 0 0 0 0 \n 13.7328 8.7739 11.8878 H 0 0 0 0 0 0 \n 14.2880 9.6856 10.4506 H 0 0 0 0 0 0 \n 9.8441 11.6467 9.5496 H 0 0 0 0 0 0 \n 14.4282 7.6385 10.3084 H 0 0 0 0 0 0 \n 15.3507 5.4403 10.2670 H 0 0 0 0 0 0 \n 13.9100 3.4673 9.8403 H 0 0 0 0 0 0 \n 11.5187 3.7915 9.4185 H 0 0 0 0 0 0 \n 9.6435 5.1603 9.0660 H 0 0 0 0 0 0 \n 8.5678 7.3241 8.9435 H 0 0 0 0 0 0 \n 8.1957 12.8438 10.6815 H 0 0 0 0 0 0 \n 6.5844 11.4953 14.4288 H 0 0 0 0 0 0 \n";
sdf = sdf + " 8.0734 9.5251 14.3704 H 0 0 0 0 0 0 \n 9.6178 9.1818 12.4844 H 0 0 0 0 0 0 \n 14.0346 12.3086 10.5857 H 0 0 0 0 0 0 \n 13.5235 13.0089 12.1326 H 0 0 0 0 0 0 \n 15.6874 10.0111 12.9961 H 0 0 0 0 0 0 \n 15.5800 11.7711 13.1618 H 0 0 0 0 0 0 \n 15.9298 11.0503 11.5851 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 3 1 0\n 2 27 1 0\n 2 28 1 0\n 3 4 1 0\n 3 34 1 0\n 3 35 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 25 1 0\n 6 7 1 0\n 6 18 1 0\n 6 36 1 0\n 7 8 1 0\n 7 29 1 0\n 8 9 2 0\n 8 17 1 0\n 9 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 37 1 0\n 12 13 2 0\n 12 38 1 0\n 13 14 1 0\n 13 39 1 0\n 14 15 2 0\n 14 40 1 0\n 15 16 1 0\n 16 17 2 0\n 16 41 1 0\n 17 42 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 43 1 0\n 20 21 2 0\n 20 24 1 0\n 21 22 1 0\n 21 44 1 0\n 22 23 2 0\n 22 45 1 0\n 23 46 1 0\n 24 30 1 0\n 25 26 2 0\n 25 27 1 0\n 27 47 1 0\n 27 48 1 0\n 28 49 1 0\n 28 50 1 0\n 28 51 1 0\nM END\n> <title>\n1068632\n> <dipole moment>\n5.180331\n> <xLogP>\n7.969000\n> <Point Group>\nC1\n> <Moments of Inertia>\n309.6644908.3 627.7623908.3 818.8778088.3 \n> <thermodynamics dE, dH, S, dG, CP>\n356.6505438.3 357.2429818.3 156.3800358.3 310.6182568.3 94.4167638.3 \n\n$$$$\n56788\n PCMODEL v9.1 1.00000 0.00000\n\n 30 30 0 0 0 0 1 V2000\n 8.1338 6.1366 10.5345 C 0 0 0 0 0 0 \n 8.2750 6.7101 9.2721 C 0 0 0 0 0 0 \n 7.7701 6.0571 8.1465 C 0 0 0 0 0 0 \n 7.1226 4.8211 8.2751 C 0 0 0 0 0 0 \n 6.9823 4.2550 9.5493 C 0 0 0 0 0 0 \n 7.4871 4.9100 10.6733 C 0 0 0 0 0 0 \n 6.5559 4.1227 7.0630 C 0 0 0 0 0 0 \n 5.0880 4.4983 6.8303 C 0 0 0 0 0 0 \n 4.5599 3.7843 5.6579 N 0 0 0 0 0 0 \n 3.2213 4.1474 5.4140 N 0 0 0 0 0 0 \n 2.7877 4.9652 4.3819 C 0 0 0 0 0 0 \n 1.5977 5.2115 4.1909 O 0 0 0 0 0 0 \n 3.8231 5.6128 3.4393 C 0 0 0 0 0 0 \n 5.0145 5.3289 3.4694 O 0 0 0 0 0 0 \n 3.2509 6.5310 2.5662 N 0 0 0 0 0 0 \n 4.0269 7.1497 1.5624 N 0 0 0 0 0 0 \n 5.1400 4.0318 4.8399 H 0 0 0 0 0 0 \n 2.4892 3.7033 5.9630 H 0 0 0 0 0 0 \n 2.2306 6.6071 2.5525 H 0 0 0 0 0 0 \n";
sdf = sdf + " 4.8208 6.5295 1.3569 H 0 0 0 0 0 0 \n 4.4624 7.9815 1.9716 H 0 0 0 0 0 0 \n 8.5285 6.6451 11.4101 H 0 0 0 0 0 0 \n 8.7797 7.6665 9.1637 H 0 0 0 0 0 0 \n 7.8870 6.5180 7.1683 H 0 0 0 0 0 0 \n 6.4791 3.2985 9.6732 H 0 0 0 0 0 0 \n 7.3761 4.4625 11.6575 H 0 0 0 0 0 0 \n 7.1586 4.3779 6.1815 H 0 0 0 0 0 0 \n 6.6562 3.0370 7.1924 H 0 0 0 0 0 0 \n 5.0016 5.5822 6.6797 H 0 0 0 0 0 0 \n 4.4927 4.2402 7.7151 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 22 1 0\n 2 3 1 0\n 2 23 1 0\n 3 4 2 0\n 3 24 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 25 1 0\n 6 26 1 0\n 7 8 1 0\n 7 27 1 0\n 7 28 1 0\n 8 9 1 0\n 8 29 1 0\n 8 30 1 0\n 9 10 1 0\n 9 17 1 0\n 10 11 1 0\n 10 18 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 19 1 0\n 16 20 1 0\n 16 21 1 0\nM END\n> <title>\n56788\n> <dipole moment>\n2.014751\n> <xLogP>\n3.194000\n> <Point Group>\nC1\n> <Moments of Inertia>\n75.6486668.3 435.5643628.3 476.5774548.3 \n> <thermodynamics dE, dH, S, dG, CP>\n340.5766308.3 341.1690378.3 136.0657508.3 300.6010448.3 60.5960628.3 \n\n$$$$\n54817\n PCMODEL v9.1 1.00000 0.00000\n\n 81 86 0 0 0 0 1 V2000\n 16.2490 19.1528 15.1543 C 0 0 0 0 0 0 \n 14.8308 18.6144 14.8839 C 0 0 0 0 0 0 \n 13.9037 18.6070 16.1684 C 0 0 0 0 0 0 \n 12.7878 19.5645 16.0595 N 0 0 0 0 0 0 \n 11.9262 19.2237 14.9115 C 0 0 0 0 0 0 \n 12.7055 19.1512 13.5760 C 0 0 0 0 0 0 \n 14.1431 19.4963 13.8527 C 0 0 0 0 0 0 \n 14.7081 20.4080 13.2469 O 0 0 0 0 0 0 \n 12.6937 17.7386 12.9574 C 0 0 0 0 0 0 \n 13.4886 16.7677 13.7673 N 0 0 0 0 0 0 \n 14.8407 17.1720 14.2769 C 0 0 0 0 0 0 \n 15.9624 16.7876 13.3107 C 0 0 0 0 0 0 \n 16.2669 17.5202 12.1569 C 0 0 0 0 0 0 \n 17.2903 17.1200 11.2926 C 0 0 0 0 0 0 \n 18.0420 15.9843 11.5730 C 0 0 0 0 0 0 \n 17.7764 15.2520 12.7242 C 0 0 0 0 0 0 \n 16.7507 15.6515 13.5848 C 0 0 0 0 0 0 \n 12.7995 15.6767 14.2972 C 0 0 0 0 0 0 \n 11.5765 15.6101 14.3186 O 0 0 0 0 0 0 \n 13.6164 14.6941 14.7919 N 0 0 0 0 0 0 \n 13.1345 13.4662 15.4459 C 0 0 0 0 0 0 \n 12.2876 13.7951 16.6868 C 0 0 0 0 0 0 \n 12.3306 12.5949 14.4693 C 0 0 0 0 0 0 \n 14.3720 12.6754 15.9098 C 0 0 0 0 0 0 \n 13.0188 17.6156 11.4623 C 0 0 0 0 0 0 \n 13.3089 18.7120 10.6335 C 0 0 0 0 0 0 \n 13.5721 18.5376 9.2705 C 0 0 0 0 0 0 \n 13.5370 17.2673 8.7047 C 0 0 0 0 0 0 \n 13.2307 16.1686 9.4994 C 0 0 0 0 0 0 \n 12.9676 16.3422 10.8602 C 0 0 0 0 0 0 \n 10.7810 20.2216 14.8063 C 0 0 0 0 0 0 \n 11.0168 21.6065 14.8139 C 0 0 0 0 0 0 \n 9.9591 22.5086 14.6913 C 0 0 0 0 0 0 \n 8.6544 22.0392 14.5553 C 0 0 0 0 0 0 \n 8.4057 20.6681 14.5411 C 0 0 0 0 0 0 \n 9.4618 19.7634 14.6644 C 0 0 0 0 0 0 \n 14.6256 18.7661 17.5021 C 0 0 0 0 0 0 \n 14.8773 20.0296 18.0617 C 0 0 0 0 0 0 \n 15.5513 20.1496 19.2780 C 0 0 0 0 0 0 \n 15.9830 19.0099 19.9523 C 0 0 0 0 0 0 \n";
sdf = sdf + " 15.7408 17.7488 19.4124 C 0 0 0 0 0 0 \n 15.0672 17.6263 18.1957 C 0 0 0 0 0 0 \n 12.2214 19.5182 16.9097 H 0 0 0 0 0 0 \n 14.4020 14.5506 14.1718 H 0 0 0 0 0 0 \n 16.2170 20.1569 15.5912 H 0 0 0 0 0 0 \n 16.8104 18.4944 15.8254 H 0 0 0 0 0 0 \n 16.8375 19.2552 14.2367 H 0 0 0 0 0 0 \n 13.4158 17.6265 16.2553 H 0 0 0 0 0 0 \n 11.4691 18.2507 15.1334 H 0 0 0 0 0 0 \n 12.2997 19.8859 12.8720 H 0 0 0 0 0 0 \n 11.6388 17.4313 12.9794 H 0 0 0 0 0 0 \n 15.0381 16.5439 15.1563 H 0 0 0 0 0 0 \n 15.7277 18.4270 11.9042 H 0 0 0 0 0 0 \n 17.4969 17.7046 10.3994 H 0 0 0 0 0 0 \n 18.8379 15.6783 10.8997 H 0 0 0 0 0 0 \n 18.3713 14.3725 12.9560 H 0 0 0 0 0 0 \n 16.5874 15.0655 14.4869 H 0 0 0 0 0 0 \n 11.3483 14.2923 16.4258 H 0 0 0 0 0 0 \n 12.0284 12.8852 17.2398 H 0 0 0 0 0 0 \n 12.8308 14.4603 17.3681 H 0 0 0 0 0 0 \n 11.4087 13.0871 14.1437 H 0 0 0 0 0 0 \n 12.9153 12.3710 13.5697 H 0 0 0 0 0 0 \n 12.0461 11.6432 14.9322 H 0 0 0 0 0 0 \n 14.9822 13.2682 16.6015 H 0 0 0 0 0 0 \n 14.0881 11.7482 16.4199 H 0 0 0 0 0 0 \n 15.0123 12.4085 15.0607 H 0 0 0 0 0 0 \n 13.3567 19.7275 11.0184 H 0 0 0 0 0 0 \n 13.8056 19.4009 8.6519 H 0 0 0 0 0 0 \n 13.7421 17.1355 7.6459 H 0 0 0 0 0 0 \n 13.1917 15.1743 9.0626 H 0 0 0 0 0 0 \n 12.7153 15.4652 11.4529 H 0 0 0 0 0 0 \n 12.0316 21.9879 14.9159 H 0 0 0 0 0 0 \n 10.1554 23.5775 14.7006 H 0 0 0 0 0 0 \n 7.8313 22.7421 14.4591 H 0 0 0 0 0 0 \n 7.3880 20.3021 14.4323 H 0 0 0 0 0 0 \n 9.2455 18.6966 14.6468 H 0 0 0 0 0 0 \n 14.5529 20.9321 17.5460 H 0 0 0 0 0 0 \n 15.7393 21.1347 19.6972 H 0 0 0 0 0 0 \n 16.5072 19.1055 20.8995 H 0 0 0 0 0 0 \n 16.0756 16.8600 19.9409 H 0 0 0 0 0 0 \n 14.8861 16.6307 17.7961 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 45 1 0\n 1 46 1 0\n 1 47 1 0\n 2 3 1 0\n 2 7 1 0\n 2 11 1 0\n 3 4 1 0\n 3 37 1 0\n 3 48 1 0\n 4 5 1 0\n 4 43 1 0\n 5 6 1 0\n 5 31 1 0\n 5 49 1 0\n 6 7 1 0\n 6 9 1 0\n 6 50 1 0\n 7 8 2 0\n 9 10 1 0\n 9 25 1 0\n 9 51 1 0\n 10 11 1 0\n 10 18 1 0\n 11 12 1 0\n 11 52 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 53 1 0\n 14 15 2 0\n 14 54 1 0\n 15 16 1 0\n 15 55 1 0\n 16 17 2 0\n 16 56 1 0\n 17 57 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 20 44 1 0\n 21 22 1 0\n 21 23 1 0\n 21 24 1 0\n 22 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 23 62 1 0\n 23 63 1 0\n 24 64 1 0\n 24 65 1 0\n 24 66 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 67 1 0\n 27 28 2 0\n 27 68 1 0\n";
sdf = sdf + " 28 29 1 0\n 28 69 1 0\n 29 30 2 0\n 29 70 1 0\n 30 71 1 0\n 31 32 2 0\n 31 36 1 0\n 32 33 1 0\n 32 72 1 0\n 33 34 2 0\n 33 73 1 0\n 34 35 1 0\n 34 74 1 0\n 35 36 2 0\n 35 75 1 0\n 36 76 1 0\n 37 38 2 0\n 37 42 1 0\n 38 39 1 0\n 38 77 1 0\n 39 40 2 0\n 39 78 1 0\n 40 41 1 0\n 40 79 1 0\n 41 42 2 0\n 41 80 1 0\n 42 81 1 0\nM END\n> <title>\n54817\n> <dipole moment>\n5.245153\n> <xLogP>\n11.090000\n> <Point Group>\nC1\n> <Moments of Inertia>\n938.7072758.3 1049.3864758.3 1313.0643318.3 \n> <thermodynamics dE, dH, S, dG, CP>\n450.6532598.3 451.2456978.3 221.1774148.3 385.3016368.3 148.0376748.3 \n\n$$$$\n184406\n PCMODEL v9.1 1.00000 0.00000\n\n 48 51 0 0 0 0 1 V2000\n 10.0095 7.7585 8.5203 C 0 0 0 0 0 0 \n 9.9183 6.4697 9.0198 C 0 0 0 0 0 0 \n 8.6646 5.9398 9.3285 C 0 0 0 0 0 0 \n 7.4940 6.6695 9.1620 C 0 0 0 0 0 0 \n 7.5700 7.9991 8.6818 C 0 0 0 0 0 0 \n 8.8472 8.5095 8.3480 C 0 0 0 0 0 0 \n 6.3576 8.7397 8.5572 C 0 0 0 0 0 0 \n 5.1608 8.0635 8.8075 C 0 0 0 0 0 0 \n 5.2011 6.7580 9.2598 C 0 0 0 0 0 0 \n 6.3356 6.0651 9.4610 N 0 0 0 0 0 0 \n 6.3731 10.0723 8.0851 N 0 0 0 0 0 0 \n 5.1648 10.8817 8.1782 C 0 0 0 0 0 0 \n 5.4399 12.3491 7.8346 C 0 0 0 0 0 0 \n 6.0168 13.1673 9.0004 C 0 0 0 0 0 0 \n 7.5415 13.2814 9.0046 C 0 0 0 0 0 0 \n 8.1576 11.9784 9.2891 N 0 0 0 0 0 0 \n 9.5831 12.0720 9.2895 C 0 0 0 0 0 0 \n 10.2479 12.1469 10.5146 C 0 0 0 0 0 0 \n 11.6193 12.3028 10.5107 C 0 0 0 0 0 0 \n 12.3628 12.3974 9.3910 N 0 0 0 0 0 0 \n 11.7343 12.3224 8.2064 C 0 0 0 0 0 0 \n 12.4993 12.4064 7.0502 C 0 0 0 0 0 0 \n 11.9302 12.3208 5.7776 C 0 0 0 0 0 0 \n 10.5611 12.1402 5.6489 C 0 0 0 0 0 0 \n 9.7711 12.0558 6.7938 C 0 0 0 0 0 0 \n 10.3360 12.1571 8.0884 C 0 0 0 0 0 0 \n 7.2049 10.5779 8.4187 H 0 0 0 0 0 0 \n 7.8510 11.6476 10.2072 H 0 0 0 0 0 0 \n 10.9748 8.1843 8.2586 H 0 0 0 0 0 0 \n 10.8129 5.8696 9.1594 H 0 0 0 0 0 0 \n 8.5960 4.9217 9.7048 H 0 0 0 0 0 0 \n 8.9443 9.5043 7.9280 H 0 0 0 0 0 0 \n 4.1930 8.5283 8.6705 H 0 0 0 0 0 0 \n 4.2855 6.2167 9.4795 H 0 0 0 0 0 0 \n 4.7210 10.8178 9.1791 H 0 0 0 0 0 0 \n 4.4316 10.5011 7.4566 H 0 0 0 0 0 0 \n 6.0699 12.4356 6.9416 H 0 0 0 0 0 0 \n 4.4719 12.7998 7.5784 H 0 0 0 0 0 0 \n 5.6599 12.7783 9.9614 H 0 0 0 0 0 0 \n 5.6218 14.1880 8.9152 H 0 0 0 0 0 0 \n 7.8727 13.6871 8.0424 H 0 0 0 0 0 0 \n 7.8322 14.0007 9.7812 H 0 0 0 0 0 0 \n 9.7169 12.0928 11.4574 H 0 0 0 0 0 0 \n 12.1774 12.3641 11.4407 H 0 0 0 0 0 0 \n 13.5750 12.5378 7.1440 H 0 0 0 0 0 0 \n 12.5608 12.3867 4.8951 H 0 0 0 0 0 0 \n 10.1070 12.0570 4.6651 H 0 0 0 0 0 0 \n 8.7023 11.8889 6.6770 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 29 1 0\n 2 3 1 0\n 2 30 1 0\n 3 4 2 0\n";
sdf = sdf + " 3 31 1 0\n 4 5 1 0\n 4 10 1 0\n 5 6 2 0\n 5 7 1 0\n 6 32 1 0\n 7 8 2 0\n 7 11 1 0\n 8 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 34 1 0\n 11 12 1 0\n 11 27 1 0\n 12 13 1 0\n 12 35 1 0\n 12 36 1 0\n 13 14 1 0\n 13 37 1 0\n 13 38 1 0\n 14 15 1 0\n 14 39 1 0\n 14 40 1 0\n 15 16 1 0\n 15 41 1 0\n 15 42 1 0\n 16 17 1 0\n 16 28 1 0\n 17 18 2 0\n 17 26 1 0\n 18 19 1 0\n 18 43 1 0\n 19 20 2 0\n 19 44 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 45 1 0\n 23 24 2 0\n 23 46 1 0\n 24 25 1 0\n 24 47 1 0\n 25 26 2 0\n 25 48 1 0\nM END\n> <title>\n184406\n> <dipole moment>\n6.149196\n> <xLogP>\n9.514000\n> <Point Group>\nC1\n> <Moments of Inertia>\n292.9021618.3 549.0722668.3 692.8142098.3 \n> <thermodynamics dE, dH, S, dG, CP>\n337.1383978.3 337.7308358.3 152.7746738.3 292.1810618.3 86.1824808.3 \n\n$$$$\n385601\n PCMODEL v9.1 1.00000 0.00000\n\n 38 40 0 0 0 0 1 V2000\n 6.5317 8.3124 2.8973 C 0 0 0 0 0 0 \n 8.0482 8.4633 3.1463 C 0 0 0 0 0 0 \n 8.8038 7.3768 2.3515 C 0 0 0 0 0 0 \n 8.4704 9.8324 2.5667 C 0 0 0 0 0 0 \n 8.3475 8.3041 4.6478 C 0 0 0 0 0 0 \n 8.9714 9.3060 5.4083 C 0 0 0 0 0 0 \n 9.2320 9.1317 6.7750 C 0 0 0 0 0 0 \n 8.8734 7.9464 7.4204 C 0 0 0 0 0 0 \n 8.2519 6.9388 6.6802 C 0 0 0 0 0 0 \n 7.9961 7.1157 5.3157 C 0 0 0 0 0 0 \n 9.1250 7.7240 8.8583 C 0 0 0 0 0 0 \n 8.7088 6.6778 9.4933 N 0 0 0 0 0 0 \n 9.0149 6.5930 10.8484 C 0 0 0 0 0 0 \n 8.5794 5.4879 11.5827 C 0 0 0 0 0 0 \n 8.8734 5.3809 12.9445 C 0 0 0 0 0 0 \n 9.6070 6.3821 13.5799 C 0 0 0 0 0 0 \n 10.0445 7.4883 12.8520 C 0 0 0 0 0 0 \n 9.7426 7.5828 11.4891 C 0 0 0 0 0 0 \n 10.1794 8.7220 10.6972 C 0 0 0 0 0 0 \n 10.8318 9.6290 11.2038 O 0 0 0 0 0 0 \n 9.8380 8.7449 9.3852 O 0 0 0 0 0 0 \n 6.2890 8.4560 1.8378 H 0 0 0 0 0 0 \n 6.1614 7.3203 3.1775 H 0 0 0 0 0 0 \n 5.9620 9.0512 3.4733 H 0 0 0 0 0 0 \n 8.6351 7.4861 1.2738 H 0 0 0 0 0 0 \n 9.8842 7.4384 2.5283 H 0 0 0 0 0 0 \n 8.4835 6.3656 2.6254 H 0 0 0 0 0 0 \n 8.2296 9.9004 1.4989 H 0 0 0 0 0 0 \n 7.9525 10.6590 3.0670 H 0 0 0 0 0 0 \n 9.5499 9.9966 2.6638 H 0 0 0 0 0 0 \n 9.2730 10.2504 4.9624 H 0 0 0 0 0 0 \n 9.7161 9.9429 7.3144 H 0 0 0 0 0 0 \n 7.9606 6.0034 7.1539 H 0 0 0 0 0 0 \n 7.5134 6.3013 4.7789 H 0 0 0 0 0 0 \n 8.0068 4.7073 11.0881 H 0 0 0 0 0 0 \n 8.5289 4.5164 13.5071 H 0 0 0 0 0 0 \n";
sdf = sdf + " 9.8370 6.3013 14.6397 H 0 0 0 0 0 0 \n 10.6164 8.2713 13.3455 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 25 1 0\n 3 26 1 0\n 3 27 1 0\n 4 28 1 0\n 4 29 1 0\n 4 30 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 31 1 0\n 7 8 2 0\n 7 32 1 0\n 8 9 1 0\n 8 11 1 0\n 9 10 2 0\n 9 33 1 0\n 10 34 1 0\n 11 12 2 0\n 11 21 1 0\n 12 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 35 1 0\n 15 16 2 0\n 15 36 1 0\n 16 17 1 0\n 16 37 1 0\n 17 18 2 0\n 17 38 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\nM END\n> <title>\n385601\n> <dipole moment>\n2.718472\n> <xLogP>\n8.393999\n> <Point Group>\nC1\n> <Moments of Inertia>\n85.3720028.3 668.3016368.3 734.8886118.3 \n> <thermodynamics dE, dH, S, dG, CP>\n263.6553968.3 264.2478038.3 136.8973858.3 223.4318548.3 72.5071498.3 \n\n$$$$\n2156046\n PCMODEL v9.1 1.00000 0.00000\n\n 47 50 0 0 0 0 1 V2000\n 10.8301 4.5670 13.4029 C 0 0 0 0 0 0 \n 11.0073 5.6755 12.3774 C 0 0 0 0 0 0 \n 9.6792 6.3680 12.0647 C 0 0 0 0 0 0 \n 9.8712 7.4743 11.0279 C 0 0 0 0 0 0 \n 8.2753 8.2641 10.6686 S 0 0 0 0 0 0 \n 8.7584 9.5169 9.5120 C 0 0 0 0 0 0 \n 9.9950 9.4935 9.1022 N 0 0 0 0 0 0 \n 10.3087 10.4989 8.1936 C 0 0 0 0 0 0 \n 9.4116 11.4276 7.7645 C 0 0 0 0 0 0 \n 8.0569 11.4651 8.2018 C 0 0 0 0 0 0 \n 7.2682 12.3145 7.7974 O 0 0 0 0 0 0 \n 7.7701 10.4428 9.1157 N 0 0 0 0 0 0 \n 6.4414 10.3946 9.6111 C 0 0 0 0 0 0 \n 6.1076 11.0816 10.7821 C 0 0 0 0 0 0 \n 4.7960 11.0429 11.2592 C 0 0 0 0 0 0 \n 3.8122 10.3165 10.5754 C 0 0 0 0 0 0 \n 4.1521 9.6494 9.3912 C 0 0 0 0 0 0 \n 5.4622 9.6845 8.9100 C 0 0 0 0 0 0 \n 2.3963 10.3083 11.0723 C 0 0 0 0 0 0 \n 10.0518 12.2549 6.8854 N 0 0 0 0 0 0 \n 11.3678 11.8556 6.7485 C 0 0 0 0 0 0 \n 12.3976 12.3919 5.9671 C 0 0 0 0 0 0 \n 13.6484 11.7686 6.0294 C 0 0 0 0 0 0 \n 13.8602 10.6546 6.8403 C 0 0 0 0 0 0 \n 12.8218 10.1286 7.6170 C 0 0 0 0 0 0 \n 11.5535 10.7374 7.5726 C 0 0 0 0 0 0 \n 9.6228 13.0385 6.4099 H 0 0 0 0 0 0 \n 11.7932 4.0948 13.6205 H 0 0 0 0 0 0 \n 10.4248 4.9603 14.3406 H 0 0 0 0 0 0 \n 10.1493 3.7945 13.0311 H 0 0 0 0 0 0 \n 11.4316 5.2514 11.4598 H 0 0 0 0 0 0 \n 11.7276 6.4079 12.7602 H 0 0 0 0 0 0 \n 8.9641 5.6227 11.6937 H 0 0 0 0 0 0 \n 9.2653 6.7870 12.9908 H 0 0 0 0 0 0 \n 10.2826 7.0503 10.1057 H 0 0 0 0 0 0 \n 10.5699 8.2253 11.4119 H 0 0 0 0 0 0 \n 6.8583 11.6495 11.3248 H 0 0 0 0 0 0 \n 4.5444 11.5855 12.1678 H 0 0 0 0 0 0 \n 3.3965 9.0994 8.8346 H 0 0 0 0 0 0 \n";
sdf = sdf + " 5.7092 9.1616 7.9900 H 0 0 0 0 0 0 \n 1.8760 9.3967 10.7600 H 0 0 0 0 0 0 \n 2.3681 10.3396 12.1666 H 0 0 0 0 0 0 \n 1.8568 11.1750 10.6780 H 0 0 0 0 0 0 \n 12.2399 13.2591 5.3339 H 0 0 0 0 0 0 \n 14.4701 12.1610 5.4341 H 0 0 0 0 0 0 \n 14.8416 10.1876 6.8716 H 0 0 0 0 0 0 \n 12.9880 9.2608 8.2484 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 2 32 1 0\n 3 4 1 0\n 3 33 1 0\n 3 34 1 0\n 4 5 1 0\n 4 35 1 0\n 4 36 1 0\n 5 6 1 0\n 6 7 2 0\n 6 12 1 0\n 7 8 1 0\n 8 9 2 0\n 8 26 1 0\n 9 10 1 0\n 9 20 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 37 1 0\n 15 16 2 0\n 15 38 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 39 1 0\n 18 40 1 0\n 19 41 1 0\n 19 42 1 0\n 19 43 1 0\n 20 21 1 0\n 20 27 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 44 1 0\n 23 24 2 0\n 23 45 1 0\n 24 25 1 0\n 24 46 1 0\n 25 26 2 0\n 25 47 1 0\nM END\n> <title>\n2156046\n> <dipole moment>\n0.258615\n> <xLogP>\n9.177999\n> <Point Group>\nC1\n> <Moments of Inertia>\n419.4599008.3 632.7169198.3 1019.5801398.3 \n> <thermodynamics dE, dH, S, dG, CP>\n243.0762798.3 243.6687018.3 171.8882458.3 192.4202278.3 91.1578228.3 \n\n$$$$\n850920\n PCMODEL v9.1 1.00000 0.00000\n\n 46 49 0 0 0 0 1 V2000\n 13.3007 10.1342 7.1522 C 0 0 0 0 0 0 \n 12.1193 10.4988 6.2646 C 0 0 0 0 0 0 \n 10.9576 10.3908 7.1306 N 0 0 0 0 0 0 \n 11.2874 9.7034 8.3758 C 0 0 0 0 0 0 \n 12.6900 9.1289 8.1386 C 0 0 0 0 0 0 \n 13.4873 8.8961 9.3986 C 0 0 0 0 0 0 \n 13.8226 7.5865 9.7750 C 0 0 0 0 0 0 \n 14.5536 7.3414 10.9396 C 0 0 0 0 0 0 \n 14.9589 8.4019 11.7456 C 0 0 0 0 0 0 \n 14.6307 9.7071 11.3890 C 0 0 0 0 0 0 \n 13.8978 9.9527 10.2256 C 0 0 0 0 0 0 \n 9.7407 10.9077 6.7529 C 0 0 0 0 0 0 \n 9.5761 11.4655 5.6678 O 0 0 0 0 0 0 \n 8.5785 10.7187 7.6987 C 0 0 0 0 0 0 \n 7.8296 9.4502 7.3167 C 0 0 0 0 0 0 \n 6.8414 9.0921 8.3169 N 0 0 0 0 0 0 \n 7.1170 8.3276 9.4173 C 0 0 0 0 0 0 \n 8.1684 7.8138 9.7485 O 0 0 0 0 0 0 \n 5.8765 8.2499 10.1860 C 0 0 0 0 0 0 \n 5.5924 7.5892 11.3646 C 0 0 0 0 0 0 \n 4.2948 7.7181 11.8695 C 0 0 0 0 0 0 \n 3.3297 8.4951 11.1946 C 0 0 0 0 0 0 \n 3.6445 9.1552 10.0019 C 0 0 0 0 0 0 \n";
sdf = sdf + " 4.9273 9.0110 9.5223 C 0 0 0 0 0 0 \n 5.5579 9.5650 8.3358 C 0 0 0 0 0 0 \n 5.0026 10.3160 7.5544 O 0 0 0 0 0 0 \n 13.6633 11.0349 7.6606 H 0 0 0 0 0 0 \n 14.1365 9.7152 6.5831 H 0 0 0 0 0 0 \n 12.2034 11.5042 5.8407 H 0 0 0 0 0 0 \n 11.9956 9.7788 5.4480 H 0 0 0 0 0 0 \n 10.5548 8.9214 8.5942 H 0 0 0 0 0 0 \n 11.2585 10.4458 9.1810 H 0 0 0 0 0 0 \n 12.5770 8.1765 7.6001 H 0 0 0 0 0 0 \n 13.5156 6.7403 9.1635 H 0 0 0 0 0 0 \n 14.8052 6.3210 11.2173 H 0 0 0 0 0 0 \n 15.5281 8.2111 12.6514 H 0 0 0 0 0 0 \n 14.9442 10.5366 12.0175 H 0 0 0 0 0 0 \n 13.6508 10.9823 9.9768 H 0 0 0 0 0 0 \n 8.9200 10.6909 8.7380 H 0 0 0 0 0 0 \n 7.9223 11.5939 7.6234 H 0 0 0 0 0 0 \n 8.5230 8.6086 7.2046 H 0 0 0 0 0 0 \n 7.3208 9.5919 6.3558 H 0 0 0 0 0 0 \n 6.3459 6.9977 11.8742 H 0 0 0 0 0 0 \n 4.0240 7.2147 12.7962 H 0 0 0 0 0 0 \n 2.3269 8.5823 11.6099 H 0 0 0 0 0 0 \n 2.9114 9.7578 9.4750 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 5 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 2 30 1 0\n 3 4 1 0\n 3 12 1 0\n 4 5 1 0\n 4 31 1 0\n 4 32 1 0\n 5 6 1 0\n 5 33 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 34 1 0\n 8 9 2 0\n 8 35 1 0\n 9 10 1 0\n 9 36 1 0\n 10 11 2 0\n 10 37 1 0\n 11 38 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 39 1 0\n 14 40 1 0\n 15 16 1 0\n 15 41 1 0\n 15 42 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 43 1 0\n 21 22 2 0\n 21 44 1 0\n 22 23 1 0\n 22 45 1 0\n 23 24 2 0\n 23 46 1 0\n 24 25 1 0\n 25 26 2 0\nM END\n> <title>\n850920\n> <dipole moment>\n6.172512\n> <xLogP>\n4.695000\n> <Point Group>\nC1\n> <Moments of Inertia>\n264.9932868.3 845.8607798.3 1061.7039798.3 \n> <thermodynamics dE, dH, S, dG, CP>\n254.4777838.3 255.0702068.3 162.0305028.3 206.7608038.3 86.4454198.3 \n\n$$$$\n1234879\n PCMODEL v9.1 1.00000 0.00000\n\n 39 41 0 0 0 0 1 V2000\n 10.1828 10.5202 10.3748 C 0 0 0 0 0 0 \n 9.7308 11.1136 9.0360 C 0 0 0 0 0 0 \n 8.2690 11.0645 8.9056 N 0 0 0 0 0 0 \n 7.6400 9.7897 9.2569 C 0 0 0 0 0 0 \n 8.6278 8.6921 9.6796 C 0 0 0 0 0 0 \n 9.6449 9.1771 10.6214 N 0 0 0 0 0 0 \n 10.2689 8.4162 11.5994 C 0 0 0 0 0 0 \n 11.1146 8.8483 12.3777 O 0 0 0 0 0 0 \n 9.8614 7.0220 11.7824 C 0 0 0 0 0 0 \n";
sdf = sdf + " 10.3442 5.9800 11.0106 C 0 0 0 0 0 0 \n 9.9968 4.6640 11.2200 N 0 0 0 0 0 0 \n 9.1549 4.4132 12.2491 C 0 0 0 0 0 0 \n 8.6397 5.3963 13.0790 C 0 0 0 0 0 0 \n 9.0043 6.7201 12.8454 C 0 0 0 0 0 0 \n 11.2700 6.1725 9.8725 C 0 0 0 0 0 0 \n 11.6576 7.2368 9.4212 O 0 0 0 0 0 0 \n 11.6182 4.9672 9.3474 O 0 0 0 0 0 0 \n 7.4480 12.0558 8.3588 C 0 0 0 0 0 0 \n 6.2887 11.7776 8.0389 O 0 0 0 0 0 0 \n 7.9576 13.4033 8.1751 C 0 0 0 0 0 0 \n 7.5773 14.3790 7.2692 C 0 0 0 0 0 0 \n 8.3303 15.5389 7.5680 C 0 0 0 0 0 0 \n 9.1048 15.2175 8.6560 C 0 0 0 0 0 0 \n 8.8770 13.9359 9.0408 O 0 0 0 0 0 0 \n 11.1710 4.2534 9.8629 H 0 0 0 0 0 0 \n 9.8381 11.1538 11.2009 H 0 0 0 0 0 0 \n 11.2774 10.4835 10.4171 H 0 0 0 0 0 0 \n 10.1419 12.1124 8.9079 H 0 0 0 0 0 0 \n 10.1327 10.5136 8.2094 H 0 0 0 0 0 0 \n 7.0374 9.4362 8.4122 H 0 0 0 0 0 0 \n 6.9519 10.0007 10.0851 H 0 0 0 0 0 0 \n 8.0773 7.8475 10.1035 H 0 0 0 0 0 0 \n 9.1660 8.3222 8.7989 H 0 0 0 0 0 0 \n 8.8984 3.3670 12.3999 H 0 0 0 0 0 0 \n 7.9770 5.1377 13.8992 H 0 0 0 0 0 0 \n 8.6361 7.5127 13.4936 H 0 0 0 0 0 0 \n 6.8348 14.2528 6.4926 H 0 0 0 0 0 0 \n 8.2993 16.4949 7.0644 H 0 0 0 0 0 0 \n 9.8247 15.7632 9.2503 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 2 28 1 0\n 2 29 1 0\n 3 4 1 0\n 3 18 1 0\n 4 5 1 0\n 4 30 1 0\n 4 31 1 0\n 5 6 1 0\n 5 32 1 0\n 5 33 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 15 1 0\n 11 12 2 0\n 12 13 1 0\n 12 34 1 0\n 13 14 2 0\n 13 35 1 0\n 14 36 1 0\n 15 16 2 0\n 15 17 1 0\n 17 25 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 2 0\n 20 24 1 0\n 21 22 1 0\n 21 37 1 0\n 22 23 2 0\n 22 38 1 0\n 23 24 1 0\n 23 39 1 0\nM END\n> <title>\n1234879\n> <MMFF energy>\n82.857329\n> <dipole moment>\n5.615344\n> <xLogP>\n1.420000\n> <Point Group>\nC1\n> <Moments of Inertia>\n136.0788428.3 819.3171398.3 832.2296758.3 \n> <thermodynamics dE, dH, S, dG, CP>\n282.6221318.3 283.2145398.3 156.1308758.3 236.6641248.3 79.8836068.3 \n\n$$$$\n1280651\n PCMODEL v9.1 1.00000 0.00000\n\n 51 54 0 0 0 0 1 V2000\n 10.9330 10.4624 11.9173 C 0 0 0 0 0 0 \n 10.2874 9.2179 11.3568 C 0 0 0 0 0 0 \n 8.9295 8.9351 11.6124 C 0 0 0 0 0 0 \n 8.3608 7.7312 11.1860 C 0 0 0 0 0 0 \n 9.1252 6.8147 10.4752 C 0 0 0 0 0 0 \n 10.4611 7.0992 10.1492 C 0 0 0 0 0 0 \n 11.0377 8.3228 10.5485 C 0 0 0 0 0 0 \n 12.3822 8.6084 10.2541 N 0 0 0 0 0 0 \n";
sdf = sdf + " 13.0198 7.9107 9.1324 C 0 0 0 0 0 0 \n 12.7390 6.3983 9.1867 C 0 0 0 0 0 0 \n 11.2610 6.0543 9.4145 C 0 0 0 0 0 0 \n 10.7918 5.7226 8.0244 C 0 0 0 0 0 0 \n 11.8222 5.4693 7.2083 C 0 0 0 0 0 0 \n 13.1308 5.6297 7.9138 C 0 0 0 0 0 0 \n 12.8175 8.6788 7.8284 C 0 0 0 0 0 0 \n 13.9423 9.1186 7.1086 C 0 0 0 0 0 0 \n 13.8065 9.8309 5.9125 C 0 0 0 0 0 0 \n 12.5403 10.1307 5.3976 C 0 0 0 0 0 0 \n 11.4162 9.6966 6.1100 C 0 0 0 0 0 0 \n 11.5537 8.9868 7.3081 C 0 0 0 0 0 0 \n 12.4154 10.8971 4.0935 C 0 0 0 0 0 0 \n 11.8285 10.0159 2.9885 C 0 0 0 0 0 0 \n 11.5986 12.1817 4.2582 C 0 0 0 0 0 0 \n 8.0325 9.8375 12.3355 C 0 0 0 0 0 0 \n 7.1940 9.5027 13.1563 O 0 0 0 0 0 0 \n 8.1459 11.1146 11.9266 O 0 0 0 0 0 0 \n 12.5460 9.6105 10.1882 H 0 0 0 0 0 0 \n 7.4650 11.5899 12.4464 H 0 0 0 0 0 0 \n 11.9854 10.2908 12.1666 H 0 0 0 0 0 0 \n 10.4689 10.7714 12.8593 H 0 0 0 0 0 0 \n 10.8664 11.2804 11.1937 H 0 0 0 0 0 0 \n 7.3221 7.5011 11.4155 H 0 0 0 0 0 0 \n 8.6760 5.8700 10.1755 H 0 0 0 0 0 0 \n 14.0952 7.9945 9.3463 H 0 0 0 0 0 0 \n 13.3147 6.0027 10.0369 H 0 0 0 0 0 0 \n 11.2079 5.1306 10.0100 H 0 0 0 0 0 0 \n 9.7531 5.6527 7.7324 H 0 0 0 0 0 0 \n 11.7316 5.1784 6.1708 H 0 0 0 0 0 0 \n 13.5354 4.6410 8.1585 H 0 0 0 0 0 0 \n 13.8686 6.1562 7.3034 H 0 0 0 0 0 0 \n 14.9463 8.9081 7.4723 H 0 0 0 0 0 0 \n 14.7037 10.1492 5.3860 H 0 0 0 0 0 0 \n 10.4140 9.9035 5.7415 H 0 0 0 0 0 0 \n 10.6487 8.6786 7.8233 H 0 0 0 0 0 0 \n 13.4203 11.1991 3.7696 H 0 0 0 0 0 0 \n 10.8022 9.7067 3.2151 H 0 0 0 0 0 0 \n 11.8122 10.5534 2.0343 H 0 0 0 0 0 0 \n 12.4276 9.1085 2.8517 H 0 0 0 0 0 0 \n 10.5527 11.9748 4.5092 H 0 0 0 0 0 0 \n 12.0148 12.8118 5.0521 H 0 0 0 0 0 0 \n 11.6062 12.7632 3.3298 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 24 1 0\n 4 5 2 0\n 4 32 1 0\n 5 6 1 0\n 5 33 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 8 9 1 0\n 8 27 1 0\n 9 10 1 0\n 9 15 1 0\n 9 34 1 0\n 10 11 1 0\n 10 14 1 0\n 10 35 1 0\n 11 12 1 0\n 11 36 1 0\n 12 13 2 0\n 12 37 1 0\n 13 14 1 0\n 13 38 1 0\n 14 39 1 0\n 14 40 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 41 1 0\n 17 18 2 0\n 17 42 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 43 1 0\n 20 44 1 0\n 21 22 1 0\n 21 23 1 0\n 21 45 1 0\n 22 46 1 0\n 22 47 1 0\n 22 48 1 0\n 23 49 1 0\n 23 50 1 0\n 23 51 1 0\n 24 25 2 0\n 24 26 1 0\n 26 28 1 0\nM END\n> <title>\n1280651\n";
sdf = sdf + "> <dipole moment>\n3.500767\n> <xLogP>\n8.066000\n> <Point Group>\nC1\n> <Moments of Inertia>\n284.1649788.3 649.1287238.3 788.1829838.3 \n> <thermodynamics dE, dH, S, dG, CP>\n336.0521558.3 336.6445628.3 160.5305028.3 288.7824108.3 93.8620008.3 \n\n$$$$\n1479916\n PCMODEL v9.1 1.00000 0.00000\n\n 30 32 0 0 0 0 1 V2000\n 10.8793 6.7593 2.9954 C 0 0 0 0 0 0 \n 10.7646 8.1192 3.1531 C 0 0 0 0 0 0 \n 9.9243 8.4100 4.1788 O 0 0 0 0 0 0 \n 9.4846 7.2214 4.7016 C 0 0 0 0 0 0 \n 10.0548 6.1800 3.9901 C 0 0 0 0 0 0 \n 8.5799 7.1830 5.8032 C 0 0 0 0 0 0 \n 8.0629 6.0876 6.3339 N 0 0 0 0 0 0 \n 7.2422 6.4983 7.3683 N 0 0 0 0 0 0 \n 7.3369 7.8045 7.3913 C 0 0 0 0 0 0 \n 8.1389 8.3250 6.4282 O 0 0 0 0 0 0 \n 6.5563 8.9246 8.4325 S 0 0 0 0 0 0 \n 7.9274 10.0340 8.8415 C 0 0 0 0 0 0 \n 9.0227 9.3004 9.5871 C 0 0 0 0 0 0 \n 10.0542 8.9582 9.0071 O 0 0 0 0 0 0 \n 8.8638 8.9732 11.0406 C 0 0 0 0 0 0 \n 7.7685 9.3975 11.8046 C 0 0 0 0 0 0 \n 7.6853 9.0643 13.1623 C 0 0 0 0 0 0 \n 8.6926 8.3091 13.7600 C 0 0 0 0 0 0 \n 9.7858 7.8814 13.0128 C 0 0 0 0 0 0 \n 9.8708 8.2131 11.6573 C 0 0 0 0 0 0 \n 8.5849 7.9074 15.4284 Cl 0 0 0 0 0 0 \n 11.4824 6.2492 2.2573 H 0 0 0 0 0 0 \n 11.1936 8.9716 2.6445 H 0 0 0 0 0 0 \n 9.8908 5.1269 4.1769 H 0 0 0 0 0 0 \n 8.3509 10.4594 7.9247 H 0 0 0 0 0 0 \n 7.5733 10.8863 9.4284 H 0 0 0 0 0 0 \n 6.9605 9.9853 11.3799 H 0 0 0 0 0 0 \n 6.8309 9.3965 13.7477 H 0 0 0 0 0 0 \n 10.5740 7.2912 13.4733 H 0 0 0 0 0 0 \n 10.7313 7.8706 11.0838 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 5 1 0\n 1 22 1 0\n 2 3 1 0\n 2 23 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 5 24 1 0\n 6 7 2 0\n 6 10 1 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 25 1 0\n 12 26 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 27 1 0\n 17 18 2 0\n 17 28 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 29 1 0\n 20 30 1 0\nM END\n> <title>\n1479916\n> <dipole moment>\n3.678782\n> <xLogP>\n8.398001\n> <Point Group>\nC1\n> <Moments of Inertia>\n125.0254148.3 835.0269788.3 867.1466678.3 \n> <thermodynamics dE, dH, S, dG, CP>\n193.9621588.3 194.5545818.3 147.0821088.3 150.7020578.3 68.6052558.3 \n\n$$$$\n1656574\n PCMODEL v9.1 1.00000 0.00000\n\n 56 59 0 0 0 0 1 V2000\n 20.5263 19.1089 13.4044 C 0 0 0 0 0 0 \n 19.8970 17.8236 12.8977 C 0 0 0 0 0 0 \n 18.5009 18.0569 12.7215 O 0 0 0 0 0 0 \n";
sdf = sdf + " 17.7417 17.0023 12.2988 C 0 0 0 0 0 0 \n 16.3772 17.2702 12.1882 C 0 0 0 0 0 0 \n 15.4819 16.2787 11.7702 C 0 0 0 0 0 0 \n 15.9349 14.9968 11.4531 C 0 0 0 0 0 0 \n 17.3093 14.7401 11.5593 C 0 0 0 0 0 0 \n 18.2072 15.7301 11.9786 C 0 0 0 0 0 0 \n 15.0957 13.9424 11.0440 N 0 0 0 0 0 0 \n 13.7233 13.8505 11.1496 C 0 0 0 0 0 0 \n 12.8345 14.0960 12.1119 C 0 0 0 0 0 0 \n 11.4809 13.7230 11.6455 C 0 0 0 0 0 0 \n 10.4551 13.8643 12.2913 O 0 0 0 0 0 0 \n 11.6501 13.2176 10.3721 N 0 0 0 0 0 0 \n 12.9769 13.2464 10.0098 C 0 0 0 0 0 0 \n 13.5383 12.8585 8.9963 O 0 0 0 0 0 0 \n 10.6043 12.7139 9.5570 C 0 0 0 0 0 0 \n 10.6764 12.8015 8.1599 C 0 0 0 0 0 0 \n 9.6451 12.3115 7.3541 C 0 0 0 0 0 0 \n 8.5232 11.7239 7.9332 C 0 0 0 0 0 0 \n 8.4256 11.6127 9.3256 C 0 0 0 0 0 0 \n 9.4689 12.1156 10.1254 C 0 0 0 0 0 0 \n 7.2066 10.9967 9.9680 C 0 0 0 0 0 0 \n 7.5024 10.2731 11.0836 F 0 0 0 0 0 0 \n 6.2956 11.9306 10.3548 F 0 0 0 0 0 0 \n 6.5388 10.1434 9.1414 F 0 0 0 0 0 0 \n 13.0898 14.6426 13.7138 S 0 0 0 0 0 0 \n 13.3590 13.0560 14.4791 C 0 0 0 0 0 0 \n 14.6555 12.5537 14.6164 C 0 0 0 0 0 0 \n 14.8673 11.3040 15.2041 C 0 0 0 0 0 0 \n 13.7850 10.5400 15.6564 C 0 0 0 0 0 0 \n 12.4898 11.0579 15.5391 C 0 0 0 0 0 0 \n 12.2775 12.3076 14.9516 C 0 0 0 0 0 0 \n 14.0168 9.2132 16.3172 C 0 0 0 0 0 0 \n 15.4401 13.5082 10.1825 H 0 0 0 0 0 0 \n 21.6026 18.9840 13.5527 H 0 0 0 0 0 0 \n 20.3591 19.9262 12.6951 H 0 0 0 0 0 0 \n 20.0715 19.4122 14.3532 H 0 0 0 0 0 0 \n 20.0615 17.0301 13.6359 H 0 0 0 0 0 0 \n 20.3597 17.5506 11.9423 H 0 0 0 0 0 0 \n 16.0029 18.2622 12.4306 H 0 0 0 0 0 0 \n 14.4333 16.5446 11.6820 H 0 0 0 0 0 0 \n 17.6946 13.7495 11.3272 H 0 0 0 0 0 0 \n 19.2580 15.4700 12.0456 H 0 0 0 0 0 0 \n 11.5294 13.2636 7.6671 H 0 0 0 0 0 0 \n 9.7195 12.3931 6.2718 H 0 0 0 0 0 0 \n 7.7246 11.3504 7.2934 H 0 0 0 0 0 0 \n 9.3770 12.0172 11.2070 H 0 0 0 0 0 0 \n 15.5099 13.1306 14.2687 H 0 0 0 0 0 0 \n 15.8842 10.9317 15.3080 H 0 0 0 0 0 0 \n 11.6357 10.4930 15.9066 H 0 0 0 0 0 0 \n 11.2621 12.6907 14.8688 H 0 0 0 0 0 0 \n 14.8817 8.7057 15.8773 H 0 0 0 0 0 0 \n 14.1941 9.3540 17.3878 H 0 0 0 0 0 0 \n 13.1522 8.5540 16.1857 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 37 1 0\n 1 38 1 0\n 1 39 1 0\n 2 3 1 0\n 2 40 1 0\n 2 41 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 42 1 0\n 6 7 2 0\n 6 43 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 8 44 1 0\n 9 45 1 0\n 10 11 1 0\n 10 36 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 28 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 18 1 0\n 16 17 2 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 46 1 0\n 20 21 2 0\n 20 47 1 0\n 21 22 1 0\n 21 48 1 0\n 22 23 2 0\n 22 24 1 0\n 23 49 1 0\n 24 25 1 0\n 24 26 1 0\n 24 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 34 1 0\n";
sdf = sdf + " 30 31 1 0\n 30 50 1 0\n 31 32 2 0\n 31 51 1 0\n 32 33 1 0\n 32 35 1 0\n 33 34 2 0\n 33 52 1 0\n 34 53 1 0\n 35 54 1 0\n 35 55 1 0\n 35 56 1 0\nM END\n> <title>\n1656574\n> <dipole moment>\n5.249512\n> <xLogP>\n7.154000\n> <Point Group>\nC1\n> <Moments of Inertia>\n495.0041508.3 1701.4744878.3 2016.1582038.3 \n> <thermodynamics dE, dH, S, dG, CP>\n384.9385078.3 385.5309458.3 213.7193768.3 321.8104868.3 120.1429608.3 \n\n$$$$\n639408\n PCMODEL v9.1 1.00000 0.00000\n\n 32 33 0 0 0 0 1 V2000\n 8.3603 7.4287 3.9687 C 0 0 0 0 0 0 \n 7.1510 6.8700 4.6626 C 0 0 0 0 0 0 \n 6.9982 5.5507 4.8778 C 0 0 0 0 0 0 \n 5.8087 4.9561 5.5930 C 0 0 0 0 0 0 \n 6.2218 3.8447 6.5427 C 0 0 0 0 0 0 \n 5.0613 3.2706 7.3069 C 0 0 0 0 0 0 \n 5.0460 2.0950 7.6601 O 0 0 0 0 0 0 \n 4.0976 4.1293 7.7077 O 0 0 0 0 0 0 \n 3.7686 5.3621 7.0085 C 0 0 0 0 0 0 \n 5.0314 6.0079 6.4004 C 0 0 0 0 0 0 \n 4.7879 7.2514 5.5346 C 0 0 0 0 0 0 \n 6.1179 7.8799 5.0997 C 0 0 0 0 0 0 \n 3.1547 6.2777 8.0790 C 0 0 0 0 0 0 \n 2.6784 5.0127 5.9846 C 0 0 0 0 0 0 \n 9.0767 6.6469 3.6953 H 0 0 0 0 0 0 \n 8.8762 8.1401 4.6216 H 0 0 0 0 0 0 \n 8.0661 7.9479 3.0509 H 0 0 0 0 0 0 \n 7.7519 4.8552 4.5117 H 0 0 0 0 0 0 \n 5.1667 4.5268 4.8136 H 0 0 0 0 0 0 \n 6.6834 3.0294 5.9719 H 0 0 0 0 0 0 \n 6.9592 4.1961 7.2748 H 0 0 0 0 0 0 \n 5.6732 6.3168 7.2414 H 0 0 0 0 0 0 \n 4.2138 6.9820 4.6392 H 0 0 0 0 0 0 \n 4.2039 8.0040 6.0740 H 0 0 0 0 0 0 \n 5.9171 8.5851 4.2844 H 0 0 0 0 0 0 \n 6.5330 8.4604 5.9332 H 0 0 0 0 0 0 \n 3.8921 6.5203 8.8527 H 0 0 0 0 0 0 \n 2.3278 5.7746 8.5943 H 0 0 0 0 0 0 \n 2.7727 7.2117 7.6570 H 0 0 0 0 0 0 \n 3.0316 4.2912 5.2419 H 0 0 0 0 0 0 \n 2.3048 5.8987 5.4627 H 0 0 0 0 0 0 \n 1.8269 4.5317 6.4813 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 15 1 0\n 1 16 1 0\n 1 17 1 0\n 2 3 2 0\n 2 12 1 0\n 3 4 1 0\n 3 18 1 0\n 4 5 1 0\n 4 10 1 0\n 4 19 1 0\n 5 6 1 0\n 5 20 1 0\n 5 21 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 13 1 0\n 9 14 1 0\n 10 11 1 0\n 10 22 1 0\n 11 12 1 0\n 11 23 1 0\n 11 24 1 0\n 12 25 1 0\n 12 26 1 0\n 13 27 1 0\n 13 28 1 0\n 13 29 1 0\n 14 30 1 0\n 14 31 1 0\n 14 32 1 0\nM END\n> <title>\n639408\n> <dipole moment>\n";
sdf = sdf + "5.178376\n> <xLogP>\n5.069000\n> <Point Group>\nC1\n> <Moments of Inertia>\n74.3775638.3 164.8598798.3 216.0180368.3 \n> <thermodynamics dE, dH, S, dG, CP>\n201.1542058.3 201.7466288.3 111.8314298.3 168.4040838.3 55.1323478.3 \n\n$$$$\n1461618\n PCMODEL v9.1 1.00000 0.00000\n\n 53 56 0 0 0 0 1 V2000\n 7.8168 8.2062 6.6127 C 0 0 0 0 0 0 \n 8.2570 7.2374 7.7060 C 0 0 0 0 0 0 \n 9.6227 7.7284 8.1720 C 0 0 0 0 0 0 \n 10.2063 8.4497 6.9484 C 0 0 0 0 0 0 \n 8.9644 9.1965 6.4400 C 0 0 0 0 0 0 \n 11.3298 9.3432 7.2662 N 0 0 0 0 0 0 \n 12.4748 8.6849 7.9368 C 0 0 0 0 0 0 \n 13.2139 7.7145 6.9934 C 0 0 0 0 0 0 \n 13.6679 8.3865 5.6986 C 0 0 0 0 0 0 \n 12.5569 9.2342 5.0815 C 0 0 0 0 0 0 \n 11.8408 10.1244 6.1178 C 0 0 0 0 0 0 \n 12.7635 11.2651 6.6241 C 0 0 0 0 0 0 \n 13.0539 11.1856 8.1286 C 0 0 0 0 0 0 \n 13.4394 9.7522 8.5211 C 0 0 0 0 0 0 \n 11.8812 11.6243 8.8840 N 0 0 0 0 0 0 \n 11.9754 12.0995 10.1726 C 0 0 0 0 0 0 \n 13.0362 12.3535 10.7305 O 0 0 0 0 0 0 \n 10.6862 12.2610 10.9049 C 0 0 0 0 0 0 \n 10.7094 12.2408 12.3074 C 0 0 0 0 0 0 \n 9.5259 12.3836 13.0386 C 0 0 0 0 0 0 \n 8.3130 12.5560 12.3590 C 0 0 0 0 0 0 \n 8.2799 12.5920 10.9578 C 0 0 0 0 0 0 \n 9.4683 12.4480 10.2338 C 0 0 0 0 0 0 \n 7.0655 12.7054 13.1198 N 0 3 0 0 0 0 \n 6.0152 12.8542 12.4788 O 0 0 0 0 0 0 \n 7.1358 12.6698 14.3562 O 0 5 0 0 0 0 \n 11.0382 11.1216 8.6239 H 0 0 0 0 0 0 \n 6.8868 8.7208 6.8750 H 0 0 0 0 0 0 \n 7.6375 7.6591 5.6800 H 0 0 0 0 0 0 \n 7.5411 7.1985 8.5330 H 0 0 0 0 0 0 \n 8.3382 6.2251 7.2931 H 0 0 0 0 0 0 \n 10.2441 6.8941 8.5120 H 0 0 0 0 0 0 \n 9.4974 8.4237 9.0122 H 0 0 0 0 0 0 \n 10.4910 7.6955 6.2042 H 0 0 0 0 0 0 \n 8.7713 10.0894 7.0491 H 0 0 0 0 0 0 \n 9.0554 9.5148 5.3969 H 0 0 0 0 0 0 \n 12.1202 8.1053 8.7968 H 0 0 0 0 0 0 \n 12.5587 6.8702 6.7464 H 0 0 0 0 0 0 \n 14.0831 7.2818 7.5036 H 0 0 0 0 0 0 \n 14.5419 9.0171 5.8985 H 0 0 0 0 0 0 \n 13.9979 7.6265 4.9812 H 0 0 0 0 0 0 \n 11.8281 8.5705 4.6004 H 0 0 0 0 0 0 \n 12.9749 9.8528 4.2779 H 0 0 0 0 0 0 \n 11.0092 10.6211 5.6047 H 0 0 0 0 0 0 \n 12.2903 12.2311 6.4025 H 0 0 0 0 0 0 \n 13.7154 11.2597 6.0796 H 0 0 0 0 0 0 \n 13.8776 11.8648 8.3782 H 0 0 0 0 0 0 \n 14.4685 9.5624 8.1934 H 0 0 0 0 0 0 \n 13.4483 9.6617 9.6151 H 0 0 0 0 0 0 \n 11.6543 12.1097 12.8336 H 0 0 0 0 0 0 \n 9.5698 12.3601 14.1259 H 0 0 0 0 0 0 \n 7.3460 12.7378 10.4179 H 0 0 0 0 0 0 \n 9.4302 12.5069 9.1486 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 5 1 0\n 1 28 1 0\n 1 29 1 0\n 2 3 1 0\n 2 30 1 0\n 2 31 1 0\n 3 4 1 0\n 3 32 1 0\n 3 33 1 0\n 4 5 1 0\n 4 6 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 7 1 0\n 6 11 1 0\n 7 8 1 0\n 7 14 1 0\n 7 37 1 0\n 8 9 1 0\n 8 38 1 0\n 8 39 1 0\n 9 10 1 0\n 9 40 1 0\n 9 41 1 0\n 10 11 1 0\n 10 42 1 0\n 10 43 1 0\n 11 12 1 0\n 11 44 1 0\n 12 13 1 0\n";
sdf = sdf + " 12 45 1 0\n 12 46 1 0\n 13 14 1 0\n 13 15 1 0\n 13 47 1 0\n 14 48 1 0\n 14 49 1 0\n 15 16 1 0\n 15 27 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 50 1 0\n 20 21 2 0\n 20 51 1 0\n 21 22 1 0\n 21 24 1 0\n 22 23 2 0\n 22 52 1 0\n 23 53 1 0\n 24 25 2 0\n 24 26 1 0\nM END\n> <title>\n1461618\n> <MMFF94 energy>\n63.883765\n> <dipole moment>\n6.415867\n> <xLogP>\n3.804000\n> <Point Group>\nC1\n> <Moments of Inertia>\n261.3158878.3 742.5009778.3 907.5421148.3 \n> <thermodynamics dE, dH, S, dG, CP>\n360.2593998.3 360.8518378.3 163.8309488.3 312.0056468.3 91.3691798.3 \n\n$$$$\n1922647\n PCMODEL v9.1 1.00000 0.00000\n\n 38 39 0 0 0 0 1 V2000\n 12.9827 6.4989 5.5156 C 0 0 0 0 0 0 \n 11.5612 6.5852 5.9875 C 0 0 0 0 0 0 \n 10.5300 6.0053 5.2398 C 0 0 0 0 0 0 \n 9.2108 6.0599 5.6953 C 0 0 0 0 0 0 \n 8.9073 6.6991 6.9023 C 0 0 0 0 0 0 \n 9.9370 7.2506 7.6692 C 0 0 0 0 0 0 \n 11.2571 7.1931 7.2120 C 0 0 0 0 0 0 \n 7.4974 6.7089 7.3535 C 0 0 0 0 0 0 \n 6.7496 5.7846 7.0524 O 0 0 0 0 0 0 \n 6.9813 7.8026 8.2060 C 0 0 0 0 0 0 \n 7.1630 9.1194 7.9908 C 0 0 0 0 0 0 \n 6.6287 10.1222 8.9754 C 0 0 0 0 0 0 \n 6.8372 11.3254 8.9110 O 0 0 0 0 0 0 \n 5.8988 9.5924 9.9700 O 0 0 0 0 0 0 \n 7.8682 9.6756 6.9135 N 0 0 0 0 0 0 \n 7.1375 10.0645 5.7392 C 0 0 0 0 0 0 \n 6.5999 9.1059 4.8730 C 0 0 0 0 0 0 \n 5.9589 9.5001 3.6977 C 0 0 0 0 0 0 \n 5.8605 10.8520 3.3755 C 0 0 0 0 0 0 \n 6.3721 11.8181 4.2437 C 0 0 0 0 0 0 \n 6.9562 11.4402 5.4562 C 0 0 0 0 0 0 \n 7.4835 12.4249 6.3238 N 0 0 0 0 0 0 \n 5.6161 10.3633 10.5045 H 0 0 0 0 0 0 \n 8.2973 10.5604 7.2162 H 0 0 0 0 0 0 \n 7.2585 12.2195 7.3042 H 0 0 0 0 0 0 \n 7.1501 13.3578 6.0978 H 0 0 0 0 0 0 \n 13.5528 7.3774 5.8355 H 0 0 0 0 0 0 \n 13.0312 6.4613 4.4223 H 0 0 0 0 0 0 \n 13.4577 5.6005 5.9216 H 0 0 0 0 0 0 \n 10.7461 5.5063 4.2976 H 0 0 0 0 0 0 \n 8.4199 5.6028 5.1043 H 0 0 0 0 0 0 \n 9.7361 7.7190 8.6278 H 0 0 0 0 0 0 \n 12.0493 7.6252 7.8197 H 0 0 0 0 0 0 \n 6.3630 7.4441 9.0229 H 0 0 0 0 0 0 \n 6.7030 8.0466 5.0815 H 0 0 0 0 0 0 \n 5.5586 8.7478 3.0226 H 0 0 0 0 0 0 \n 5.3862 11.1550 2.4457 H 0 0 0 0 0 0 \n 6.2906 12.8670 3.9739 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 30 1 0\n 4 5 2 0\n 4 31 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 32 1 0\n 7 33 1 0\n 8 9 2 0\n 8 10 1 0\n";
sdf = sdf + " 10 11 2 0\n 10 34 1 0\n 11 12 1 0\n 11 15 1 0\n 12 13 2 0\n 12 14 1 0\n 14 23 1 0\n 15 16 1 0\n 15 24 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 35 1 0\n 18 19 2 0\n 18 36 1 0\n 19 20 1 0\n 19 37 1 0\n 20 21 2 0\n 20 38 1 0\n 21 22 1 0\n 22 25 1 0\n 22 26 1 0\nM END\n> <title>\n1922647\n> <dipole moment>\n3.949040\n> <xLogP>\n4.375999\n> <Point Group>\nC1\n> <Moments of Inertia>\n232.9835828.3 419.5804448.3 494.6346748.3 \n> <thermodynamics dE, dH, S, dG, CP>\n266.6406868.3 267.2330938.3 148.6126718.3 222.9242408.3 77.4413078.3 \n\n$$$$\n1265332\n PCMODEL v9.1 1.00000 0.00000\n\n 50 52 0 0 0 0 1 V2000\n 14.7183 11.7113 11.0503 C 0 0 0 0 0 0 \n 13.3481 11.2355 10.5913 C 0 0 0 0 0 0 \n 12.9987 9.8814 11.1673 C 0 0 0 0 0 0 \n 12.3728 9.8303 12.4256 C 0 0 0 0 0 0 \n 12.0601 8.6087 13.0216 C 0 0 0 0 0 0 \n 12.3823 7.4196 12.3760 C 0 0 0 0 0 0 \n 13.0015 7.4520 11.1262 C 0 0 0 0 0 0 \n 13.2881 8.6737 10.5067 C 0 0 0 0 0 0 \n 13.9613 8.6903 9.2780 N 0 0 0 0 0 0 \n 13.5898 8.1232 8.0879 C 0 0 0 0 0 0 \n 14.3362 8.2713 7.1141 O 0 0 0 0 0 0 \n 12.3265 7.2909 7.9687 C 0 0 0 0 0 0 \n 11.0628 7.9635 8.3862 N 0 0 0 0 0 0 \n 9.9774 7.0502 8.6477 C 0 0 0 0 0 0 \n 9.4619 6.1994 7.6663 C 0 0 0 0 0 0 \n 8.4015 5.3447 7.9720 C 0 0 0 0 0 0 \n 7.8548 5.3405 9.2551 C 0 0 0 0 0 0 \n 8.3651 6.1919 10.2341 C 0 0 0 0 0 0 \n 9.4255 7.0459 9.9304 C 0 0 0 0 0 0 \n 10.6562 9.3080 7.3977 S 0 0 0 0 0 0 \n 10.2218 8.8140 6.1062 O 0 0 0 0 0 0 \n 11.7180 10.2878 7.4888 O 0 0 0 0 0 0 \n 9.2434 10.0123 8.2254 C 0 0 0 0 0 0 \n 9.4409 10.7615 9.3916 C 0 0 0 0 0 0 \n 8.3410 11.3185 10.0433 C 0 0 0 0 0 0 \n 7.0652 11.1301 9.5192 C 0 0 0 0 0 0 \n 6.8657 10.3980 8.3517 C 0 0 0 0 0 0 \n 7.9605 9.8366 7.6937 C 0 0 0 0 0 0 \n 6.0110 11.6649 10.1486 F 0 0 0 0 0 0 \n 14.7069 9.3661 9.1611 H 0 0 0 0 0 0 \n 14.9391 12.6945 10.6227 H 0 0 0 0 0 0 \n 14.7637 11.7993 12.1411 H 0 0 0 0 0 0 \n 15.5075 11.0201 10.7367 H 0 0 0 0 0 0 \n 13.3100 11.2128 9.4974 H 0 0 0 0 0 0 \n 12.5882 11.9670 10.8938 H 0 0 0 0 0 0 \n 12.1359 10.7508 12.9559 H 0 0 0 0 0 0 \n 11.5833 8.5865 13.9984 H 0 0 0 0 0 0 \n 12.1641 6.4657 12.8494 H 0 0 0 0 0 0 \n 13.2840 6.5117 10.6621 H 0 0 0 0 0 0 \n 12.2362 6.9738 6.9211 H 0 0 0 0 0 0 \n 12.4797 6.3716 8.5452 H 0 0 0 0 0 0 \n 9.8674 6.1992 6.6576 H 0 0 0 0 0 0 \n 7.9987 4.6851 7.2071 H 0 0 0 0 0 0 \n 7.0275 4.6753 9.4909 H 0 0 0 0 0 0 \n 7.9357 6.1935 11.2327 H 0 0 0 0 0 0 \n 9.8154 7.7108 10.6963 H 0 0 0 0 0 0 \n 10.4402 10.9068 9.7916 H 0 0 0 0 0 0 \n 8.4681 11.8987 10.9518 H 0 0 0 0 0 0 \n 5.8602 10.2713 7.9626 H 0 0 0 0 0 0 \n 7.8076 9.2643 6.7815 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 3 1 0\n 2 34 1 0\n 2 35 1 0\n 3 4 2 0\n 3 8 1 0\n";
sdf = sdf + " 4 5 1 0\n 4 36 1 0\n 5 6 2 0\n 5 37 1 0\n 6 7 1 0\n 6 38 1 0\n 7 8 2 0\n 7 39 1 0\n 8 9 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 40 1 0\n 12 41 1 0\n 13 14 1 0\n 13 20 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 42 1 0\n 16 17 2 0\n 16 43 1 0\n 17 18 1 0\n 17 44 1 0\n 18 19 2 0\n 18 45 1 0\n 19 46 1 0\n 20 21 2 0\n 20 22 2 0\n 20 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 47 1 0\n 25 26 2 0\n 25 48 1 0\n 26 27 1 0\n 26 29 1 0\n 27 28 2 0\n 27 49 1 0\n 28 50 1 0\nM END\n> <title>\n1265332\n> <dipole moment>\n6.894529\n> <xLogP>\n6.264000\n> <Point Group>\nC1\n> <Moments of Inertia>\n426.0874948.3 601.7049568.3 677.9940808.3 \n> <thermodynamics dE, dH, S, dG, CP>\n299.7462778.3 300.3386848.3 175.2729958.3 248.0810558.3 101.0770498.3 \n\n$$$$\n1979253\n PCMODEL v9.1 1.00000 0.00000\n\n 40 43 0 0 0 0 1 V2000\n 15.0386 10.5461 3.8453 C 0 0 0 0 0 0 \n 14.9444 10.7351 2.4693 C 0 0 0 0 0 0 \n 13.9599 10.0667 1.7423 C 0 0 0 0 0 0 \n 13.0654 9.2080 2.3922 C 0 0 0 0 0 0 \n 13.1444 9.0152 3.7810 C 0 0 0 0 0 0 \n 14.1471 9.6904 4.4963 C 0 0 0 0 0 0 \n 12.2384 8.1106 4.5079 C 0 0 0 0 0 0 \n 11.4727 8.4236 5.5634 C 0 0 0 0 0 0 \n 10.5654 7.4676 6.2584 C 0 0 0 0 0 0 \n 10.3671 6.2955 6.0261 O 0 0 0 0 0 0 \n 9.9600 8.2873 7.3003 C 0 0 0 0 0 0 \n 10.4944 9.5696 7.1788 C 0 0 0 0 0 0 \n 11.4010 9.6846 6.1512 O 0 0 0 0 0 0 \n 10.1134 10.5866 8.0258 C 0 0 0 0 0 0 \n 9.1798 10.2610 9.0144 C 0 0 0 0 0 0 \n 8.6229 8.9715 9.1324 C 0 0 0 0 0 0 \n 9.0237 7.9559 8.2616 C 0 0 0 0 0 0 \n 8.7214 11.2603 9.8787 O 0 0 0 0 0 0 \n 9.5506 11.4525 10.9674 C 0 0 0 0 0 0 \n 10.5944 10.8662 11.2113 O 0 0 0 0 0 0 \n 8.9830 12.5066 11.8559 C 0 0 0 0 0 0 \n 7.8165 13.2207 11.5371 C 0 0 0 0 0 0 \n 7.3313 14.1968 12.4125 C 0 0 0 0 0 0 \n 8.0084 14.4571 13.5988 C 0 0 0 0 0 0 \n 9.1649 13.7610 13.9295 C 0 0 0 0 0 0 \n 9.6542 12.7852 13.0580 C 0 0 0 0 0 0 \n 7.5391 15.3925 14.4340 F 0 0 0 0 0 0 \n 11.7457 8.3532 1.3215 Br 0 0 0 0 0 0 \n 15.8076 11.0625 4.4148 H 0 0 0 0 0 0 \n 15.6374 11.4017 1.9621 H 0 0 0 0 0 0 \n 13.8952 10.2225 0.6681 H 0 0 0 0 0 0 \n 14.2457 9.5519 5.5715 H 0 0 0 0 0 0 \n 12.1956 7.0938 4.1205 H 0 0 0 0 0 0 \n 10.5234 11.5845 7.9329 H 0 0 0 0 0 0 \n 7.8860 8.7655 9.9045 H 0 0 0 0 0 0 \n 8.6204 6.9512 8.3308 H 0 0 0 0 0 0 \n 7.2730 13.0336 10.6142 H 0 0 0 0 0 0 \n 6.4302 14.7554 12.1768 H 0 0 0 0 0 0 \n";
sdf = sdf + " 9.6778 13.9805 14.8610 H 0 0 0 0 0 0 \n 10.5606 12.2417 13.3208 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 29 1 0\n 2 3 1 0\n 2 30 1 0\n 3 4 2 0\n 3 31 1 0\n 4 5 1 0\n 4 28 1 0\n 5 6 2 0\n 5 7 1 0\n 6 32 1 0\n 7 8 2 0\n 7 33 1 0\n 8 9 1 0\n 8 13 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 2 0\n 11 17 1 0\n 12 13 1 0\n 12 14 1 0\n 14 15 2 0\n 14 34 1 0\n 15 16 1 0\n 15 18 1 0\n 16 17 2 0\n 16 35 1 0\n 17 36 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 37 1 0\n 23 24 2 0\n 23 38 1 0\n 24 25 1 0\n 24 27 1 0\n 25 26 2 0\n 25 39 1 0\n 26 40 1 0\nM END\n> <title>\n1979253\n> <dipole moment>\n4.861992\n> <xLogP>\n7.129000\n> <Point Group>\nC1\n> <Moments of Inertia>\n241.1812598.3 1898.6258548.3 2004.9697278.3 \n> <thermodynamics dE, dH, S, dG, CP>\n305.3159488.3 305.9083568.3 172.6618808.3 254.4292308.3 88.6676648.3 \n\n$$$$\n1449949\n PCMODEL v9.1 1.00000 0.00000\n\n 52 55 0 0 0 0 1 V2000\n 11.8363 7.3927 13.2245 C 0 0 0 0 0 0 \n 13.1178 7.4681 12.3661 C 0 0 0 0 0 0 \n 13.5083 6.0422 11.9257 C 0 0 0 0 0 0 \n 14.2433 7.9958 13.2742 C 0 0 0 0 0 0 \n 12.8457 8.3246 11.1303 C 0 0 0 0 0 0 \n 13.4714 9.4033 10.6057 C 0 0 0 0 0 0 \n 14.6022 10.2198 10.9321 C 0 0 0 0 0 0 \n 14.9416 11.2699 10.1631 C 0 0 0 0 0 0 \n 14.1252 11.5466 8.9279 C 0 0 0 0 0 0 \n 14.4526 12.5070 8.2341 O 0 0 0 0 0 0 \n 13.0450 10.7641 8.5740 N 0 0 0 0 0 0 \n 12.7299 9.7685 9.3355 C 0 0 0 0 0 0 \n 11.7072 8.8340 9.2045 N 0 0 0 0 0 0 \n 11.7277 8.0087 10.3144 N 0 0 0 0 0 0 \n 10.4816 8.9286 8.5012 C 0 0 0 0 0 0 \n 9.3701 8.1204 8.8172 C 0 0 0 0 0 0 \n 8.1643 8.2137 8.1094 C 0 0 0 0 0 0 \n 8.0453 9.1198 7.0628 C 0 0 0 0 0 0 \n 9.1213 9.9279 6.7193 C 0 0 0 0 0 0 \n 10.3243 9.8278 7.4309 C 0 0 0 0 0 0 \n 6.5672 9.2383 6.1930 Cl 0 0 0 0 0 0 \n 16.1209 12.1587 10.4357 C 0 0 0 0 0 0 \n 15.8126 13.5472 10.7684 N 0 0 0 0 0 0 \n 15.0512 13.6989 12.0057 C 0 0 0 0 0 0 \n 14.8570 15.1547 12.3193 C 0 0 0 0 0 0 \n 15.8151 16.1461 12.4244 C 0 0 0 0 0 0 \n 15.2546 17.4153 12.7451 C 0 0 0 0 0 0 \n 13.8863 17.3528 12.8813 C 0 0 0 0 0 0 \n 13.2865 15.7727 12.6235 S 0 0 0 0 0 0 \n 11.6721 7.0124 10.1012 H 0 0 0 0 0 0 \n 15.2896 13.9637 9.9924 H 0 0 0 0 0 0 \n 11.9997 6.7943 14.1284 H 0 0 0 0 0 0 \n 11.5129 8.3913 13.5414 H 0 0 0 0 0 0 \n 11.0050 6.9294 12.6806 H 0 0 0 0 0 0 \n 13.7442 5.4125 12.7919 H 0 0 0 0 0 0 \n 12.6998 5.5443 11.3791 H 0 0 0 0 0 0 \n";
sdf = sdf + " 14.3914 6.0561 11.2760 H 0 0 0 0 0 0 \n 14.3477 7.3752 14.1727 H 0 0 0 0 0 0 \n 15.2135 7.9759 12.7660 H 0 0 0 0 0 0 \n 14.0412 9.0174 13.6145 H 0 0 0 0 0 0 \n 15.1855 9.9956 11.8151 H 0 0 0 0 0 0 \n 9.4151 7.4097 9.6380 H 0 0 0 0 0 0 \n 7.3269 7.5790 8.3866 H 0 0 0 0 0 0 \n 9.0416 10.6394 5.9015 H 0 0 0 0 0 0 \n 11.1445 10.4710 7.1198 H 0 0 0 0 0 0 \n 16.7405 11.7356 11.2372 H 0 0 0 0 0 0 \n 16.7700 12.1584 9.5510 H 0 0 0 0 0 0 \n 15.5949 13.2407 12.8411 H 0 0 0 0 0 0 \n 14.0813 13.1942 11.9262 H 0 0 0 0 0 0 \n 16.8714 15.9632 12.2646 H 0 0 0 0 0 0 \n 15.8261 18.3272 12.8655 H 0 0 0 0 0 0 \n 13.2067 18.1595 13.1185 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 35 1 0\n 3 36 1 0\n 3 37 1 0\n 4 38 1 0\n 4 39 1 0\n 4 40 1 0\n 5 6 2 0\n 5 14 1 0\n 6 7 1 0\n 6 12 1 0\n 7 8 2 0\n 7 41 1 0\n 8 9 1 0\n 8 22 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 13 15 1 0\n 14 30 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 42 1 0\n 17 18 2 0\n 17 43 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 44 1 0\n 20 45 1 0\n 22 23 1 0\n 22 46 1 0\n 22 47 1 0\n 23 24 1 0\n 23 31 1 0\n 24 25 1 0\n 24 48 1 0\n 24 49 1 0\n 25 26 2 0\n 25 29 1 0\n 26 27 1 0\n 26 50 1 0\n 27 28 2 0\n 27 51 1 0\n 28 29 1 0\n 28 52 1 0\nM END\n> <title>\n1449949\n> <MMFF94 energy>\n79.683098\n\n$$$$\n493228\n PCMODEL v9.1 1.00000 0.00000\n\n 28 29 0 0 0 0 1 V2000\n 1.6425 7.3486 5.4095 C 0 0 0 0 0 0 \n 2.7157 6.4016 4.9631 C 0 0 0 0 0 0 \n 3.8953 6.4512 5.6177 N 0 0 0 0 0 0 \n 4.8830 5.6271 5.2341 C 0 0 0 0 0 0 \n 4.7409 4.6978 4.1824 C 0 0 0 0 0 0 \n 5.8575 3.8990 3.8352 C 0 0 0 0 0 0 \n 7.0704 4.0016 4.5213 C 0 0 0 0 0 0 \n 7.1929 4.9074 5.5659 C 0 0 0 0 0 0 \n 6.0968 5.7055 5.9039 C 0 0 0 0 0 0 \n 8.3110 5.1147 6.3251 O 0 0 0 0 0 0 \n 9.4669 4.3557 5.9936 C 0 0 0 0 0 0 \n 3.4799 4.6319 3.5283 C 0 0 0 0 0 0 \n 2.4754 5.5216 3.9196 C 0 0 0 0 0 0 \n 3.2852 3.7090 2.4500 N 0 0 0 0 0 0 \n 2.0328 3.6694 1.8033 N 0 0 0 0 0 0 \n 3.6321 2.7925 2.7544 H 0 0 0 0 0 0 \n 1.8794 4.5578 1.3163 H 0 0 0 0 0 0 \n 2.0493 2.9729 1.0534 H 0 0 0 0 0 0 \n";
sdf = sdf + " 1.3639 8.0173 4.5892 H 0 0 0 0 0 0 \n 1.9871 7.9625 6.2479 H 0 0 0 0 0 0 \n 0.7586 6.7919 5.7359 H 0 0 0 0 0 0 \n 5.7973 3.1948 3.0091 H 0 0 0 0 0 0 \n 7.8918 3.3648 4.2111 H 0 0 0 0 0 0 \n 6.1947 6.4211 6.7177 H 0 0 0 0 0 0 \n 10.2676 4.6485 6.6796 H 0 0 0 0 0 0 \n 9.2874 3.2841 6.1291 H 0 0 0 0 0 0 \n 9.8042 4.5746 4.9750 H 0 0 0 0 0 0 \n 1.5029 5.5163 3.4412 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 19 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 2 0\n 2 13 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 12 1 0\n 6 7 2 0\n 6 22 1 0\n 7 8 1 0\n 7 23 1 0\n 8 9 2 0\n 8 10 1 0\n 9 24 1 0\n 10 11 1 0\n 11 25 1 0\n 11 26 1 0\n 11 27 1 0\n 12 13 2 0\n 12 14 1 0\n 13 28 1 0\n 14 15 1 0\n 14 16 1 0\n 15 17 1 0\n 15 18 1 0\nM END\n> <title>\n493228\n> <dipole moment>\n4.858446\n> <xLogP>\n5.211000\n> <Point Group>\nC1\n> <Moments of Inertia>\n78.8236698.3 224.2713328.3 301.5490428.3 \n> <thermodynamics dE, dH, S, dG, CP>\n219.7352758.3 220.3276988.3 116.6646128.3 185.5441448.3 54.9837498.3 \n\n$$$$\n516263\n PCMODEL v9.1 1.00000 0.00000\n\n 92 96 0 0 0 0 1 V2000\n 21.6710 22.3532 19.1390 C 0 0 0 0 0 0 \n 21.9238 20.8951 19.4761 C 0 0 0 0 0 0 \n 21.6222 20.5926 20.8640 N 0 0 0 0 0 0 \n 20.4282 20.1815 21.4084 C 0 0 0 0 0 0 \n 20.7039 19.9503 22.7424 C 0 0 0 0 0 0 \n 22.0681 20.2762 22.9162 C 0 0 0 0 0 0 \n 22.6154 20.6962 21.7690 N 0 0 0 0 0 0 \n 22.8740 20.2220 24.1707 C 0 0 0 0 0 0 \n 23.3736 18.7987 24.2895 C 0 0 0 0 0 0 \n 24.4758 18.3685 23.5329 C 0 0 0 0 0 0 \n 24.9530 17.0528 23.6254 C 0 0 0 0 0 0 \n 24.2991 16.1542 24.4837 C 0 0 0 0 0 0 \n 23.1892 16.5569 25.2446 C 0 0 0 0 0 0 \n 22.7419 17.8845 25.1457 C 0 0 0 0 0 0 \n 22.5039 15.5898 26.1807 C 0 0 0 0 0 0 \n 22.6282 14.2900 25.7935 F 0 0 0 0 0 0 \n 23.0027 15.6543 27.4454 F 0 0 0 0 0 0 \n 21.1653 15.8173 26.2938 F 0 0 0 0 0 0 \n 26.1211 16.6038 22.7804 C 0 0 0 0 0 0 \n 25.7308 16.1258 21.5672 F 0 0 0 0 0 0 \n 26.8406 15.6026 23.3616 F 0 0 0 0 0 0 \n 27.0147 17.5992 22.5246 F 0 0 0 0 0 0 \n 19.1559 20.0115 20.6245 C 0 0 0 0 0 0 \n 17.9437 20.6655 21.3165 C 0 0 0 0 0 0 \n 16.6229 19.9489 21.0030 C 0 0 0 0 0 0 \n 16.6357 19.4508 19.6278 N 0 0 0 0 0 0 \n 17.6329 18.3765 19.4578 C 0 0 0 0 0 0 \n 18.8715 18.5344 20.3496 C 0 0 0 0 0 0 \n 15.2994 19.0358 19.1772 C 0 0 0 0 0 0 \n 15.2071 18.8263 17.6559 C 0 0 0 0 0 0 \n 13.7975 18.4019 17.2356 C 0 0 0 0 0 0 \n 13.8229 18.6900 15.7989 N 0 0 0 0 0 0 \n 14.3965 20.0371 15.6972 C 0 0 0 0 0 0 \n 15.4492 20.1082 16.8255 C 0 0 0 0 0 0 \n 16.8691 20.2514 16.3124 C 0 0 0 0 0 0 \n 17.4208 19.3377 15.4022 C 0 0 0 0 0 0 \n 18.7300 19.4974 14.9586 C 0 0 0 0 0 0 \n 19.5143 20.5558 15.4003 C 0 0 0 0 0 0 \n 18.9813 21.4699 16.3051 C 0 0 0 0 0 0 \n 17.6690 21.3160 16.7607 C 0 0 0 0 0 0 \n 19.2435 18.6163 14.0902 F 0 0 0 0 0 0 \n 12.5604 18.4929 15.0479 C 0 0 0 0 0 0 \n";
sdf = sdf + " 11.3197 18.9668 15.8437 C 0 0 0 0 0 0 \n 10.7056 18.2990 16.6632 O 0 0 0 0 0 0 \n 10.9715 20.2533 15.5839 O 0 0 0 0 0 0 \n 12.4055 17.0582 14.4218 C 0 0 0 0 0 0 \n 12.4294 15.9113 15.4468 C 0 0 0 0 0 0 \n 13.5629 16.8139 13.4230 C 0 0 0 0 0 0 \n 11.0836 16.9739 13.6261 C 0 0 0 0 0 0 \n 11.5441 20.6962 14.9308 H 0 0 0 0 0 0 \n 22.2868 23.0132 19.7591 H 0 0 0 0 0 0 \n 21.9129 22.5475 18.0898 H 0 0 0 0 0 0 \n 20.6231 22.6238 19.3042 H 0 0 0 0 0 0 \n 22.9762 20.6415 19.3036 H 0 0 0 0 0 0 \n 21.3267 20.2325 18.8419 H 0 0 0 0 0 0 \n 20.0142 19.5921 23.4936 H 0 0 0 0 0 0 \n 22.2620 20.4965 25.0376 H 0 0 0 0 0 0 \n 23.7194 20.9193 24.1402 H 0 0 0 0 0 0 \n 24.9594 19.0710 22.8512 H 0 0 0 0 0 0 \n 24.6569 15.1256 24.5567 H 0 0 0 0 0 0 \n 21.8844 18.2044 25.7382 H 0 0 0 0 0 0 \n 19.2666 20.5120 19.6540 H 0 0 0 0 0 0 \n 18.0583 20.7012 22.4063 H 0 0 0 0 0 0 \n 17.8826 21.7115 20.9868 H 0 0 0 0 0 0 \n 15.8106 20.6708 21.1525 H 0 0 0 0 0 0 \n 16.4525 19.1295 21.7136 H 0 0 0 0 0 0 \n 17.1979 17.3897 19.6626 H 0 0 0 0 0 0 \n 17.9633 18.3684 18.4136 H 0 0 0 0 0 0 \n 18.7093 18.0037 21.2978 H 0 0 0 0 0 0 \n 19.7310 18.0524 19.8673 H 0 0 0 0 0 0 \n 14.9828 18.1238 19.7004 H 0 0 0 0 0 0 \n 14.5732 19.8131 19.4508 H 0 0 0 0 0 0 \n 15.8991 18.0282 17.3547 H 0 0 0 0 0 0 \n 13.6290 17.3478 17.4656 H 0 0 0 0 0 0 \n 13.0480 19.0003 17.7676 H 0 0 0 0 0 0 \n 13.6340 20.8028 15.8854 H 0 0 0 0 0 0 \n 14.8106 20.2183 14.6997 H 0 0 0 0 0 0 \n 15.2046 20.9889 17.4358 H 0 0 0 0 0 0 \n 16.8427 18.4937 15.0352 H 0 0 0 0 0 0 \n 20.5309 20.6597 15.0362 H 0 0 0 0 0 0 \n 19.5833 22.3027 16.6582 H 0 0 0 0 0 0 \n 17.2749 22.0304 17.4816 H 0 0 0 0 0 0 \n 12.6122 19.1493 14.1658 H 0 0 0 0 0 0 \n 13.4125 15.8087 15.9162 H 0 0 0 0 0 0 \n 12.2161 14.9513 14.9609 H 0 0 0 0 0 0 \n 11.6826 16.0440 16.2338 H 0 0 0 0 0 0 \n 14.5367 16.8156 13.9248 H 0 0 0 0 0 0 \n 13.5850 17.5852 12.6449 H 0 0 0 0 0 0 \n 13.4555 15.8443 12.9228 H 0 0 0 0 0 0 \n 10.2096 17.0380 14.2825 H 0 0 0 0 0 0 \n 11.0086 16.0251 13.0820 H 0 0 0 0 0 0 \n 11.0129 17.7820 12.8893 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 51 1 0\n 1 52 1 0\n 1 53 1 0\n 2 3 1 0\n 2 54 1 0\n 2 55 1 0\n 3 4 1 0\n 3 7 1 0\n 4 5 2 0\n 4 23 1 0\n 5 6 1 0\n 5 56 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 57 1 0\n 8 58 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 59 1 0\n 11 12 2 0\n 11 19 1 0\n 12 13 1 0\n 12 60 1 0\n 13 14 2 0\n 13 15 1 0\n 14 61 1 0\n 15 16 1 0\n 15 17 1 0\n 15 18 1 0\n 19 20 1 0\n 19 21 1 0\n 19 22 1 0\n 23 24 1 0\n 23 28 1 0\n 23 62 1 0\n 24 25 1 0\n 24 63 1 0\n 24 64 1 0\n 25 26 1 0\n 25 65 1 0\n 25 66 1 0\n 26 27 1 0\n 26 29 1 0\n 27 28 1 0\n 27 67 1 0\n 27 68 1 0\n 28 69 1 0\n";
sdf = sdf + " 28 70 1 0\n 29 30 1 0\n 29 71 1 0\n 29 72 1 0\n 30 31 1 0\n 30 34 1 0\n 30 73 1 0\n 31 32 1 0\n 31 74 1 0\n 31 75 1 0\n 32 33 1 0\n 32 42 1 0\n 33 34 1 0\n 33 76 1 0\n 33 77 1 0\n 34 35 1 0\n 34 78 1 0\n 35 36 2 0\n 35 40 1 0\n 36 37 1 0\n 36 79 1 0\n 37 38 2 0\n 37 41 1 0\n 38 39 1 0\n 38 80 1 0\n 39 40 2 0\n 39 81 1 0\n 40 82 1 0\n 42 43 1 0\n 42 46 1 0\n 42 83 1 0\n 43 44 2 0\n 43 45 1 0\n 45 50 1 0\n 46 47 1 0\n 46 48 1 0\n 46 49 1 0\n 47 84 1 0\n 47 85 1 0\n 47 86 1 0\n 48 87 1 0\n 48 88 1 0\n 48 89 1 0\n 49 90 1 0\n 49 91 1 0\n 49 92 1 0\nM END\n> <title>\n516263\n> <dipole moment>\n5.679151\n> <xLogP>\n9.181999\n> <Point Group>\nC1\n> <Moments of Inertia>\n876.8676768.3 4287.9487308.3 4535.3520518.3 \n> <thermodynamics dE, dH, S, dG, CP>\n684.7335828.3 685.3259898.3 287.5037238.3 599.6068128.3 179.9355478.3 \n\n$$$$\n744788\n PCMODEL v9.1 1.00000 0.00000\n\n 36 38 0 0 0 0 1 V2000\n 10.0229 12.3886 5.8966 C 0 0 0 0 0 0 \n 8.7659 12.9532 5.6957 C 0 0 0 0 0 0 \n 7.6324 12.1388 5.6726 C 0 0 0 0 0 0 \n 7.7508 10.7548 5.8503 C 0 0 0 0 0 0 \n 9.0127 10.1856 6.0524 C 0 0 0 0 0 0 \n 10.1474 11.0097 6.0752 C 0 0 0 0 0 0 \n 9.1850 8.7343 6.2413 C 0 0 0 0 0 0 \n 10.3490 8.2107 6.4720 N 0 0 0 0 0 0 \n 10.3442 6.8563 6.6265 N 0 0 0 0 0 0 \n 11.4794 6.1950 7.0716 C 0 0 0 0 0 0 \n 12.5653 6.7234 7.3072 O 0 0 0 0 0 0 \n 11.2727 4.6990 7.2256 C 0 0 0 0 0 0 \n 10.5142 4.2967 8.8260 S 0 0 0 0 0 0 \n 8.8636 4.6935 8.5353 C 0 0 0 0 0 0 \n 8.3420 5.1777 7.4324 N 0 0 0 0 0 0 \n 7.0050 5.3350 7.7234 C 0 0 0 0 0 0 \n 5.9648 5.8193 6.9176 C 0 0 0 0 0 0 \n 4.6758 5.8939 7.4607 C 0 0 0 0 0 0 \n 4.4272 5.4920 8.7757 C 0 0 0 0 0 0 \n 5.4520 5.0039 9.5949 C 0 0 0 0 0 0 \n 6.7273 4.9425 9.0306 C 0 0 0 0 0 0 \n 7.9399 4.5345 9.5247 N 0 0 0 0 0 0 \n 6.2917 9.8277 5.8078 Cl 0 0 0 0 0 0 \n 9.4501 6.3574 6.6574 H 0 0 0 0 0 0 \n 8.1317 4.1873 10.4525 H 0 0 0 0 0 0 \n 10.9094 13.0186 5.9153 H 0 0 0 0 0 0 \n 8.6683 14.0275 5.5575 H 0 0 0 0 0 0 \n 6.6561 12.5916 5.5151 H 0 0 0 0 0 0 \n 11.1372 10.5824 6.2318 H 0 0 0 0 0 0 \n 8.2877 8.0963 6.1816 H 0 0 0 0 0 0 \n 10.6827 4.3034 6.3922 H 0 0 0 0 0 0 \n 12.2542 4.2156 7.1768 H 0 0 0 0 0 0 \n 6.1571 6.1308 5.8968 H 0 0 0 0 0 0 \n 3.8592 6.2709 6.8488 H 0 0 0 0 0 0 \n 3.4155 5.5606 9.1719 H 0 0 0 0 0 0 \n";
sdf = sdf + " 5.2569 4.6937 10.6157 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 26 1 0\n 2 3 1 0\n 2 27 1 0\n 3 4 2 0\n 3 28 1 0\n 4 5 1 0\n 4 23 1 0\n 5 6 2 0\n 5 7 1 0\n 6 29 1 0\n 7 8 2 0\n 7 30 1 0\n 8 9 1 0\n 9 10 1 0\n 9 24 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 31 1 0\n 12 32 1 0\n 13 14 1 0\n 14 15 2 0\n 14 22 1 0\n 15 16 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 33 1 0\n 18 19 2 0\n 18 34 1 0\n 19 20 1 0\n 19 35 1 0\n 20 21 2 0\n 20 36 1 0\n 21 22 1 0\n 22 25 1 0\nM END\n> <title>\n744788\n> <dipole moment>\n6.559686\n> <xLogP>\n8.694000\n> <Point Group>\nC1\n> <Moments of Inertia>\n301.6403208.3 545.6953748.3 803.4695438.3 \n> <thermodynamics dE, dH, S, dG, CP>\n239.4167028.3 240.0091258.3 152.8252568.3 194.4442758.3 77.4368828.3 \n\n$$$$\n1233067\n PCMODEL v9.1 1.00000 0.00000\n\n 47 49 0 0 0 0 1 V2000\n 12.3668 6.1666 6.1984 C 0 0 0 0 0 0 \n 10.8473 6.2019 6.2137 C 0 0 0 0 0 0 \n 10.3319 6.5962 4.9344 O 0 0 0 0 0 0 \n 10.3759 7.9472 4.6966 C 0 0 0 0 0 0 \n 10.9372 8.3513 3.4816 C 0 0 0 0 0 0 \n 11.0130 9.7051 3.1600 C 0 0 0 0 0 0 \n 10.5134 10.6590 4.0502 C 0 0 0 0 0 0 \n 9.9306 10.2595 5.2605 C 0 0 0 0 0 0 \n 9.8389 8.8960 5.5663 C 0 0 0 0 0 0 \n 9.3742 11.2808 6.1575 C 0 0 0 0 0 0 \n 9.6764 11.5336 7.4420 C 0 0 0 0 0 0 \n 10.6881 10.8475 8.3015 C 0 0 0 0 0 0 \n 11.3700 9.9003 7.9332 O 0 0 0 0 0 0 \n 10.7327 11.4279 9.5598 N 0 0 0 0 0 0 \n 9.8583 12.4636 9.7865 C 0 0 0 0 0 0 \n 9.6137 13.2050 10.8140 N 0 0 0 0 0 0 \n 10.2605 13.0829 12.0402 C 0 0 0 0 0 0 \n 11.3633 13.8877 12.3348 C 0 0 0 0 0 0 \n 11.9961 13.8058 13.5809 C 0 0 0 0 0 0 \n 11.5145 12.9284 14.5523 C 0 0 0 0 0 0 \n 10.3919 12.1464 14.2690 C 0 0 0 0 0 0 \n 9.7591 12.2330 13.0263 C 0 0 0 0 0 0 \n 12.0366 12.7463 15.8026 O 0 0 0 0 0 0 \n 13.1317 13.5763 16.1695 C 0 0 0 0 0 0 \n 8.9141 12.7890 8.3402 S 0 0 0 0 0 0 \n 11.6765 10.9024 10.5268 C 0 0 0 0 0 0 \n 11.7097 10.2424 1.6761 Cl 0 0 0 0 0 0 \n 11.4152 7.3962 2.6217 O 0 0 0 0 0 0 \n 11.2143 6.5388 3.0432 H 0 0 0 0 0 0 \n 12.7830 7.1685 6.0530 H 0 0 0 0 0 0 \n 12.7530 5.7655 7.1399 H 0 0 0 0 0 0 \n 12.7297 5.5448 5.3733 H 0 0 0 0 0 0 \n 10.4722 6.8194 7.0360 H 0 0 0 0 0 0 \n 10.4749 5.1877 6.3958 H 0 0 0 0 0 0 \n 10.5782 11.7143 3.7949 H 0 0 0 0 0 0 \n 9.3442 8.5822 6.4805 H 0 0 0 0 0 0 \n 8.6278 11.9062 5.6683 H 0 0 0 0 0 0 \n 11.7300 14.5888 11.5894 H 0 0 0 0 0 0 \n 12.8531 14.4462 13.7597 H 0 0 0 0 0 0 \n 9.9987 11.4740 15.0278 H 0 0 0 0 0 0 \n 8.8715 11.6382 12.8300 H 0 0 0 0 0 0 \n 14.0025 13.3825 15.5347 H 0 0 0 0 0 0 \n";
sdf = sdf + " 12.8514 14.6346 16.1453 H 0 0 0 0 0 0 \n 13.4087 13.3290 17.1989 H 0 0 0 0 0 0 \n 12.3051 10.1164 10.0993 H 0 0 0 0 0 0 \n 11.1273 10.4762 11.3692 H 0 0 0 0 0 0 \n 12.3304 11.7061 10.8715 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 1 0\n 2 33 1 0\n 2 34 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 28 1 0\n 6 7 2 0\n 6 27 1 0\n 7 8 1 0\n 7 35 1 0\n 8 9 2 0\n 8 10 1 0\n 9 36 1 0\n 10 11 2 0\n 10 37 1 0\n 11 12 1 0\n 11 25 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 26 1 0\n 15 16 2 0\n 15 25 1 0\n 16 17 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 38 1 0\n 19 20 2 0\n 19 39 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 40 1 0\n 22 41 1 0\n 23 24 1 0\n 24 42 1 0\n 24 43 1 0\n 24 44 1 0\n 26 45 1 0\n 26 46 1 0\n 26 47 1 0\n 28 29 1 0\nM END\n> <title>\n1233067\n> <MMFF energy>\n11.920338\n> <dipole moment>\n5.697035\n> <xLogP>\n6.239000\n> <Point Group>\nC1\n> <Moments of Inertia>\n241.7415628.3 1546.7495128.3 1656.7181408.3 \n> <thermodynamics dE, dH, S, dG, CP>\n251.8987278.3 252.4911508.3 188.5309308.3 196.2806558.3 100.8261348.3 \n\n$$$$\n1002305\n PCMODEL v9.1 1.00000 0.00000\n\n 68 71 0 0 0 0 1 V2000\n 15.0765 18.1380 19.0289 C 0 0 0 0 0 0 \n 16.1568 18.1802 17.9607 C 0 0 0 0 0 0 \n 16.4248 19.5371 17.4737 N 0 0 0 0 0 0 \n 17.3436 20.3701 18.2514 C 0 0 0 0 0 0 \n 16.6299 21.3393 19.1829 C 0 0 0 0 0 0 \n 15.7986 20.1177 16.3694 C 0 0 0 0 0 0 \n 16.0173 21.2874 16.0378 O 0 0 0 0 0 0 \n 14.8003 19.2801 15.5689 C 0 0 0 0 0 0 \n 15.5001 18.3010 14.8085 O 0 0 0 0 0 0 \n 14.7321 17.2764 14.3246 C 0 0 0 0 0 0 \n 15.2873 15.9902 14.2930 C 0 0 0 0 0 0 \n 14.5180 14.9046 13.8592 C 0 0 0 0 0 0 \n 13.2030 15.0826 13.4002 C 0 0 0 0 0 0 \n 12.6782 16.3858 13.3847 C 0 0 0 0 0 0 \n 13.4346 17.4696 13.8423 C 0 0 0 0 0 0 \n 12.4094 13.8758 12.9172 C 0 0 0 0 0 0 \n 11.9325 14.0056 11.4758 C 0 0 0 0 0 0 \n 10.6185 14.0926 11.1388 C 0 0 0 0 0 0 \n 9.6003 14.0629 12.1064 O 0 0 0 0 0 0 \n 9.9611 13.8617 13.3727 C 0 0 0 0 0 0 \n 11.2488 13.7583 13.8428 C 0 0 0 0 0 0 \n 11.1187 13.5093 15.2207 C 0 0 0 0 0 0 \n 9.8347 13.4918 15.5944 N 0 0 0 0 0 0 \n 9.1092 13.7059 14.4528 N 0 0 0 0 0 0 \n 7.6832 13.7332 14.5125 C 0 0 0 0 0 0 \n";
sdf = sdf + " 6.8920 13.9477 13.3782 C 0 0 0 0 0 0 \n 5.4951 13.9610 13.4827 C 0 0 0 0 0 0 \n 4.8664 13.7504 14.7141 C 0 0 0 0 0 0 \n 5.6554 13.5522 15.8503 C 0 0 0 0 0 0 \n 7.0498 13.5391 15.7512 C 0 0 0 0 0 0 \n 3.3715 13.7892 14.8289 C 0 0 0 0 0 0 \n 12.1878 13.2935 16.2267 C 0 0 0 0 0 0 \n 10.1264 14.2132 9.8585 N 0 0 0 0 0 0 \n 12.9318 13.9975 10.4609 C 0 0 0 0 0 0 \n 13.7457 13.9986 9.6343 N 0 0 0 0 0 0 \n 16.5422 15.6594 14.7376 O 0 0 0 0 0 0 \n 17.5777 16.5115 14.2505 C 0 0 0 0 0 0 \n 10.7683 14.6084 9.1747 H 0 0 0 0 0 0 \n 9.2076 14.6481 9.8375 H 0 0 0 0 0 0 \n 15.4063 18.6362 19.9448 H 0 0 0 0 0 0 \n 14.1583 18.6272 18.6898 H 0 0 0 0 0 0 \n 14.8387 17.1006 19.2845 H 0 0 0 0 0 0 \n 15.8534 17.5391 17.1319 H 0 0 0 0 0 0 \n 17.0905 17.7566 18.3475 H 0 0 0 0 0 0 \n 18.0209 19.7255 18.8219 H 0 0 0 0 0 0 \n 17.9648 20.9433 17.5529 H 0 0 0 0 0 0 \n 16.0233 20.8118 19.9234 H 0 0 0 0 0 0 \n 17.3606 21.9516 19.7205 H 0 0 0 0 0 0 \n 15.9669 22.0123 18.6305 H 0 0 0 0 0 0 \n 14.2718 19.9645 14.8945 H 0 0 0 0 0 0 \n 14.0729 18.8333 16.2564 H 0 0 0 0 0 0 \n 14.9678 13.9134 13.8756 H 0 0 0 0 0 0 \n 11.6678 16.5731 13.0240 H 0 0 0 0 0 0 \n 12.9899 18.4595 13.8015 H 0 0 0 0 0 0 \n 13.0113 12.9609 13.0051 H 0 0 0 0 0 0 \n 7.3146 14.1077 12.3934 H 0 0 0 0 0 0 \n 4.8999 14.1339 12.5882 H 0 0 0 0 0 0 \n 5.1926 13.4032 16.8235 H 0 0 0 0 0 0 \n 7.6303 13.3742 16.6576 H 0 0 0 0 0 0 \n 3.0199 13.0444 15.5507 H 0 0 0 0 0 0 \n 3.0463 14.7821 15.1542 H 0 0 0 0 0 0 \n 2.8955 13.5613 13.8695 H 0 0 0 0 0 0 \n 13.0162 12.7212 15.7973 H 0 0 0 0 0 0 \n 11.8129 12.7368 17.0920 H 0 0 0 0 0 0 \n 12.5759 14.2542 16.5794 H 0 0 0 0 0 0 \n 18.4884 15.9100 14.1688 H 0 0 0 0 0 0 \n 17.7768 17.3120 14.9688 H 0 0 0 0 0 0 \n 17.3602 16.9201 13.2570 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 40 1 0\n 1 41 1 0\n 1 42 1 0\n 2 3 1 0\n 2 43 1 0\n 2 44 1 0\n 3 4 1 0\n 3 6 1 0\n 4 5 1 0\n 4 45 1 0\n 4 46 1 0\n 5 47 1 0\n 5 48 1 0\n 5 49 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 50 1 0\n 8 51 1 0\n 9 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 36 1 0\n 12 13 2 0\n 12 52 1 0\n 13 14 1 0\n 13 16 1 0\n 14 15 2 0\n 14 53 1 0\n 15 54 1 0\n 16 17 1 0\n 16 21 1 0\n 16 55 1 0\n 17 18 2 0\n 17 34 1 0\n 18 19 1 0\n 18 33 1 0\n 19 20 1 0\n 20 21 2 0\n 20 24 1 0\n 21 22 1 0\n 22 23 2 0\n 22 32 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 56 1 0\n 27 28 2 0\n 27 57 1 0\n 28 29 1 0\n 28 31 1 0\n 29 30 2 0\n 29 58 1 0\n";
sdf = sdf + " 30 59 1 0\n 31 60 1 0\n 31 61 1 0\n 31 62 1 0\n 32 63 1 0\n 32 64 1 0\n 32 65 1 0\n 33 38 1 0\n 33 39 1 0\n 34 35 3 0\n 36 37 1 0\n 37 66 1 0\n 37 67 1 0\n 37 68 1 0\nM END\n> <title>\n1002305\n> <dipole moment>\n3.978897\n> <xLogP>\n8.912001\n> <Point Group>\nC1\n> <Moments of Inertia>\n551.8921518.3 1799.4576428.3 2112.9233408.3 \n> <thermodynamics dE, dH, S, dG, CP>\n472.0333868.3 472.6257938.3 229.3004158.3 404.2598888.3 136.6177068.3 \n\n$$$$\n1778882\n PCMODEL v9.1 1.00000 0.00000\n\n 44 47 0 0 0 0 1 V2000\n 12.2183 9.6666 13.4293 C 0 0 0 0 0 0 \n 12.8151 10.6760 14.1847 C 0 0 0 0 0 0 \n 13.0278 11.9358 13.6224 C 0 0 0 0 0 0 \n 12.6288 12.1858 12.3075 C 0 0 0 0 0 0 \n 12.0544 11.1694 11.5429 C 0 0 0 0 0 0 \n 11.8422 9.9114 12.1087 C 0 0 0 0 0 0 \n 12.8375 13.4422 11.7229 N 0 0 0 0 0 0 \n 12.1739 14.6021 12.0370 C 0 0 0 0 0 0 \n 12.3022 15.5831 11.3023 O 0 0 0 0 0 0 \n 11.3257 14.6542 13.2921 C 0 0 0 0 0 0 \n 10.1469 15.6060 13.0967 C 0 0 0 0 0 0 \n 8.8879 15.4025 14.4092 S 0 0 0 0 0 0 \n 8.3807 13.7585 14.0853 C 0 0 0 0 0 0 \n 8.3991 13.2461 12.8762 N 0 0 0 0 0 0 \n 8.1372 11.8949 12.8874 N 0 0 0 0 0 0 \n 7.8850 11.4282 14.0919 C 0 0 0 0 0 0 \n 7.9251 12.6565 15.3097 S 0 0 0 0 0 0 \n 7.6581 10.1387 14.4465 N 0 0 0 0 0 0 \n 7.9387 9.0182 13.7049 C 0 0 0 0 0 0 \n 8.5047 7.9951 14.2918 N 0 0 0 0 0 0 \n 8.8072 6.7939 13.2172 S 0 0 0 0 0 0 \n 7.9881 5.6409 13.5183 O 0 0 0 0 0 0 \n 10.2291 6.7013 12.9666 O 0 0 0 0 0 0 \n 8.0951 7.5948 11.8518 C 0 0 0 0 0 0 \n 7.9417 7.0983 10.5707 C 0 0 0 0 0 0 \n 7.2630 7.9056 9.6601 C 0 0 0 0 0 0 \n 6.7482 9.1518 10.0604 C 0 0 0 0 0 0 \n 6.9142 9.6152 11.3737 C 0 0 0 0 0 0 \n 7.6240 8.8287 12.2644 C 0 0 0 0 0 0 \n 13.2119 13.4574 10.7806 H 0 0 0 0 0 0 \n 7.7937 9.9653 15.4382 H 0 0 0 0 0 0 \n 12.0566 8.6812 13.8627 H 0 0 0 0 0 0 \n 13.1242 10.4758 15.2074 H 0 0 0 0 0 0 \n 13.5122 12.7097 14.2112 H 0 0 0 0 0 0 \n 11.7493 11.3496 10.5158 H 0 0 0 0 0 0 \n 11.3891 9.1166 11.5210 H 0 0 0 0 0 0 \n 10.9646 13.6537 13.5307 H 0 0 0 0 0 0 \n 11.9614 14.9917 14.1185 H 0 0 0 0 0 0 \n 9.6702 15.4611 12.1206 H 0 0 0 0 0 0 \n 10.4969 16.6438 13.1266 H 0 0 0 0 0 0 \n 8.3212 6.1207 10.2919 H 0 0 0 0 0 0 \n 7.1143 7.5654 8.6369 H 0 0 0 0 0 0 \n 6.2053 9.7632 9.3411 H 0 0 0 0 0 0 \n 6.4805 10.5664 11.6619 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 32 1 0\n 2 3 1 0\n 2 33 1 0\n 3 4 2 0\n 3 34 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 35 1 0\n 6 36 1 0\n 7 8 1 0\n 7 30 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 37 1 0\n 10 38 1 0\n 11 12 1 0\n 11 39 1 0\n 11 40 1 0\n 12 13 1 0\n";
sdf = sdf + " 13 14 2 0\n 13 17 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 16 18 1 0\n 18 19 1 0\n 18 31 1 0\n 19 20 2 0\n 19 29 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 2 0\n 24 29 1 0\n 25 26 1 0\n 25 41 1 0\n 26 27 2 0\n 26 42 1 0\n 27 28 1 0\n 27 43 1 0\n 28 29 2 0\n 28 44 1 0\nM END\n> <title>\n1778882\n> <MMFF94 energy>\n-30.645285\n> <dipole moment>\n2.812402\n> <xLogP>\n3.249000\n> <Point Group>\nC1\n> <Moments of Inertia>\n384.2349858.3 882.2066048.3 1003.2713018.3 \n> <thermodynamics dE, dH, S, dG, CP>\n184.3840948.3 184.9765178.3 179.7680828.3 131.3786778.3 97.7090848.3 \n\n$$$$\n2156011\n PCMODEL v9.1 1.00000 0.00000\n\n 44 47 0 0 0 0 1 V2000\n 11.9493 5.7515 9.7019 C 0 0 0 0 0 0 \n 11.7112 7.0732 8.9891 C 0 0 0 0 0 0 \n 10.2776 7.5663 9.1922 C 0 0 0 0 0 0 \n 10.0556 8.9067 8.4915 C 0 0 0 0 0 0 \n 8.3386 9.4797 8.6711 S 0 0 0 0 0 0 \n 8.3085 9.7876 10.4114 C 0 0 0 0 0 0 \n 9.2677 10.5414 10.8680 N 0 0 0 0 0 0 \n 9.2094 10.7484 12.2424 C 0 0 0 0 0 0 \n 8.2437 10.2161 13.0405 C 0 0 0 0 0 0 \n 7.1889 9.3942 12.5486 C 0 0 0 0 0 0 \n 6.3336 8.9210 13.2916 O 0 0 0 0 0 0 \n 7.2694 9.2072 11.1633 N 0 0 0 0 0 0 \n 6.2760 8.3850 10.5728 C 0 0 0 0 0 0 \n 6.4673 7.0003 10.5066 C 0 0 0 0 0 0 \n 5.4894 6.1931 9.9251 C 0 0 0 0 0 0 \n 4.3227 6.7659 9.4171 C 0 0 0 0 0 0 \n 4.1277 8.1457 9.4923 C 0 0 0 0 0 0 \n 5.1022 8.9585 10.0721 C 0 0 0 0 0 0 \n 8.4940 10.6149 14.3234 N 0 0 0 0 0 0 \n 9.6263 11.4071 14.3497 C 0 0 0 0 0 0 \n 10.2632 12.0380 15.4244 C 0 0 0 0 0 0 \n 11.4098 12.7898 15.1461 C 0 0 0 0 0 0 \n 11.8997 12.9053 13.8461 C 0 0 0 0 0 0 \n 11.2539 12.2686 12.7806 C 0 0 0 0 0 0 \n 10.0980 11.5066 13.0338 C 0 0 0 0 0 0 \n 7.9323 10.3659 15.1276 H 0 0 0 0 0 0 \n 12.9802 5.4180 9.5479 H 0 0 0 0 0 0 \n 11.7822 5.8517 10.7792 H 0 0 0 0 0 0 \n 11.2797 4.9739 9.3210 H 0 0 0 0 0 0 \n 11.9142 6.9476 7.9192 H 0 0 0 0 0 0 \n 12.4190 7.8190 9.3693 H 0 0 0 0 0 0 \n 9.5795 6.8164 8.7994 H 0 0 0 0 0 0 \n 10.0851 7.6590 10.2678 H 0 0 0 0 0 0 \n 10.2496 8.7980 7.4190 H 0 0 0 0 0 0 \n 10.7481 9.6674 8.8666 H 0 0 0 0 0 0 \n 7.3703 6.5461 10.9050 H 0 0 0 0 0 0 \n 5.6339 5.1171 9.8708 H 0 0 0 0 0 0 \n 3.5612 6.1347 8.9653 H 0 0 0 0 0 0 \n 3.2148 8.5872 9.1005 H 0 0 0 0 0 0 \n 4.9419 10.0318 10.1288 H 0 0 0 0 0 0 \n 9.8877 11.9527 16.4390 H 0 0 0 0 0 0 \n 11.9275 13.2941 15.9593 H 0 0 0 0 0 0 \n 12.7920 13.4963 13.6544 H 0 0 0 0 0 0 \n 11.6349 12.3601 11.7676 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 3 1 0\n 2 30 1 0\n 2 31 1 0\n 3 4 1 0\n 3 32 1 0\n 3 33 1 0\n 4 5 1 0\n";
sdf = sdf + " 4 34 1 0\n 4 35 1 0\n 5 6 1 0\n 6 7 2 0\n 6 12 1 0\n 7 8 1 0\n 8 9 2 0\n 8 25 1 0\n 9 10 1 0\n 9 19 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 36 1 0\n 15 16 2 0\n 15 37 1 0\n 16 17 1 0\n 16 38 1 0\n 17 18 2 0\n 17 39 1 0\n 18 40 1 0\n 19 20 1 0\n 19 26 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 41 1 0\n 22 23 2 0\n 22 42 1 0\n 23 24 1 0\n 23 43 1 0\n 24 25 2 0\n 24 44 1 0\nM END\n> <title>\n2156011\n> <dipole moment>\n1.651568\n> <xLogP>\n8.550000\n> <Point Group>\nC1\n> <Moments of Inertia>\n294.6280828.3 579.3108528.3 747.9135138.3 \n> <thermodynamics dE, dH, S, dG, CP>\n223.8338178.3 224.4262398.3 159.6183328.3 176.8360298.3 85.1034858.3 \n\n$$$$\n959217\n PCMODEL v9.1 1.00000 0.00000\n\n 30 31 0 0 0 0 1 V2000\n 6.6095 8.5472 4.6834 C 0 0 0 0 0 0 \n 5.8209 7.5345 3.9545 C 0 0 0 0 0 0 \n 4.6680 7.5875 3.2118 C 0 0 0 0 0 0 \n 4.4352 6.2650 2.7671 C 0 0 0 0 0 0 \n 5.4571 5.4544 3.2532 C 0 0 0 0 0 0 \n 6.2885 6.2597 3.9942 O 0 0 0 0 0 0 \n 5.6259 4.0593 3.0445 C 0 0 0 0 0 0 \n 6.6708 3.2901 3.3935 C 0 0 0 0 0 0 \n 7.9577 3.5894 4.0942 C 0 0 0 0 0 0 \n 8.9458 2.9521 3.7431 O 0 0 0 0 0 0 \n 7.8713 4.4741 5.1354 N 0 0 0 0 0 0 \n 8.8999 4.8847 6.0074 C 0 0 0 0 0 0 \n 8.5950 5.9034 6.9200 C 0 0 0 0 0 0 \n 9.5549 6.3626 7.8257 C 0 0 0 0 0 0 \n 10.8301 5.8043 7.8294 C 0 0 0 0 0 0 \n 11.1414 4.7874 6.9297 C 0 0 0 0 0 0 \n 10.1798 4.3280 6.0235 C 0 0 0 0 0 0 \n 7.0001 4.9873 5.2100 H 0 0 0 0 0 0 \n 6.3392 9.5579 4.3623 H 0 0 0 0 0 0 \n 7.6803 8.4095 4.5044 H 0 0 0 0 0 0 \n 6.4254 8.4693 5.7592 H 0 0 0 0 0 0 \n 4.0738 8.4676 3.0089 H 0 0 0 0 0 0 \n 3.6144 5.9316 2.1463 H 0 0 0 0 0 0 \n 4.8250 3.5645 2.4978 H 0 0 0 0 0 0 \n 6.6499 2.2490 3.0735 H 0 0 0 0 0 0 \n 7.6048 6.3507 6.9376 H 0 0 0 0 0 0 \n 9.3052 7.1532 8.5280 H 0 0 0 0 0 0 \n 11.5799 6.1575 8.5322 H 0 0 0 0 0 0 \n 12.1343 4.3448 6.9292 H 0 0 0 0 0 0 \n 10.4621 3.5303 5.3436 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 19 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 22 1 0\n 4 5 2 0\n 4 23 1 0\n 5 6 1 0\n 5 7 1 0\n 7 8 2 0\n 7 24 1 0\n 8 9 1 0\n";
sdf = sdf + " 8 25 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 18 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 26 1 0\n 14 15 2 0\n 14 27 1 0\n 15 16 1 0\n 15 28 1 0\n 16 17 2 0\n 16 29 1 0\n 17 30 1 0\nM END\n> <title>\n959217\n> <dipole moment>\n5.834339\n> <xLogP>\n4.547000\n> <Point Group>\nC1\n> <Moments of Inertia>\n110.6366208.3 258.5985118.3 355.0308238.3 \n> <thermodynamics dE, dH, S, dG, CP>\n152.2271588.3 152.8195808.3 129.4345258.3 114.2286838.3 58.3993238.3 \n\n$$$$\n1176977\n PCMODEL v9.1 1.00000 0.00000\n\n 66 69 0 0 0 0 1 V2000\n 14.0573 21.9080 14.3324 C 0 0 0 0 0 0 \n 12.8036 21.2231 14.3896 O 0 0 0 0 0 0 \n 13.0019 19.9352 14.8170 C 0 0 0 0 0 0 \n 12.7542 19.6699 16.1642 C 0 0 0 0 0 0 \n 12.9639 18.3901 16.6669 C 0 0 0 0 0 0 \n 13.4207 17.3789 15.8214 C 0 0 0 0 0 0 \n 13.6649 17.6269 14.4573 C 0 0 0 0 0 0 \n 13.4033 18.9099 13.9467 C 0 0 0 0 0 0 \n 13.6044 19.0983 12.6025 O 0 0 0 0 0 0 \n 12.5048 19.7254 11.9423 C 0 0 0 0 0 0 \n 14.1124 16.4971 13.5517 C 0 0 0 0 0 0 \n 15.1473 15.6170 14.1661 N 0 0 0 0 0 0 \n 16.4870 16.2675 14.1943 C 0 0 0 0 0 0 \n 16.8810 16.4729 15.6134 C 0 0 0 0 0 0 \n 17.2191 15.6116 16.6378 C 0 0 0 0 0 0 \n 17.4917 16.4198 17.7669 C 0 0 0 0 0 0 \n 17.3089 17.7201 17.3601 C 0 0 0 0 0 0 \n 16.9435 17.7638 16.0535 O 0 0 0 0 0 0 \n 15.1896 14.0378 13.5465 S 0 0 0 0 0 0 \n 15.2001 14.1442 12.1028 O 0 0 0 0 0 0 \n 16.2114 13.2946 14.2525 O 0 0 0 0 0 0 \n 13.6261 13.3650 14.0561 C 0 0 0 0 0 0 \n 12.7226 12.8898 13.1004 C 0 0 0 0 0 0 \n 11.5009 12.3598 13.5170 C 0 0 0 0 0 0 \n 11.1916 12.3238 14.8811 C 0 0 0 0 0 0 \n 12.1023 12.7888 15.8376 C 0 0 0 0 0 0 \n 13.3273 13.3113 15.4229 C 0 0 0 0 0 0 \n 9.6572 11.6178 15.4238 S 0 0 0 0 0 0 \n 8.9146 11.1469 14.2758 O 0 0 0 0 0 0 \n 9.9644 10.7437 16.5351 O 0 0 0 0 0 0 \n 8.8432 12.9269 16.0889 N 0 0 0 0 0 0 \n 7.9591 13.7146 15.2300 C 0 0 0 0 0 0 \n 8.6839 14.6445 14.2950 C 0 0 0 0 0 0 \n 8.6547 14.4306 12.9098 C 0 0 0 0 0 0 \n 9.3232 15.2992 12.0455 C 0 0 0 0 0 0 \n 10.0214 16.3914 12.5562 C 0 0 0 0 0 0 \n 10.0555 16.6144 13.9310 C 0 0 0 0 0 0 \n 9.3980 15.7414 14.7977 C 0 0 0 0 0 0 \n 8.5001 12.7081 17.0225 H 0 0 0 0 0 0 \n 13.8574 22.9456 14.0489 H 0 0 0 0 0 0 \n 14.5515 21.9136 15.3105 H 0 0 0 0 0 0 \n 14.7168 21.4720 13.5746 H 0 0 0 0 0 0 \n 12.4132 20.4648 16.8212 H 0 0 0 0 0 0 \n 12.7864 18.1803 17.7183 H 0 0 0 0 0 0 \n 13.5960 16.3878 16.2348 H 0 0 0 0 0 0 \n 12.4623 19.3278 10.9235 H 0 0 0 0 0 0 \n 12.6721 20.8036 11.8700 H 0 0 0 0 0 0 \n 11.5423 19.5128 12.4214 H 0 0 0 0 0 0 \n 13.2101 15.9241 13.3140 H 0 0 0 0 0 0 \n 14.5022 16.8760 12.5997 H 0 0 0 0 0 0 \n 16.4787 17.2254 13.6612 H 0 0 0 0 0 0 \n 17.2468 15.6575 13.6927 H 0 0 0 0 0 0 \n 17.2582 14.5325 16.5693 H 0 0 0 0 0 0 \n 17.7869 16.0952 18.7546 H 0 0 0 0 0 0 \n 17.3959 18.6789 17.8518 H 0 0 0 0 0 0 \n 12.9617 12.9221 12.0396 H 0 0 0 0 0 0 \n 10.7994 11.9802 12.7772 H 0 0 0 0 0 0 \n 11.8648 12.7352 16.8977 H 0 0 0 0 0 0 \n 14.0457 13.6679 16.1583 H 0 0 0 0 0 0 \n 7.3194 14.3245 15.8815 H 0 0 0 0 0 0 \n 7.2616 13.0611 14.6935 H 0 0 0 0 0 0 \n 8.1153 13.5803 12.4956 H 0 0 0 0 0 0 \n 9.2955 15.1251 10.9728 H 0 0 0 0 0 0 \n 10.5361 17.0703 11.8821 H 0 0 0 0 0 0 \n 10.5908 17.4713 14.3313 H 0 0 0 0 0 0 \n";
sdf = sdf + " 9.4409 15.9233 15.8694 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 40 1 0\n 1 41 1 0\n 1 42 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 43 1 0\n 5 6 2 0\n 5 44 1 0\n 6 7 1 0\n 6 45 1 0\n 7 8 2 0\n 7 11 1 0\n 8 9 1 0\n 9 10 1 0\n 10 46 1 0\n 10 47 1 0\n 10 48 1 0\n 11 12 1 0\n 11 49 1 0\n 11 50 1 0\n 12 13 1 0\n 12 19 1 0\n 13 14 1 0\n 13 51 1 0\n 13 52 1 0\n 14 15 2 0\n 14 18 1 0\n 15 16 1 0\n 15 53 1 0\n 16 17 2 0\n 16 54 1 0\n 17 18 1 0\n 17 55 1 0\n 19 20 2 0\n 19 21 2 0\n 19 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 56 1 0\n 24 25 2 0\n 24 57 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 58 1 0\n 27 59 1 0\n 28 29 2 0\n 28 30 2 0\n 28 31 1 0\n 31 32 1 0\n 31 39 1 0\n 32 33 1 0\n 32 60 1 0\n 32 61 1 0\n 33 34 2 0\n 33 38 1 0\n 34 35 1 0\n 34 62 1 0\n 35 36 2 0\n 35 63 1 0\n 36 37 1 0\n 36 64 1 0\n 37 38 2 0\n 37 65 1 0\n 38 66 1 0\nM END\n> <title>\n1176977\n> <MMFF energy>\n-53.602705\n> <dipole moment>\n7.187969\n> <xLogP>\n7.426999\n> <Point Group>\nC1\n> <Moments of Inertia>\n674.8239758.3 1223.8724378.3 1525.2952888.3 \n> <thermodynamics dE, dH, S, dG, CP>\n289.7436528.3 290.3360608.3 225.3199318.3 223.1569218.3 135.7151958.3 \n\n$$$$\n789992\n PCMODEL v9.1 1.00000 0.00000\n\n 45 48 0 0 0 0 1 V2000\n 13.2858 17.1890 9.3460 C 0 0 0 0 0 0 \n 12.7844 15.9694 8.5876 C 0 0 0 0 0 0 \n 12.8806 14.7154 9.4167 C 0 0 0 0 0 0 \n 11.8138 14.3059 10.2199 C 0 0 0 0 0 0 \n 11.9108 13.1474 11.0025 C 0 0 0 0 0 0 \n 13.0746 12.3632 11.0006 C 0 0 0 0 0 0 \n 14.1422 12.7942 10.2000 C 0 0 0 0 0 0 \n 14.0494 13.9518 9.4186 C 0 0 0 0 0 0 \n 13.2124 11.1887 11.8221 N 0 0 0 0 0 0 \n";
sdf = sdf + " 12.3948 11.0605 13.0224 C 0 0 0 0 0 0 \n 13.1118 10.3283 14.0642 N 0 0 0 0 0 0 \n 13.7106 9.1356 13.6462 C 0 0 0 0 0 0 \n 14.0012 8.1318 14.5779 C 0 0 0 0 0 0 \n 14.6556 6.9606 14.1862 C 0 0 0 0 0 0 \n 15.0541 6.7931 12.8622 C 0 0 0 0 0 0 \n 14.8119 7.8051 11.9351 C 0 0 0 0 0 0 \n 14.1543 8.9751 12.3345 C 0 0 0 0 0 0 \n 13.9516 10.0845 11.3763 C 0 0 0 0 0 0 \n 14.4334 9.9570 10.2527 O 0 0 0 0 0 0 \n 10.9947 10.4647 12.8320 C 0 0 0 0 0 0 \n 10.0273 10.6680 13.8391 C 0 0 0 0 0 0 \n 8.7412 10.1389 13.7162 C 0 0 0 0 0 0 \n 8.4086 9.4039 12.5865 C 0 0 0 0 0 0 \n 9.3376 9.1890 11.5777 C 0 0 0 0 0 0 \n 10.6263 9.7154 11.6990 C 0 0 0 0 0 0 \n 7.1741 8.8991 12.4678 F 0 0 0 0 0 0 \n 12.5496 10.1969 14.8982 H 0 0 0 0 0 0 \n 12.6993 17.3601 10.2550 H 0 0 0 0 0 0 \n 14.3343 17.0715 9.6403 H 0 0 0 0 0 0 \n 13.2082 18.0830 8.7193 H 0 0 0 0 0 0 \n 13.3612 15.8444 7.6630 H 0 0 0 0 0 0 \n 11.7446 16.1284 8.2766 H 0 0 0 0 0 0 \n 10.8922 14.8838 10.2406 H 0 0 0 0 0 0 \n 11.0358 12.8775 11.5842 H 0 0 0 0 0 0 \n 15.0815 12.2460 10.1812 H 0 0 0 0 0 0 \n 14.9039 14.2484 8.8143 H 0 0 0 0 0 0 \n 12.2623 12.0737 13.4250 H 0 0 0 0 0 0 \n 13.7179 8.2513 15.6205 H 0 0 0 0 0 0 \n 14.8630 6.1843 14.9186 H 0 0 0 0 0 0 \n 15.5696 5.8864 12.5562 H 0 0 0 0 0 0 \n 15.1492 7.6881 10.9075 H 0 0 0 0 0 0 \n 10.2720 11.2466 14.7284 H 0 0 0 0 0 0 \n 7.9978 10.2955 14.4914 H 0 0 0 0 0 0 \n 9.0560 8.6147 10.7004 H 0 0 0 0 0 0 \n 11.3296 9.5370 10.8880 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 2 32 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 33 1 0\n 5 6 2 0\n 5 34 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 35 1 0\n 8 36 1 0\n 9 10 1 0\n 9 18 1 0\n 10 11 1 0\n 10 20 1 0\n 10 37 1 0\n 11 12 1 0\n 11 27 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 38 1 0\n 14 15 2 0\n 14 39 1 0\n 15 16 1 0\n 15 40 1 0\n 16 17 2 0\n 16 41 1 0\n 17 18 1 0\n 18 19 2 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 42 1 0\n 22 23 2 0\n 22 43 1 0\n 23 24 1 0\n 23 26 1 0\n 24 25 2 0\n 24 44 1 0\n 25 45 1 0\nM END\n> <title>\n789992\n> <dipole moment>\n4.629300\n> <xLogP>\n7.009000\n> <Point Group>\nC1\n> <Moments of Inertia>\n333.9149788.3 581.8866588.3 812.9022838.3 \n> <thermodynamics dE, dH, S, dG, CP>\n281.5193488.3 282.1117558.3 154.2788098.3 236.1135418.3 85.9086918.3 \n\n$$$$\n744375\n";
sdf = sdf + " PCMODEL v9.1 1.00000 0.00000\n\n 44 45 0 0 0 0 1 V2000\n 5.7727 11.3741 6.9451 C 0 0 0 0 0 0 \n 6.0535 10.5749 8.2084 C 0 0 0 0 0 0 \n 6.7048 9.2508 7.9010 C 0 0 0 0 0 0 \n 5.9307 8.1457 7.5151 C 0 0 0 0 0 0 \n 6.4984 6.8834 7.2148 C 0 0 0 0 0 0 \n 7.9092 6.7719 7.2561 C 0 0 0 0 0 0 \n 8.6734 7.8743 7.6869 C 0 0 0 0 0 0 \n 8.0835 9.0999 7.9944 C 0 0 0 0 0 0 \n 8.5458 5.5255 6.9039 N 0 0 0 0 0 0 \n 7.7439 4.2889 7.0622 C 0 0 0 0 0 0 \n 6.2711 4.6052 6.8765 C 0 0 0 0 0 0 \n 5.7047 5.8257 6.9139 C 0 0 0 0 0 0 \n 4.2049 5.9199 6.7417 C 0 0 0 0 0 0 \n 8.0727 3.2386 5.9718 C 0 0 0 0 0 0 \n 7.9504 3.6717 8.4553 C 0 0 0 0 0 0 \n 9.9082 5.4096 6.6047 C 0 0 0 0 0 0 \n 10.5917 4.4223 6.8628 O 0 0 0 0 0 0 \n 10.4231 6.4739 5.8933 N 0 0 0 0 0 0 \n 11.7596 6.4102 5.3435 C 0 0 0 0 0 0 \n 12.2214 7.7722 4.8643 C 0 0 0 0 0 0 \n 9.7212 6.9602 5.3509 H 0 0 0 0 0 0 \n 5.3157 12.3356 7.1997 H 0 0 0 0 0 0 \n 6.6949 11.5724 6.3884 H 0 0 0 0 0 0 \n 5.0869 10.8391 6.2795 H 0 0 0 0 0 0 \n 5.1196 10.4044 8.7578 H 0 0 0 0 0 0 \n 6.6959 11.1605 8.8775 H 0 0 0 0 0 0 \n 4.8522 8.2884 7.4726 H 0 0 0 0 0 0 \n 9.7494 7.7941 7.8201 H 0 0 0 0 0 0 \n 8.7125 9.9276 8.3136 H 0 0 0 0 0 0 \n 5.6293 3.7399 6.7151 H 0 0 0 0 0 0 \n 3.7565 4.9577 6.4688 H 0 0 0 0 0 0 \n 3.7241 6.2463 7.6703 H 0 0 0 0 0 0 \n 3.9523 6.6239 5.9410 H 0 0 0 0 0 0 \n 8.0325 3.6826 4.9697 H 0 0 0 0 0 0 \n 9.0651 2.7963 6.0985 H 0 0 0 0 0 0 \n 7.3666 2.3989 5.9929 H 0 0 0 0 0 0 \n 7.6951 4.3844 9.2486 H 0 0 0 0 0 0 \n 7.3269 2.7809 8.5960 H 0 0 0 0 0 0 \n 8.9915 3.3722 8.6147 H 0 0 0 0 0 0 \n 11.7475 5.6951 4.5139 H 0 0 0 0 0 0 \n 12.4428 6.0266 6.1092 H 0 0 0 0 0 0 \n 11.5583 8.1583 4.0829 H 0 0 0 0 0 0 \n 13.2346 7.7112 4.4556 H 0 0 0 0 0 0 \n 12.2240 8.4957 5.6864 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 2 3 1 0\n 2 25 1 0\n 2 26 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 27 1 0\n 5 6 2 0\n 5 12 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 28 1 0\n 8 29 1 0\n 9 10 1 0\n 9 16 1 0\n 10 11 1 0\n 10 14 1 0\n 10 15 1 0\n 11 12 2 0\n 11 30 1 0\n 12 13 1 0\n 13 31 1 0\n 13 32 1 0\n 13 33 1 0\n 14 34 1 0\n 14 35 1 0\n 14 36 1 0\n 15 37 1 0\n 15 38 1 0\n 15 39 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 1 0\n 19 40 1 0\n 19 41 1 0\n 20 42 1 0\n 20 43 1 0\n 20 44 1 0\nM END\n> <title>\n744375\n> <dipole moment>\n4.357746\n> <xLogP>\n6.061000\n> <Point Group>\n";
sdf = sdf + "C1\n> <Moments of Inertia>\n203.4034738.3 309.3789988.3 459.9331368.3 \n> <thermodynamics dE, dH, S, dG, CP>\n230.9495098.3 231.5419318.3 145.3357708.3 188.2100688.3 80.2008298.3 \n\n$$$$\n60890\n PCMODEL v9.1 1.00000 0.00000\n\n 46 47 0 0 0 0 1 V2000\n 10.7379 11.5978 6.7165 C 0 0 0 0 0 0 \n 9.6275 10.9526 5.8844 C 0 0 0 0 0 0 \n 10.2433 10.0786 4.7908 C 0 0 0 0 0 0 \n 8.7620 10.1896 6.7850 N 0 0 0 0 0 0 \n 7.5699 9.6362 6.1417 C 0 0 0 0 0 0 \n 6.4957 9.2129 7.1660 C 0 0 0 0 0 0 \n 6.6861 7.8541 7.8593 C 0 0 0 0 0 0 \n 7.9674 7.6680 8.7152 C 0 0 0 0 0 0 \n 7.6870 6.7354 9.9021 C 0 0 0 0 0 0 \n 7.1804 5.4381 9.7195 C 0 0 0 0 0 0 \n 6.9370 4.6063 10.8142 C 0 0 0 0 0 0 \n 7.1982 5.0575 12.1059 C 0 0 0 0 0 0 \n 7.7052 6.3397 12.3043 C 0 0 0 0 0 0 \n 7.9498 7.1728 11.2107 C 0 0 0 0 0 0 \n 9.2197 7.2017 7.9684 C 0 0 0 0 0 0 \n 10.4732 7.7006 8.3673 C 0 0 0 0 0 0 \n 11.6506 7.2759 7.7483 C 0 0 0 0 0 0 \n 11.5976 6.3368 6.7230 C 0 0 0 0 0 0 \n 10.3684 5.8215 6.3204 C 0 0 0 0 0 0 \n 9.1898 6.2459 6.9410 C 0 0 0 0 0 0 \n 6.3337 10.2386 8.1581 O 0 0 0 0 0 0 \n 8.4774 10.7532 7.5877 H 0 0 0 0 0 0 \n 6.1252 11.0618 7.6835 H 0 0 0 0 0 0 \n 10.3215 12.2590 7.4847 H 0 0 0 0 0 0 \n 11.3566 10.8442 7.2168 H 0 0 0 0 0 0 \n 11.3939 12.2034 6.0817 H 0 0 0 0 0 0 \n 9.0511 11.7598 5.4154 H 0 0 0 0 0 0 \n 10.8037 9.2390 5.2156 H 0 0 0 0 0 0 \n 10.9354 10.6640 4.1755 H 0 0 0 0 0 0 \n 9.4793 9.6734 4.1197 H 0 0 0 0 0 0 \n 7.1210 10.4168 5.5141 H 0 0 0 0 0 0 \n 7.8185 8.7891 5.4945 H 0 0 0 0 0 0 \n 5.5386 9.1582 6.6311 H 0 0 0 0 0 0 \n 5.8182 7.7471 8.5270 H 0 0 0 0 0 0 \n 6.5817 7.0610 7.1119 H 0 0 0 0 0 0 \n 8.1932 8.6560 9.1398 H 0 0 0 0 0 0 \n 6.9748 5.0624 8.7208 H 0 0 0 0 0 0 \n 6.5467 3.6045 10.6570 H 0 0 0 0 0 0 \n 7.0099 4.4093 12.9571 H 0 0 0 0 0 0 \n 7.9123 6.6926 13.3110 H 0 0 0 0 0 0 \n 8.3472 8.1699 11.3860 H 0 0 0 0 0 0 \n 10.5362 8.4347 9.1676 H 0 0 0 0 0 0 \n 12.6065 7.6791 8.0703 H 0 0 0 0 0 0 \n 12.5127 6.0028 6.2427 H 0 0 0 0 0 0 \n 10.3257 5.0800 5.5274 H 0 0 0 0 0 0 \n 8.2544 5.8018 6.6161 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 4 1 0\n 2 27 1 0\n 3 28 1 0\n 3 29 1 0\n 3 30 1 0\n 4 5 1 0\n 4 22 1 0\n 5 6 1 0\n 5 31 1 0\n 5 32 1 0\n 6 7 1 0\n 6 21 1 0\n 6 33 1 0\n 7 8 1 0\n 7 34 1 0\n 7 35 1 0\n 8 9 1 0\n 8 15 1 0\n 8 36 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 37 1 0\n 11 12 2 0\n 11 38 1 0\n 12 13 1 0\n 12 39 1 0\n 13 14 2 0\n 13 40 1 0\n 14 41 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 42 1 0\n 17 18 2 0\n 17 43 1 0\n 18 19 1 0\n 18 44 1 0\n";
sdf = sdf + " 19 20 2 0\n 19 45 1 0\n 20 46 1 0\n 21 23 1 0\nM END\n> <title>\n60890\n> <dipole moment>\n3.528328\n> <xLogP>\n6.586000\n> <Point Group>\nC1\n> <Moments of Inertia>\n189.2596288.3 397.7439888.3 481.6364148.3 \n> <thermodynamics dE, dH, S, dG, CP>\n336.6670848.3 337.2594918.3 152.8745578.3 291.6799328.3 81.5599908.3 \n\n$$$$\n1649252\n PCMODEL v9.1 1.00000 0.00000\n\n 27 27 0 0 0 0 1 V2000\n 6.4521 8.4564 6.3459 C 0 0 0 0 0 0 \n 5.4638 7.3962 6.3696 N 0 0 0 0 0 0 \n 4.1349 7.7386 6.4964 C 0 0 0 0 0 0 \n 3.7023 8.8800 6.6061 O 0 0 0 0 0 0 \n 3.1920 6.6163 6.4855 C 0 0 0 0 0 0 \n 3.5884 5.3456 6.3432 C 0 0 0 0 0 0 \n 4.9421 5.0914 6.1866 N 0 0 0 0 0 0 \n 5.9085 6.1028 6.1355 C 0 0 0 0 0 0 \n 7.0925 5.8654 5.8834 O 0 0 0 0 0 0 \n 5.4142 3.7298 5.9027 C 0 0 0 0 0 0 \n 5.3687 3.3900 4.4121 C 0 0 0 0 0 0 \n 5.7634 2.0266 4.2340 O 0 0 0 0 0 0 \n 5.7775 1.6652 2.8588 C 0 0 0 0 0 0 \n 2.6434 4.3364 6.3376 N 0 0 0 0 0 0 \n 1.7296 4.6281 6.6772 H 0 0 0 0 0 0 \n 2.9521 3.5048 6.8327 H 0 0 0 0 0 0 \n 6.0515 9.3990 6.7283 H 0 0 0 0 0 0 \n 6.7818 8.6008 5.3119 H 0 0 0 0 0 0 \n 7.3182 8.1684 6.9506 H 0 0 0 0 0 0 \n 2.1505 6.8925 6.5941 H 0 0 0 0 0 0 \n 4.8526 2.9938 6.4880 H 0 0 0 0 0 0 \n 6.4466 3.6162 6.2582 H 0 0 0 0 0 0 \n 4.3544 3.5243 4.0190 H 0 0 0 0 0 0 \n 6.0464 4.0467 3.8540 H 0 0 0 0 0 0 \n 6.0851 0.6189 2.7808 H 0 0 0 0 0 0 \n 4.7781 1.7691 2.4254 H 0 0 0 0 0 0 \n 6.4938 2.2820 2.3074 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 17 1 0\n 1 18 1 0\n 1 19 1 0\n 2 3 1 0\n 2 8 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 5 20 1 0\n 6 7 1 0\n 6 14 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 10 11 1 0\n 10 21 1 0\n 10 22 1 0\n 11 12 1 0\n 11 23 1 0\n 11 24 1 0\n 12 13 1 0\n 13 25 1 0\n 13 26 1 0\n 13 27 1 0\n 14 15 1 0\n 14 16 1 0\nM END\n> <title>\n1649252\n> <dipole moment>\n3.247037\n> <xLogP>\n-0.408000\n> <Point Group>\nC1\n> <Moments of Inertia>\n67.9088528.3 208.3926098.3 255.4108738.3 \n> <thermodynamics dE, dH, S, dG, CP>\n49.8741348.3 50.4665608.3 120.2433788.3 14.6159968.3 53.4207008.3 \n\n$$$$\n1351785\n PCMODEL v9.1 1.00000 0.00000\n\n 35 36 0 0 0 0 1 V2000\n 8.1385 4.5615 4.6412 C 0 0 0 0 0 0 \n 7.9012 5.3192 5.9139 C 0 0 0 0 0 0 \n 8.8732 5.9665 6.4886 N 0 0 0 0 0 0 \n 8.4222 6.5802 7.6864 O 0 0 0 0 0 0 \n";
sdf = sdf + " 9.4345 7.2451 8.3626 C 0 0 0 0 0 0 \n 9.1830 7.8724 9.3836 O 0 0 0 0 0 0 \n 10.6614 7.1084 7.7617 N 0 0 0 0 0 0 \n 11.9020 7.6342 8.1490 C 0 0 0 0 0 0 \n 12.0866 8.4446 9.2709 C 0 0 0 0 0 0 \n 13.3606 8.9267 9.5799 C 0 0 0 0 0 0 \n 14.4567 8.6092 8.7807 C 0 0 0 0 0 0 \n 14.2791 7.8012 7.6605 C 0 0 0 0 0 0 \n 13.0068 7.3169 7.3472 C 0 0 0 0 0 0 \n 13.5846 9.9269 10.9639 Cl 0 0 0 0 0 0 \n 6.4948 5.2581 6.4542 C 0 0 0 0 0 0 \n 6.1331 4.2033 6.9595 O 0 0 0 0 0 0 \n 5.5925 6.4311 6.3253 C 0 0 0 0 0 0 \n 5.9646 7.5808 5.6163 C 0 0 0 0 0 0 \n 5.0795 8.6595 5.5198 C 0 0 0 0 0 0 \n 3.8276 8.5891 6.1299 C 0 0 0 0 0 0 \n 3.4491 7.4500 6.8373 C 0 0 0 0 0 0 \n 4.3309 6.3706 6.9336 C 0 0 0 0 0 0 \n 2.6366 10.0503 5.9967 Br 0 0 0 0 0 0 \n 10.6041 6.5291 6.9314 H 0 0 0 0 0 0 \n 7.4528 4.9186 3.8681 H 0 0 0 0 0 0 \n 7.9657 3.4957 4.8131 H 0 0 0 0 0 0 \n 9.1669 4.7042 4.2977 H 0 0 0 0 0 0 \n 11.2592 8.7151 9.9188 H 0 0 0 0 0 0 \n 15.4456 8.9869 9.0261 H 0 0 0 0 0 0 \n 15.1292 7.5480 7.0320 H 0 0 0 0 0 0 \n 12.8910 6.6871 6.4681 H 0 0 0 0 0 0 \n 6.9360 7.6684 5.1370 H 0 0 0 0 0 0 \n 5.3767 9.5509 4.9719 H 0 0 0 0 0 0 \n 2.4760 7.3920 7.3189 H 0 0 0 0 0 0 \n 4.0303 5.4852 7.4922 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 2 0\n 2 15 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 7 24 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 28 1 0\n 10 11 2 0\n 10 14 1 0\n 11 12 1 0\n 11 29 1 0\n 12 13 2 0\n 12 30 1 0\n 13 31 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 32 1 0\n 19 20 2 0\n 19 33 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 34 1 0\n 22 35 1 0\nM END\n> <title>\n1351785\n> <dipole moment>\n7.914385\n> <xLogP>\n7.585001\n> <Point Group>\nC1\n> <Moments of Inertia>\n284.4242258.3 1264.3223888.3 1451.4691168.3 \n> <thermodynamics dE, dH, S, dG, CP>\n248.7972728.3 249.3896948.3 163.7078098.3 200.5802008.3 79.2638098.3 \n\n$$$$\n504085\n PCMODEL v9.1 1.00000 0.00000\n\n 60 63 0 0 0 0 1 V2000\n 13.0760 13.9394 12.4308 C 0 0 0 0 0 0 \n 13.3575 12.5273 11.9033 C 0 0 0 0 0 0 \n 14.1489 12.6165 10.5986 C 0 0 0 0 0 0 \n 12.0898 11.6157 11.9175 C 0 0 0 0 0 0 \n 12.2383 10.2443 11.2311 C 0 0 0 0 0 0 \n 11.9623 10.2554 9.7228 C 0 0 0 0 0 0 \n 10.6800 10.9984 9.3539 C 0 0 0 0 0 0 \n 10.6792 12.3833 9.9853 C 0 0 0 0 0 0 \n 10.8543 12.2936 11.4402 N 0 0 0 0 0 0 \n 9.7203 12.2383 12.2678 C 0 0 0 0 0 0 \n 9.8222 12.4817 13.6500 C 0 0 0 0 0 0 \n 8.7122 12.4450 14.5039 C 0 0 0 0 0 0 \n 7.4515 12.1706 13.9938 C 0 0 0 0 0 0 \n 7.3066 11.9443 12.6318 C 0 0 0 0 0 0 \n";
sdf = sdf + " 8.4243 11.9855 11.7858 C 0 0 0 0 0 0 \n 12.0316 8.9506 9.1379 O 0 0 0 0 0 0 \n 11.0594 7.9838 9.5651 C 0 0 0 0 0 0 \n 11.7592 6.8321 10.2746 C 0 0 0 0 0 0 \n 11.1030 6.1424 11.3083 C 0 0 0 0 0 0 \n 11.7220 5.0726 11.9579 C 0 0 0 0 0 0 \n 13.0030 4.6750 11.5821 C 0 0 0 0 0 0 \n 13.6661 5.3456 10.5568 C 0 0 0 0 0 0 \n 13.0482 6.4150 9.9058 C 0 0 0 0 0 0 \n 10.2546 7.5179 8.3591 C 0 0 0 0 0 0 \n 8.8892 7.2164 8.4985 C 0 0 0 0 0 0 \n 8.1414 6.7730 7.4055 C 0 0 0 0 0 0 \n 8.7472 6.6211 6.1604 C 0 0 0 0 0 0 \n 10.1012 6.9097 6.0063 C 0 0 0 0 0 0 \n 10.8503 7.3525 7.0981 C 0 0 0 0 0 0 \n 14.0044 14.5162 12.5092 H 0 0 0 0 0 0 \n 12.3996 14.4911 11.7702 H 0 0 0 0 0 0 \n 12.6350 13.9056 13.4311 H 0 0 0 0 0 0 \n 14.0546 12.0684 12.6205 H 0 0 0 0 0 0 \n 13.5728 13.0601 9.7852 H 0 0 0 0 0 0 \n 14.5127 11.6338 10.2863 H 0 0 0 0 0 0 \n 15.0386 13.2426 10.7368 H 0 0 0 0 0 0 \n 11.9793 11.3614 12.9801 H 0 0 0 0 0 0 \n 11.5336 9.5592 11.7185 H 0 0 0 0 0 0 \n 13.2276 9.8135 11.4284 H 0 0 0 0 0 0 \n 12.7802 10.7938 9.2360 H 0 0 0 0 0 0 \n 9.7973 10.4353 9.6709 H 0 0 0 0 0 0 \n 10.6025 11.0801 8.2630 H 0 0 0 0 0 0 \n 11.4920 12.9796 9.5617 H 0 0 0 0 0 0 \n 9.7745 12.9381 9.7104 H 0 0 0 0 0 0 \n 10.7792 12.7385 14.0938 H 0 0 0 0 0 0 \n 8.8407 12.6432 15.5646 H 0 0 0 0 0 0 \n 6.5871 12.1435 14.6508 H 0 0 0 0 0 0 \n 6.3237 11.7370 12.2169 H 0 0 0 0 0 0 \n 8.2410 11.7948 10.7338 H 0 0 0 0 0 0 \n 10.3649 8.4453 10.2764 H 0 0 0 0 0 0 \n 10.1002 6.4335 11.6128 H 0 0 0 0 0 0 \n 11.2022 4.5468 12.7545 H 0 0 0 0 0 0 \n 13.4832 3.8399 12.0850 H 0 0 0 0 0 0 \n 14.6640 5.0349 10.2593 H 0 0 0 0 0 0 \n 13.5774 6.9262 9.1043 H 0 0 0 0 0 0 \n 8.3988 7.3222 9.4634 H 0 0 0 0 0 0 \n 7.0865 6.5418 7.5271 H 0 0 0 0 0 0 \n 8.1656 6.2734 5.3108 H 0 0 0 0 0 0 \n 10.5773 6.7873 5.0372 H 0 0 0 0 0 0 \n 11.9077 7.5708 6.9633 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 1 0\n 2 4 1 0\n 2 33 1 0\n 3 34 1 0\n 3 35 1 0\n 3 36 1 0\n 4 5 1 0\n 4 9 1 0\n 4 37 1 0\n 5 6 1 0\n 5 38 1 0\n 5 39 1 0\n 6 7 1 0\n 6 16 1 0\n 6 40 1 0\n 7 8 1 0\n 7 41 1 0\n 7 42 1 0\n 8 9 1 0\n 8 43 1 0\n 8 44 1 0\n 9 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 45 1 0\n 12 13 2 0\n 12 46 1 0\n 13 14 1 0\n 13 47 1 0\n 14 15 2 0\n 14 48 1 0\n 15 49 1 0\n 16 17 1 0\n 17 18 1 0\n 17 24 1 0\n 17 50 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 51 1 0\n 20 21 2 0\n 20 52 1 0\n 21 22 1 0\n 21 53 1 0\n 22 23 2 0\n 22 54 1 0\n 23 55 1 0\n 24 25 2 0\n 24 29 1 0\n";
sdf = sdf + " 25 26 1 0\n 25 56 1 0\n 26 27 2 0\n 26 57 1 0\n 27 28 1 0\n 27 58 1 0\n 28 29 2 0\n 28 59 1 0\n 29 60 1 0\nM END\n> <title>\n504085\n> <dipole moment>\n1.037530\n> <xLogP>\n10.358000\n> <Point Group>\nC1\n> <Moments of Inertia>\n401.1618968.3 815.9891978.3 889.2918708.3 \n> <thermodynamics dE, dH, S, dG, CP>\n428.1925358.3 428.7849738.3 178.6168678.3 375.5303348.3 103.7082218.3 \n\n$$$$\n1865056\n PCMODEL v9.1 1.00000 0.00000\n\n 37 38 0 0 0 0 1 V2000\n 11.9730 8.3954 2.8725 C 0 0 0 0 0 0 \n 10.7051 8.2059 3.6075 C 0 0 0 0 0 0 \n 10.4733 7.4171 4.6334 N 0 0 0 0 0 0 \n 9.1561 7.6339 4.9149 C 0 0 0 0 0 0 \n 8.5409 8.5107 4.1054 N 0 0 0 0 0 0 \n 9.5522 8.8635 3.2862 N 0 0 0 0 0 0 \n 8.3077 6.7986 6.1903 S 0 0 0 0 0 0 \n 7.4089 8.1563 6.8053 C 0 0 0 0 0 0 \n 7.9340 8.9680 7.7449 C 0 0 0 0 0 0 \n 7.3379 10.1562 8.3995 C 0 0 0 0 0 0 \n 7.4812 10.3449 9.7903 C 0 0 0 0 0 0 \n 6.9596 11.4971 10.3852 C 0 0 0 0 0 0 \n 6.2925 12.4493 9.6106 C 0 0 0 0 0 0 \n 6.1373 12.2684 8.2378 C 0 0 0 0 0 0 \n 6.6798 11.1346 7.6324 C 0 0 0 0 0 0 \n 5.4659 13.2722 7.5951 O 0 0 0 0 0 0 \n 4.9758 12.9683 6.2935 C 0 0 0 0 0 0 \n 8.1604 9.3664 10.4736 O 0 0 0 0 0 0 \n 8.0497 9.3704 11.8913 C 0 0 0 0 0 0 \n 6.0235 8.3031 6.2801 C 0 0 0 0 0 0 \n 5.0223 8.2769 6.9777 O 0 0 0 0 0 0 \n 5.9790 8.5294 4.9466 O 0 0 0 0 0 0 \n 9.3900 9.5386 2.5459 H 0 0 0 0 0 0 \n 6.8769 8.5362 4.5328 H 0 0 0 0 0 0 \n 12.7690 7.7883 3.3146 H 0 0 0 0 0 0 \n 12.2860 9.4436 2.9060 H 0 0 0 0 0 0 \n 11.8597 8.0987 1.8253 H 0 0 0 0 0 0 \n 8.9342 8.7488 8.1179 H 0 0 0 0 0 0 \n 7.0598 11.6906 11.4476 H 0 0 0 0 0 0 \n 5.8862 13.3399 10.0842 H 0 0 0 0 0 0 \n 6.6065 11.0045 6.5584 H 0 0 0 0 0 0 \n 4.3228 13.7896 5.9830 H 0 0 0 0 0 0 \n 4.3801 12.0489 6.2923 H 0 0 0 0 0 0 \n 5.7981 12.9073 5.5734 H 0 0 0 0 0 0 \n 8.5176 8.4543 12.2648 H 0 0 0 0 0 0 \n 7.0023 9.3633 12.2113 H 0 0 0 0 0 0 \n 8.5901 10.2188 12.3227 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 4 5 2 0\n 4 7 1 0\n 5 6 1 0\n 6 23 1 0\n 7 8 1 0\n 8 9 2 0\n 8 20 1 0\n 9 10 1 0\n 9 28 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 18 1 0\n 12 13 2 0\n 12 29 1 0\n 13 14 1 0\n 13 30 1 0\n 14 15 2 0\n 14 16 1 0\n 15 31 1 0\n 16 17 1 0\n 17 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 19 1 0\n 19 35 1 0\n 19 36 1 0\n 19 37 1 0\n";
sdf = sdf + " 20 21 2 0\n 20 22 1 0\n 22 24 1 0\nM END\n> <title>\n1865056\n> <dipole moment>\n8.668270\n> <xLogP>\n8.319000\n> <Point Group>\nC1\n> <Moments of Inertia>\n231.9925998.3 549.3004158.3 617.1234748.3 \n> <thermodynamics dE, dH, S, dG, CP>\n209.0593118.3 209.6517338.3 163.0887608.3 161.0268258.3 81.1355218.3 \n\n$$$$\n650954\n PCMODEL v9.1 1.00000 0.00000\n\n 39 41 0 0 0 0 1 V2000\n 11.7167 8.1608 8.3336 C 0 0 0 0 0 0 \n 10.3854 8.2234 7.7268 N 0 0 0 0 0 0 \n 9.7179 9.5101 8.0405 C 0 0 0 0 0 0 \n 9.3992 9.7847 9.4954 C 0 0 0 0 0 0 \n 8.1372 9.4965 10.0244 C 0 0 0 0 0 0 \n 7.8903 9.7700 11.3614 C 0 0 0 0 0 0 \n 8.8016 10.3069 12.1991 N 0 0 0 0 0 0 \n 10.0087 10.5953 11.6714 C 0 0 0 0 0 0 \n 10.3489 10.3598 10.3476 C 0 0 0 0 0 0 \n 9.5535 7.0259 8.0151 C 0 0 0 0 0 0 \n 10.1806 5.6857 7.6315 C 0 0 0 0 0 0 \n 9.6420 5.3998 6.2642 C 0 0 0 0 0 0 \n 10.1387 4.5631 5.5218 O 0 0 0 0 0 0 \n 8.5207 6.1654 6.0690 N 0 0 0 0 0 0 \n 8.3036 7.0116 7.1329 C 0 0 0 0 0 0 \n 7.2887 7.6550 7.3771 O 0 0 0 0 0 0 \n 7.6413 6.0392 4.9635 C 0 0 0 0 0 0 \n 6.9437 7.1563 4.4773 C 0 0 0 0 0 0 \n 6.0766 7.0430 3.3848 C 0 0 0 0 0 0 \n 5.8992 5.8094 2.7665 C 0 0 0 0 0 0 \n 6.5818 4.6897 3.2315 C 0 0 0 0 0 0 \n 7.4488 4.8049 4.3243 C 0 0 0 0 0 0 \n 4.8339 5.6679 1.4241 Cl 0 0 0 0 0 0 \n 12.2578 9.1045 8.1971 H 0 0 0 0 0 0 \n 12.3415 7.4089 7.8435 H 0 0 0 0 0 0 \n 11.6778 7.9332 9.4042 H 0 0 0 0 0 0 \n 10.3521 10.3281 7.6699 H 0 0 0 0 0 0 \n 8.8059 9.6200 7.4421 H 0 0 0 0 0 0 \n 7.3463 9.0764 9.4116 H 0 0 0 0 0 0 \n 6.9204 9.5605 11.8036 H 0 0 0 0 0 0 \n 10.7206 11.0390 12.3616 H 0 0 0 0 0 0 \n 11.3379 10.6291 9.9928 H 0 0 0 0 0 0 \n 9.2645 6.9871 9.0711 H 0 0 0 0 0 0 \n 11.2702 5.6629 7.6227 H 0 0 0 0 0 0 \n 9.8298 4.8934 8.3036 H 0 0 0 0 0 0 \n 7.0682 8.1361 4.9337 H 0 0 0 0 0 0 \n 5.5471 7.9215 3.0253 H 0 0 0 0 0 0 \n 6.4481 3.7235 2.7519 H 0 0 0 0 0 0 \n 7.9609 3.9077 4.6650 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 10 1 0\n 3 4 1 0\n 3 27 1 0\n 3 28 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 2 0\n 6 30 1 0\n 7 8 1 0\n 8 9 2 0\n 8 31 1 0\n 9 32 1 0\n 10 11 1 0\n 10 15 1 0\n 10 33 1 0\n 11 12 1 0\n 11 34 1 0\n 11 35 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 36 1 0\n 19 20 2 0\n 19 37 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n";
sdf = sdf + " 21 38 1 0\n 22 39 1 0\nM END\n> <title>\n650954\n> <dipole moment>\n3.368747\n> <xLogP>\n5.159000\n> <Point Group>\nC1\n> <Moments of Inertia>\n153.1267248.3 821.0813608.3 914.7725228.3 \n> <thermodynamics dE, dH, S, dG, CP>\n258.2244268.3 258.8168648.3 147.4640968.3 214.8504338.3 77.1289988.3 \n\n$$$$\n1313786\n PCMODEL v9.1 1.00000 0.00000\n\n 42 45 0 0 0 0 1 V2000\n 13.4213 12.6027 8.9752 C 0 0 0 0 0 0 \n 13.5609 11.4070 8.2737 C 0 0 0 0 0 0 \n 12.7002 10.3374 8.5292 C 0 0 0 0 0 0 \n 11.6915 10.4631 9.4930 C 0 0 0 0 0 0 \n 11.5516 11.6702 10.1926 C 0 0 0 0 0 0 \n 12.4182 12.7344 9.9331 C 0 0 0 0 0 0 \n 10.7965 9.3841 9.7403 N 0 0 0 0 0 0 \n 9.4171 9.4572 9.9539 C 0 0 0 0 0 0 \n 8.9495 8.2485 10.2111 N 0 0 0 0 0 0 \n 9.9802 7.3575 10.1259 N 0 0 0 0 0 0 \n 11.0734 8.0314 9.8512 C 0 0 0 0 0 0 \n 12.6567 7.3143 9.8503 S 0 0 0 0 0 0 \n 12.2711 5.7174 9.0596 C 0 0 0 0 0 0 \n 11.8198 5.8893 7.6107 C 0 0 0 0 0 0 \n 11.8883 6.9644 7.0036 O 0 0 0 0 0 0 \n 11.3254 4.8185 6.9225 N 0 0 0 0 0 0 \n 11.2752 3.5313 7.3633 C 0 0 0 0 0 0 \n 11.6978 3.0325 8.4960 N 0 0 0 0 0 0 \n 11.4448 1.6737 8.5136 C 0 0 0 0 0 0 \n 10.8441 1.1658 7.3807 C 0 0 0 0 0 0 \n 10.5835 2.4339 6.2541 S 0 0 0 0 0 0 \n 8.5692 10.6470 9.8668 C 0 0 0 0 0 0 \n 8.3789 11.3745 8.6789 C 0 0 0 0 0 0 \n 7.5620 12.5100 8.6648 C 0 0 0 0 0 0 \n 6.9166 12.9131 9.8309 C 0 0 0 0 0 0 \n 7.0674 12.1873 11.0094 C 0 0 0 0 0 0 \n 7.8844 11.0546 11.0247 C 0 0 0 0 0 0 \n 5.9159 14.3120 9.8138 Cl 0 0 0 0 0 0 \n 9.0975 10.8998 7.1786 Cl 0 0 0 0 0 0 \n 11.0014 5.0068 5.9851 H 0 0 0 0 0 0 \n 14.0943 13.4323 8.7734 H 0 0 0 0 0 0 \n 14.3351 11.3078 7.5165 H 0 0 0 0 0 0 \n 12.8066 9.4383 7.9250 H 0 0 0 0 0 0 \n 10.8081 11.7980 10.9744 H 0 0 0 0 0 0 \n 12.3162 13.6657 10.4849 H 0 0 0 0 0 0 \n 13.1851 5.1164 9.0722 H 0 0 0 0 0 0 \n 11.4954 5.2201 9.6477 H 0 0 0 0 0 0 \n 11.7223 1.0939 9.3860 H 0 0 0 0 0 0 \n 10.5557 0.1464 7.1684 H 0 0 0 0 0 0 \n 7.4225 13.0715 7.7444 H 0 0 0 0 0 0 \n 6.5497 12.4916 11.9159 H 0 0 0 0 0 0 \n 7.9863 10.4846 11.9478 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 31 1 0\n 2 3 1 0\n 2 32 1 0\n 3 4 2 0\n 3 33 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 34 1 0\n 6 35 1 0\n 7 8 1 0\n 7 11 1 0\n 8 9 2 0\n 8 22 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 36 1 0\n 13 37 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 30 1 0\n 17 18 2 0\n 17 21 1 0\n 18 19 1 0\n 19 20 2 0\n 19 38 1 0\n 20 21 1 0\n 20 39 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n";
sdf = sdf + " 23 29 1 0\n 24 25 2 0\n 24 40 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 41 1 0\n 27 42 1 0\nM END\n> <title>\n1313786\n> <MMFF energy>\n43.279714\n> <dipole moment>\n2.318409\n> <xLogP>\n11.525001\n> <Point Group>\nC1\n> <Moments of Inertia>\n350.5255748.3 1371.0458988.3 1527.4855968.3 \n> <thermodynamics dE, dH, S, dG, CP>\n242.3935558.3 242.9859778.3 180.3433698.3 189.2165998.3 96.9586188.3 \n\n$$$$\n2387665\n PCMODEL v9.1 1.00000 0.00000\n\n 44 47 0 0 0 0 1 V2000\n 11.5443 11.4390 11.6895 C 0 0 0 0 0 0 \n 10.2561 10.6029 11.6480 C 0 0 0 0 0 0 \n 10.5518 9.1386 11.5535 N 0 0 0 0 0 0 \n 11.2745 8.8345 10.2887 C 0 0 0 0 0 0 \n 12.3635 9.8191 9.9203 C 0 0 0 0 0 0 \n 13.2543 9.4987 8.8842 C 0 0 0 0 0 0 \n 14.2595 10.3908 8.5108 C 0 0 0 0 0 0 \n 14.3863 11.6121 9.1670 C 0 0 0 0 0 0 \n 13.5035 11.9477 10.1924 C 0 0 0 0 0 0 \n 12.4806 11.0650 10.5653 C 0 0 0 0 0 0 \n 11.1641 8.3300 12.9117 S 0 0 0 0 0 0 \n 12.4306 8.9595 13.2282 O 0 0 0 0 0 0 \n 11.1570 6.9219 12.5565 O 0 0 0 0 0 0 \n 10.3241 8.3431 14.4697 C 0 0 0 0 0 0 \n 10.7001 8.7792 15.7267 C 0 0 0 0 0 0 \n 9.6737 8.5944 16.6968 C 0 0 0 0 0 0 \n 8.5479 8.0210 16.1493 C 0 0 0 0 0 0 \n 8.7362 7.7058 14.4788 S 0 0 0 0 0 0 \n 9.3333 10.9718 12.7984 C 0 0 0 0 0 0 \n 9.7322 11.4747 13.8457 O 0 0 0 0 0 0 \n 7.9814 10.6500 12.6427 O 0 0 0 0 0 0 \n 7.4097 10.3856 11.3846 C 0 0 0 0 0 0 \n 6.9922 11.4546 10.5970 C 0 0 0 0 0 0 \n 6.4148 11.1792 9.3643 C 0 0 0 0 0 0 \n 6.2408 9.8682 8.9265 C 0 0 0 0 0 0 \n 6.6408 8.8067 9.7405 C 0 0 0 0 0 0 \n 7.2219 9.0641 10.9826 C 0 0 0 0 0 0 \n 6.0195 12.1918 8.5824 F 0 0 0 0 0 0 \n 12.0724 11.3313 12.6428 H 0 0 0 0 0 0 \n 11.2765 12.5003 11.5990 H 0 0 0 0 0 0 \n 9.7526 10.8999 10.7195 H 0 0 0 0 0 0 \n 10.5273 8.8365 9.4839 H 0 0 0 0 0 0 \n 11.6909 7.8215 10.3111 H 0 0 0 0 0 0 \n 13.1759 8.5448 8.3662 H 0 0 0 0 0 0 \n 14.9498 10.1290 7.7130 H 0 0 0 0 0 0 \n 15.1775 12.3017 8.8843 H 0 0 0 0 0 0 \n 13.6208 12.9011 10.7033 H 0 0 0 0 0 0 \n 11.6709 9.2178 15.9282 H 0 0 0 0 0 0 \n 9.7563 8.8707 17.7411 H 0 0 0 0 0 0 \n 7.6230 7.7700 16.6506 H 0 0 0 0 0 0 \n 7.1030 12.4820 10.9249 H 0 0 0 0 0 0 \n 5.7856 9.6827 7.9582 H 0 0 0 0 0 0 \n 6.4949 7.7809 9.4099 H 0 0 0 0 0 0 \n 7.5253 8.2387 11.6192 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 10 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 19 1 0\n 2 31 1 0\n 3 4 1 0\n 3 11 1 0\n 4 5 1 0\n 4 32 1 0\n 4 33 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 34 1 0\n 7 8 2 0\n 7 35 1 0\n 8 9 1 0\n 8 36 1 0\n 9 10 2 0\n 9 37 1 0\n 11 12 2 0\n 11 13 2 0\n 11 14 1 0\n 14 15 2 0\n 14 18 1 0\n";
sdf = sdf + " 15 16 1 0\n 15 38 1 0\n 16 17 2 0\n 16 39 1 0\n 17 18 1 0\n 17 40 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 41 1 0\n 24 25 2 0\n 24 28 1 0\n 25 26 1 0\n 25 42 1 0\n 26 27 2 0\n 26 43 1 0\n 27 44 1 0\nM END\n> <title>\n2387665\n> <dipole moment>\n3.814153\n> <xLogP>\n4.504001\n> <Point Group>\nC1\n> <Moments of Inertia>\n491.4441228.3 524.1411748.3 829.1003428.3 \n> <thermodynamics dE, dH, S, dG, CP>\n248.6061258.3 249.1985638.3 168.9421088.3 198.8284618.3 93.7220468.3 \n\n$$$$\n345137\n PCMODEL v9.1 1.00000 0.00000\n\n 30 30 0 0 0 0 1 V2000\n 4.9234 7.9421 6.3560 C 0 0 0 0 0 0 \n 3.6530 7.2301 6.2049 N 0 0 0 0 0 0 \n 3.8019 5.7828 5.9260 C 0 0 0 0 0 0 \n 4.1636 5.3787 4.4569 C 0 0 0 0 0 0 \n 4.5296 3.8826 4.4419 C 0 0 0 0 0 0 \n 5.7509 3.6171 5.3469 C 0 0 0 0 0 0 \n 5.8621 4.6611 6.4768 C 0 0 0 0 0 0 \n 4.5718 5.0873 6.9330 O 0 0 0 0 0 0 \n 6.6093 4.0797 7.6831 C 0 0 0 0 0 0 \n 6.6980 5.0649 8.7137 O 0 0 0 0 0 0 \n 6.9464 3.6913 4.5595 O 0 0 0 0 0 0 \n 3.4310 3.0549 4.8335 O 0 0 0 0 0 0 \n 5.2283 6.1517 3.8777 O 0 0 0 0 0 0 \n 2.8533 7.4132 7.4154 N 0 0 0 0 0 0 \n 5.7983 5.4356 8.7955 H 0 0 0 0 0 0 \n 6.9664 2.8998 3.9882 H 0 0 0 0 0 0 \n 3.2589 3.1825 5.7850 H 0 0 0 0 0 0 \n 6.0517 5.6281 3.8602 H 0 0 0 0 0 0 \n 2.6410 8.4022 7.5645 H 0 0 0 0 0 0 \n 3.3540 7.0871 8.2452 H 0 0 0 0 0 0 \n 5.5367 7.8910 5.4543 H 0 0 0 0 0 0 \n 5.5150 7.5715 7.2007 H 0 0 0 0 0 0 \n 4.7369 9.0091 6.5284 H 0 0 0 0 0 0 \n 2.7938 5.3641 6.0603 H 0 0 0 0 0 0 \n 3.2807 5.5576 3.8318 H 0 0 0 0 0 0 \n 4.7783 3.5970 3.4126 H 0 0 0 0 0 0 \n 5.6880 2.6056 5.7660 H 0 0 0 0 0 0 \n 6.4246 5.5442 6.1501 H 0 0 0 0 0 0 \n 7.6234 3.7692 7.4149 H 0 0 0 0 0 0 \n 6.0739 3.2217 8.1030 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 21 1 0\n 1 22 1 0\n 1 23 1 0\n 2 3 1 0\n 2 14 1 0\n 3 4 1 0\n 3 8 1 0\n 3 24 1 0\n 4 5 1 0\n 4 13 1 0\n 4 25 1 0\n 5 6 1 0\n 5 12 1 0\n 5 26 1 0\n 6 7 1 0\n 6 11 1 0\n 6 27 1 0\n 7 8 1 0\n 7 9 1 0\n 7 28 1 0\n 9 10 1 0\n 9 29 1 0\n 9 30 1 0\n 10 15 1 0\n 11 16 1 0\n 12 17 1 0\n 13 18 1 0\n 14 19 1 0\n 14 20 1 0\nM END\n";
sdf = sdf + "> <title>\n345137\n> <dipole moment>\n2.560326\n> <xLogP>\n-4.000999\n> <Point Group>\nC1\n> <Moments of Inertia>\n106.9031608.3 134.5944218.3 178.6504368.3 \n> <thermodynamics dE, dH, S, dG, CP>\n331.3029798.3 331.8953868.3 121.1852578.3 295.7640088.3 60.1845328.3 \n\n$$$$\n524317\n PCMODEL v9.1 1.00000 0.00000\n\n 27 27 0 0 0 0 1 V2000\n 2.1693 -0.4087 4.8432 C 0 0 0 0 0 0 \n 2.4612 0.6197 3.7590 C 0 0 0 0 0 0 \n 3.5464 1.6082 4.2077 C 0 0 0 0 0 0 \n 4.0107 2.6443 3.1438 C 0 0 0 0 0 0 \n 2.8037 3.3700 2.5212 C 0 0 0 0 0 0 \n 5.0414 3.5929 3.7869 C 0 0 0 0 0 0 \n 4.7870 4.9615 3.9910 C 0 0 0 0 0 0 \n 5.7333 5.7941 4.5986 C 0 0 0 0 0 0 \n 6.9535 5.2781 5.0222 C 0 0 0 0 0 0 \n 7.2295 3.9281 4.8400 C 0 0 0 0 0 0 \n 6.2849 3.0967 4.2323 C 0 0 0 0 0 0 \n 4.8255 1.7759 1.7701 Cl 0 0 0 0 0 0 \n 1.8245 0.0762 5.7621 H 0 0 0 0 0 0 \n 1.3880 -1.0987 4.5094 H 0 0 0 0 0 0 \n 3.0628 -0.9962 5.0778 H 0 0 0 0 0 0 \n 1.5318 1.1535 3.5337 H 0 0 0 0 0 0 \n 2.7680 0.0926 2.8500 H 0 0 0 0 0 0 \n 3.1701 2.1504 5.0868 H 0 0 0 0 0 0 \n 4.4095 1.0295 4.5635 H 0 0 0 0 0 0 \n 2.1847 3.8461 3.2905 H 0 0 0 0 0 0 \n 3.1193 4.1476 1.8148 H 0 0 0 0 0 0 \n 2.1554 2.6856 1.9623 H 0 0 0 0 0 0 \n 3.8486 5.4165 3.6858 H 0 0 0 0 0 0 \n 5.5141 6.8496 4.7405 H 0 0 0 0 0 0 \n 7.6874 5.9269 5.4923 H 0 0 0 0 0 0 \n 8.1814 3.5183 5.1677 H 0 0 0 0 0 0 \n 6.5372 2.0451 4.1034 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 13 1 0\n 1 14 1 0\n 1 15 1 0\n 2 3 1 0\n 2 16 1 0\n 2 17 1 0\n 3 4 1 0\n 3 18 1 0\n 3 19 1 0\n 4 5 1 0\n 4 6 1 0\n 4 12 1 0\n 5 20 1 0\n 5 21 1 0\n 5 22 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 23 1 0\n 8 9 2 0\n 8 24 1 0\n 9 10 1 0\n 9 25 1 0\n 10 11 2 0\n 10 26 1 0\n 11 27 1 0\nM END\n> <title>\n524317\n> <dipole moment>\n2.476525\n> <xLogP>\n5.964000\n> <Point Group>\nC1\n> <Moments of Inertia>\n64.0652858.3 178.5881208.3 187.1218728.3 \n> <thermodynamics dE, dH, S, dG, CP>\n190.1942608.3 190.7866828.3 108.4681938.3 158.4468848.3 48.5134098.3 \n\n$$$$\n1703206\n PCMODEL v9.1 1.00000 0.00000\n\n 68 71 0 0 0 0 1 V2000\n 18.7579 19.7702 19.7485 C 0 0 0 0 0 0 \n 17.6766 20.6320 19.1199 C 0 0 0 0 0 0 \n 16.4928 19.8355 19.0075 O 0 0 0 0 0 0 \n 15.6744 20.1686 17.9600 C 0 0 0 0 0 0 \n 15.1471 19.0789 17.2630 C 0 0 0 0 0 0 \n 14.2956 19.2835 16.1734 C 0 0 0 0 0 0 \n 13.9684 20.5920 15.7821 C 0 0 0 0 0 0 \n 14.4696 21.6907 16.4845 C 0 0 0 0 0 0 \n 15.2986 21.4694 17.5989 C 0 0 0 0 0 0 \n";
sdf = sdf + " 15.7601 22.5488 18.3139 O 0 0 0 0 0 0 \n 14.8111 22.9010 19.3287 C 0 0 0 0 0 0 \n 15.3623 24.0906 20.0924 C 0 0 0 0 0 0 \n 14.1965 23.0003 16.1850 O 0 0 0 0 0 0 \n 13.5049 23.2729 14.9680 C 0 0 0 0 0 0 \n 13.4378 24.7799 14.7974 C 0 0 0 0 0 0 \n 13.7127 18.1680 15.4004 C 0 0 0 0 0 0 \n 12.9577 18.3465 14.4532 O 0 0 0 0 0 0 \n 14.1411 16.9542 15.9060 O 0 0 0 0 0 0 \n 13.6098 15.8639 15.2147 C 0 0 0 0 0 0 \n 12.3633 15.3586 15.5834 C 0 0 0 0 0 0 \n 11.8565 14.2519 14.9042 C 0 0 0 0 0 0 \n 12.6009 13.6560 13.8822 C 0 0 0 0 0 0 \n 13.8619 14.1563 13.5380 C 0 0 0 0 0 0 \n 14.3731 15.2655 14.2123 C 0 0 0 0 0 0 \n 12.0485 12.4889 13.1786 C 0 0 0 0 0 0 \n 12.7100 11.8794 12.3461 O 0 0 0 0 0 0 \n 10.6651 12.1058 13.5744 C 0 0 0 0 0 0 \n 10.0806 12.7458 14.5944 C 0 0 0 0 0 0 \n 10.6207 13.7951 15.2971 O 0 0 0 0 0 0 \n 10.0208 11.0466 12.9504 O 0 0 0 0 0 0 \n 9.8276 11.1416 11.5882 C 0 0 0 0 0 0 \n 10.1326 10.0222 10.8019 C 0 0 0 0 0 0 \n 9.8986 10.0841 9.4224 C 0 0 0 0 0 0 \n 9.3618 11.2364 8.8416 C 0 0 0 0 0 0 \n 9.0524 12.3510 9.6278 C 0 0 0 0 0 0 \n 9.2719 12.2899 11.0093 C 0 0 0 0 0 0 \n 8.4425 13.5762 9.0145 C 0 0 0 0 0 0 \n 10.7214 8.7860 11.4170 C 0 0 0 0 0 0 \n 19.6839 20.3379 19.8752 H 0 0 0 0 0 0 \n 18.4352 19.3975 20.7263 H 0 0 0 0 0 0 \n 18.9629 18.8943 19.1241 H 0 0 0 0 0 0 \n 18.0268 20.9848 18.1421 H 0 0 0 0 0 0 \n 17.4800 21.4853 19.7765 H 0 0 0 0 0 0 \n 15.4247 18.0780 17.5848 H 0 0 0 0 0 0 \n 13.3075 20.7272 14.9301 H 0 0 0 0 0 0 \n 13.8467 23.1732 18.8837 H 0 0 0 0 0 0 \n 14.6648 22.0623 20.0201 H 0 0 0 0 0 0 \n 15.5287 24.9373 19.4184 H 0 0 0 0 0 0 \n 14.6732 24.3985 20.8838 H 0 0 0 0 0 0 \n 16.3299 23.8451 20.5422 H 0 0 0 0 0 0 \n 12.4859 22.8727 15.0158 H 0 0 0 0 0 0 \n 14.0415 22.8401 14.1157 H 0 0 0 0 0 0 \n 12.9361 25.2433 15.6533 H 0 0 0 0 0 0 \n 12.8982 25.0456 13.8842 H 0 0 0 0 0 0 \n 14.4449 25.2073 14.7496 H 0 0 0 0 0 0 \n 11.7914 15.8249 16.3793 H 0 0 0 0 0 0 \n 14.4427 13.6857 12.7472 H 0 0 0 0 0 0 \n 15.3509 15.6602 13.9514 H 0 0 0 0 0 0 \n 9.0948 12.4996 14.9652 H 0 0 0 0 0 0 \n 10.1358 9.2339 8.7870 H 0 0 0 0 0 0 \n 9.1885 11.2558 7.7679 H 0 0 0 0 0 0 \n 8.9998 13.1386 11.6304 H 0 0 0 0 0 0 \n 8.8559 14.4815 9.4714 H 0 0 0 0 0 0 \n 7.3577 13.5666 9.1583 H 0 0 0 0 0 0 \n 8.6525 13.6286 7.9411 H 0 0 0 0 0 0 \n 10.8845 8.0033 10.6687 H 0 0 0 0 0 0 \n 11.6887 9.0153 11.8754 H 0 0 0 0 0 0 \n 10.0459 8.3814 12.1775 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 2 3 1 0\n 2 42 1 0\n 2 43 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 44 1 0\n 6 7 2 0\n 6 16 1 0\n 7 8 1 0\n 7 45 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 46 1 0\n 11 47 1 0\n 12 48 1 0\n 12 49 1 0\n 12 50 1 0\n 13 14 1 0\n 14 15 1 0\n 14 51 1 0\n 14 52 1 0\n 15 53 1 0\n 15 54 1 0\n 15 55 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 56 1 0\n 21 22 2 0\n";
sdf = sdf + " 21 29 1 0\n 22 23 1 0\n 22 25 1 0\n 23 24 2 0\n 23 57 1 0\n 24 58 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 2 0\n 27 30 1 0\n 28 29 1 0\n 28 59 1 0\n 30 31 1 0\n 31 32 2 0\n 31 36 1 0\n 32 33 1 0\n 32 38 1 0\n 33 34 2 0\n 33 60 1 0\n 34 35 1 0\n 34 61 1 0\n 35 36 2 0\n 35 37 1 0\n 36 62 1 0\n 37 63 1 0\n 37 64 1 0\n 37 65 1 0\n 38 66 1 0\n 38 67 1 0\n 38 68 1 0\nM END\n> <title>\n1703206\n> <dipole moment>\n4.193533\n> <xLogP>\n8.898000\n> <Point Group>\nC1\n> <Moments of Inertia>\n377.5979008.3 2935.1606458.3 3162.8671888.3 \n> <thermodynamics dE, dH, S, dG, CP>\n502.1397408.3 502.7321478.3 243.1858528.3 430.2262888.3 138.9200298.3 \n\n$$$$\n1182788\n PCMODEL v9.1 1.00000 0.00000\n\n 52 54 0 0 0 0 1 V2000\n 11.6254 13.6694 13.6478 C 0 0 0 0 0 0 \n 12.3718 12.8819 12.7182 O 0 0 0 0 0 0 \n 11.5501 12.1912 11.8661 C 0 0 0 0 0 0 \n 10.6425 11.2153 12.2870 C 0 0 0 0 0 0 \n 9.8051 10.5978 11.3591 C 0 0 0 0 0 0 \n 9.9304 10.8952 10.0006 C 0 0 0 0 0 0 \n 10.8935 11.8129 9.5591 C 0 0 0 0 0 0 \n 11.6934 12.4674 10.5037 C 0 0 0 0 0 0 \n 11.0072 12.0807 8.1184 C 0 0 0 0 0 0 \n 12.1364 12.3523 7.4415 C 0 0 0 0 0 0 \n 12.1817 12.6055 5.9800 C 0 0 0 0 0 0 \n 12.7901 13.5895 5.5642 O 0 0 0 0 0 0 \n 11.5469 11.7641 5.1103 N 0 0 0 0 0 0 \n 11.0071 10.4872 5.3190 C 0 0 0 0 0 0 \n 11.6337 9.5317 6.1234 C 0 0 0 0 0 0 \n 11.0609 8.2662 6.2945 C 0 0 0 0 0 0 \n 9.8633 7.9468 5.6485 C 0 0 0 0 0 0 \n 9.2627 8.8894 4.8058 C 0 0 0 0 0 0 \n 9.8359 10.1529 4.6372 C 0 0 0 0 0 0 \n 9.2155 6.6247 5.7970 C 0 0 0 0 0 0 \n 8.4091 6.2137 4.9708 O 0 0 0 0 0 0 \n 9.5172 5.8866 6.9076 N 0 0 0 0 0 0 \n 10.5042 10.8369 13.5965 O 0 0 0 0 0 0 \n 11.6323 10.0731 14.0522 C 0 0 0 0 0 0 \n 11.5092 8.6210 13.6472 C 0 0 0 0 0 0 \n 10.5037 7.8144 14.2000 C 0 0 0 0 0 0 \n 10.3705 6.4813 13.8061 C 0 0 0 0 0 0 \n 11.2398 5.9509 12.8551 C 0 0 0 0 0 0 \n 12.2421 6.7406 12.2956 C 0 0 0 0 0 0 \n 12.3758 8.0736 12.6895 C 0 0 0 0 0 0 \n 11.0685 4.3121 12.3595 Cl 0 0 0 0 0 0 \n 11.5090 12.1302 4.1659 H 0 0 0 0 0 0 \n 9.9467 6.2886 7.7280 H 0 0 0 0 0 0 \n 8.9702 5.0445 7.0388 H 0 0 0 0 0 0 \n 10.7387 14.1235 13.1906 H 0 0 0 0 0 0 \n 11.3455 13.0743 14.5216 H 0 0 0 0 0 0 \n 12.2758 14.4790 13.9931 H 0 0 0 0 0 0 \n 9.0750 9.8645 11.6909 H 0 0 0 0 0 0 \n 9.2834 10.3857 9.2894 H 0 0 0 0 0 0 \n 12.4209 13.2139 10.1956 H 0 0 0 0 0 0 \n 10.0676 12.0180 7.5720 H 0 0 0 0 0 0 \n 13.0927 12.4692 7.9385 H 0 0 0 0 0 0 \n 12.5826 9.7457 6.6083 H 0 0 0 0 0 0 \n 11.5822 7.5375 6.9082 H 0 0 0 0 0 0 \n 8.3425 8.6432 4.2784 H 0 0 0 0 0 0 \n 9.3470 10.8724 3.9849 H 0 0 0 0 0 0 \n 12.5898 10.4997 13.7288 H 0 0 0 0 0 0 \n 11.6375 10.1292 15.1476 H 0 0 0 0 0 0 \n 9.8144 8.2277 14.9340 H 0 0 0 0 0 0 \n 9.5867 5.8667 14.2405 H 0 0 0 0 0 0 \n 12.9194 6.3276 11.5533 H 0 0 0 0 0 0 \n";
sdf = sdf + " 13.1542 8.6864 12.2386 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 35 1 0\n 1 36 1 0\n 1 37 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 23 1 0\n 5 6 2 0\n 5 38 1 0\n 6 7 1 0\n 6 39 1 0\n 7 8 2 0\n 7 9 1 0\n 8 40 1 0\n 9 10 2 0\n 9 41 1 0\n 10 11 1 0\n 10 42 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 32 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 43 1 0\n 16 17 2 0\n 16 44 1 0\n 17 18 1 0\n 17 20 1 0\n 18 19 2 0\n 18 45 1 0\n 19 46 1 0\n 20 21 2 0\n 20 22 1 0\n 22 33 1 0\n 22 34 1 0\n 23 24 1 0\n 24 25 1 0\n 24 47 1 0\n 24 48 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 49 1 0\n 27 28 2 0\n 27 50 1 0\n 28 29 1 0\n 28 31 1 0\n 29 30 2 0\n 29 51 1 0\n 30 52 1 0\nM END\n> <title>\n1182788\n> <MMFF energy>\n50.240870\n> <dipole moment>\n4.834804\n> <xLogP>\n6.372001\n> <Point Group>\nC1\n> <Moments of Inertia>\n635.3120738.3 950.8922738.3 1470.2457288.3 \n> <thermodynamics dE, dH, S, dG, CP>\n319.3882758.3 319.9806828.3 197.9223188.3 260.9701548.3 109.2870188.3 \n\n$$$$\n1249412\n PCMODEL v9.1 1.00000 0.00000\n\n 40 42 0 0 0 0 1 V2000\n 5.6336 9.1066 6.4864 C 0 0 0 0 0 0 \n 6.3424 10.1321 7.1715 O 0 0 0 0 0 0 \n 7.6670 9.9248 7.4668 C 0 0 0 0 0 0 \n 8.3288 10.9420 8.1958 C 0 0 0 0 0 0 \n 9.6876 10.7593 8.5283 C 0 0 0 0 0 0 \n 10.3819 9.6066 8.1600 C 0 0 0 0 0 0 \n 9.7153 8.6139 7.4424 C 0 0 0 0 0 0 \n 8.3661 8.7670 7.0918 C 0 0 0 0 0 0 \n 10.4347 7.3953 7.0502 N 0 3 0 0 0 0 \n 11.6297 7.3039 7.3650 O 0 0 0 0 0 0 \n 9.8045 6.5307 6.4247 O 0 5 0 0 0 0 \n 7.6594 12.1762 8.6221 C 0 0 0 0 0 0 \n 6.5388 12.8754 8.2324 C 0 0 0 0 0 0 \n 6.4476 14.0022 9.0857 C 0 0 0 0 0 0 \n 7.5151 13.9561 9.9735 C 0 0 0 0 0 0 \n 8.2476 12.8372 9.6613 O 0 0 0 0 0 0 \n 7.8295 14.8746 11.0162 C 0 0 0 0 0 0 \n 8.8608 14.7448 11.8779 C 0 0 0 0 0 0 \n 9.0202 15.7928 12.8433 C 0 0 0 0 0 0 \n 9.1344 16.6545 13.6123 N 0 0 0 0 0 0 \n 9.8476 13.6452 11.9345 C 0 0 0 0 0 0 \n 9.4979 12.4051 12.4833 C 0 0 0 0 0 0 \n 10.4387 11.3818 12.5270 C 0 0 0 0 0 0 \n 11.7277 11.5675 12.0401 C 0 0 0 0 0 0 \n";
sdf = sdf + " 12.0854 12.7992 11.4952 C 0 0 0 0 0 0 \n 11.1484 13.8352 11.4410 C 0 0 0 0 0 0 \n 10.0972 10.1956 13.0470 F 0 0 0 0 0 0 \n 4.5990 9.4414 6.3643 H 0 0 0 0 0 0 \n 6.0491 8.9421 5.4869 H 0 0 0 0 0 0 \n 5.6167 8.1799 7.0692 H 0 0 0 0 0 0 \n 10.2216 11.5292 9.0841 H 0 0 0 0 0 0 \n 11.4280 9.5051 8.4408 H 0 0 0 0 0 0 \n 7.8759 7.9772 6.5309 H 0 0 0 0 0 0 \n 5.8645 12.6105 7.4306 H 0 0 0 0 0 0 \n 5.6824 14.7662 9.0607 H 0 0 0 0 0 0 \n 7.1758 15.7418 11.0985 H 0 0 0 0 0 0 \n 8.4995 12.2191 12.8675 H 0 0 0 0 0 0 \n 12.4432 10.7527 12.0902 H 0 0 0 0 0 0 \n 13.0916 12.9549 11.1136 H 0 0 0 0 0 0 \n 11.4411 14.7902 11.0079 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 12 1 0\n 5 6 2 0\n 5 31 1 0\n 6 7 1 0\n 6 32 1 0\n 7 8 2 0\n 7 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 11 1 0\n 12 13 2 0\n 12 16 1 0\n 13 14 1 0\n 13 34 1 0\n 14 15 2 0\n 14 35 1 0\n 15 16 1 0\n 15 17 1 0\n 17 18 2 0\n 17 36 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 3 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 37 1 0\n 23 24 2 0\n 23 27 1 0\n 24 25 1 0\n 24 38 1 0\n 25 26 2 0\n 25 39 1 0\n 26 40 1 0\nM END\n> <title>\n1249412\n> <MMFF94 energy>\n87.628066\n> <dipole moment>\n4.729087\n> <xLogP>\n3.695000\n> <Point Group>\nC1\n> <Moments of Inertia>\n288.5493778.3 699.7107548.3 909.6127938.3 \n> <thermodynamics dE, dH, S, dG, CP>\n283.2475898.3 283.8399968.3 169.3821118.3 233.3387308.3 87.4379968.3 \n\n$$$$\n26504\n PCMODEL v9.1 1.00000 0.00000\n\n 32 31 0 0 0 0 1 V2000\n 1.7002 0.7184 5.2581 C 0 0 0 0 0 0 \n 1.8826 2.0447 4.5089 C 0 0 0 0 0 0 \n 1.1876 1.9326 3.1475 C 0 0 0 0 0 0 \n 3.3912 2.3756 4.3825 C 0 0 0 0 0 0 \n 3.7121 3.8134 4.4396 N 0 0 0 0 0 0 \n 3.2219 4.5690 3.2937 C 0 0 0 0 0 0 \n 5.1588 4.0385 4.6642 C 0 0 0 0 0 0 \n 6.1519 3.5895 3.5689 C 0 0 0 0 0 0 \n 6.3684 2.1432 3.6364 N 0 0 0 0 0 0 \n 7.0113 1.5784 2.6880 C 0 0 0 0 0 0 \n 7.2060 0.2429 2.7123 N 0 0 0 0 0 0 \n 7.5719 2.1076 1.5788 N 0 0 0 0 0 0 \n 6.6571 -0.1646 3.4640 H 0 0 0 0 0 0 \n 6.9705 -0.1938 1.8295 H 0 0 0 0 0 0 \n 7.6981 3.1107 1.6172 H 0 0 0 0 0 0 \n 8.4410 1.6457 1.3361 H 0 0 0 0 0 0 \n 2.1212 0.7811 6.2673 H 0 0 0 0 0 0 \n 0.6384 0.4693 5.3583 H 0 0 0 0 0 0 \n 2.1955 -0.1060 4.7336 H 0 0 0 0 0 0 \n 1.3836 2.8248 5.0978 H 0 0 0 0 0 0 \n 1.6340 1.1359 2.5420 H 0 0 0 0 0 0 \n";
sdf = sdf + " 1.2433 2.8571 2.5707 H 0 0 0 0 0 0 \n 0.1255 1.6964 3.2768 H 0 0 0 0 0 0 \n 3.9065 1.8928 5.2233 H 0 0 0 0 0 0 \n 3.7870 1.9188 3.4673 H 0 0 0 0 0 0 \n 2.1335 4.6674 3.3375 H 0 0 0 0 0 0 \n 3.4993 4.1148 2.3367 H 0 0 0 0 0 0 \n 3.6050 5.5962 3.3060 H 0 0 0 0 0 0 \n 5.3008 5.1161 4.8213 H 0 0 0 0 0 0 \n 5.4423 3.5767 5.6194 H 0 0 0 0 0 0 \n 7.1070 4.0972 3.7524 H 0 0 0 0 0 0 \n 5.7947 3.9008 2.5813 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 17 1 0\n 1 18 1 0\n 1 19 1 0\n 2 3 1 0\n 2 4 1 0\n 2 20 1 0\n 3 21 1 0\n 3 22 1 0\n 3 23 1 0\n 4 5 1 0\n 4 24 1 0\n 4 25 1 0\n 5 6 1 0\n 5 7 1 0\n 6 26 1 0\n 6 27 1 0\n 6 28 1 0\n 7 8 1 0\n 7 29 1 0\n 7 30 1 0\n 8 9 1 0\n 8 31 1 0\n 8 32 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 11 13 1 0\n 11 14 1 0\n 12 15 1 0\n 12 16 1 0\nM END\n> <title>\n26504\n> <MMFF energy>\n-102.402330\n> <dipole moment>\n4.394566\n> <xLogP>\n3.513000\n> <Point Group>\nC1\n> <Moments of Inertia>\n69.5007108.3 178.3402408.3 210.9631358.3 \n> <thermodynamics dE, dH, S, dG, CP>\n86.8160788.3 87.4085018.3 119.9494868.3 51.6455618.3 56.1706588.3 \n\n$$$$\n1043812\n PCMODEL v9.1 1.00000 0.00000\n\n 75 79 0 0 0 0 1 V2000\n 10.0744 13.3011 15.2840 C 0 0 0 0 0 0 \n 10.3180 13.6800 13.8293 C 0 0 0 0 0 0 \n 11.4068 12.8922 13.2356 N 0 0 0 0 0 0 \n 11.0132 11.8473 12.2805 C 0 0 0 0 0 0 \n 10.8064 10.5094 12.9748 C 0 0 0 0 0 0 \n 12.7460 13.1545 13.5160 C 0 0 0 0 0 0 \n 13.1557 14.2790 14.2515 C 0 0 0 0 0 0 \n 14.5037 14.5492 14.5423 C 0 0 0 0 0 0 \n 15.5197 13.7004 14.1009 C 0 0 0 0 0 0 \n 15.1348 12.5697 13.3720 C 0 0 0 0 0 0 \n 13.7841 12.3112 13.0885 C 0 0 0 0 0 0 \n 17.0024 13.9136 14.4155 C 0 0 0 0 0 0 \n 17.4661 15.3498 14.5686 C 0 0 0 0 0 0 \n 17.5138 16.0571 15.7236 C 0 0 0 0 0 0 \n 18.0629 17.4855 15.7355 C 0 0 0 0 0 0 \n 18.1825 18.1794 14.3672 C 0 0 0 0 0 0 \n 18.7912 17.2026 13.3664 C 0 0 0 0 0 0 \n 17.9575 15.9507 13.2820 C 0 0 0 0 0 0 \n 17.7407 15.4146 12.1974 O 0 0 0 0 0 0 \n 16.9164 18.8384 13.8246 C 0 0 0 0 0 0 \n 15.6247 18.5267 14.2784 C 0 0 0 0 0 0 \n 14.5029 19.1559 13.7313 C 0 0 0 0 0 0 \n 14.6638 20.1044 12.7313 C 0 0 0 0 0 0 \n 15.9272 20.4373 12.2659 C 0 0 0 0 0 0 \n 17.0481 19.8073 12.8100 C 0 0 0 0 0 0 \n 13.5868 20.7091 12.2132 F 0 0 0 0 0 0 \n 17.0573 15.6568 16.9686 N 0 0 0 0 0 0 \n 16.5530 14.4239 17.4232 C 0 0 0 0 0 0 \n 15.7861 14.4295 18.6022 C 0 0 0 0 0 0 \n 15.2105 13.2592 19.1040 C 0 0 0 0 0 0 \n 15.3820 12.0567 18.4281 C 0 0 0 0 0 0 \n 16.1313 12.0269 17.2549 C 0 0 0 0 0 0 \n 16.7169 13.2007 16.7564 C 0 0 0 0 0 0 \n 17.4727 13.1117 15.5650 N 0 0 0 0 0 0 \n 18.7880 12.6578 15.5438 C 0 0 0 0 0 0 \n 19.4912 12.7199 14.5295 O 0 0 0 0 0 0 \n 19.4228 12.1289 16.8206 C 0 0 0 0 0 0 \n";
sdf = sdf + " 20.2524 13.2181 17.4937 C 0 0 0 0 0 0 \n 19.5787 13.8275 18.6896 C 0 0 0 0 0 0 \n 19.4495 15.0210 18.9128 O 0 0 0 0 0 0 \n 19.1639 12.9144 19.5869 O 0 0 0 0 0 0 \n 17.2686 16.2978 17.7324 H 0 0 0 0 0 0 \n 18.7478 13.4430 20.2991 H 0 0 0 0 0 0 \n 10.9556 13.4741 15.9085 H 0 0 0 0 0 0 \n 9.2514 13.8960 15.6930 H 0 0 0 0 0 0 \n 9.8047 12.2448 15.3776 H 0 0 0 0 0 0 \n 10.5062 14.7549 13.7301 H 0 0 0 0 0 0 \n 9.3835 13.5090 13.2805 H 0 0 0 0 0 0 \n 10.0765 12.1277 11.7824 H 0 0 0 0 0 0 \n 11.7370 11.7514 11.4630 H 0 0 0 0 0 0 \n 9.9870 10.5636 13.6981 H 0 0 0 0 0 0 \n 10.5526 9.7389 12.2399 H 0 0 0 0 0 0 \n 11.7033 10.1856 13.5112 H 0 0 0 0 0 0 \n 12.4315 14.9939 14.6281 H 0 0 0 0 0 0 \n 14.7303 15.4305 15.1338 H 0 0 0 0 0 0 \n 15.8870 11.8693 13.0131 H 0 0 0 0 0 0 \n 13.5754 11.4068 12.5262 H 0 0 0 0 0 0 \n 17.5316 13.4955 13.5485 H 0 0 0 0 0 0 \n 17.4670 18.1152 16.4096 H 0 0 0 0 0 0 \n 19.0660 17.4294 16.1826 H 0 0 0 0 0 0 \n 18.8983 19.0020 14.5116 H 0 0 0 0 0 0 \n 18.8715 17.6439 12.3667 H 0 0 0 0 0 0 \n 19.8014 16.9092 13.6773 H 0 0 0 0 0 0 \n 15.4577 17.7916 15.0597 H 0 0 0 0 0 0 \n 13.5050 18.9080 14.0786 H 0 0 0 0 0 0 \n 16.0334 21.1803 11.4823 H 0 0 0 0 0 0 \n 18.0327 20.0777 12.4321 H 0 0 0 0 0 0 \n 15.6166 15.3622 19.1355 H 0 0 0 0 0 0 \n 14.6134 13.2925 20.0119 H 0 0 0 0 0 0 \n 14.9222 11.1461 18.8032 H 0 0 0 0 0 0 \n 16.2440 11.0891 16.7161 H 0 0 0 0 0 0 \n 20.0936 11.3186 16.5045 H 0 0 0 0 0 0 \n 18.7003 11.6553 17.4847 H 0 0 0 0 0 0 \n 21.2000 12.7976 17.8510 H 0 0 0 0 0 0 \n 20.5012 14.0261 16.7961 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 44 1 0\n 1 45 1 0\n 1 46 1 0\n 2 3 1 0\n 2 47 1 0\n 2 48 1 0\n 3 4 1 0\n 3 6 1 0\n 4 5 1 0\n 4 49 1 0\n 4 50 1 0\n 5 51 1 0\n 5 52 1 0\n 5 53 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 54 1 0\n 8 9 2 0\n 8 55 1 0\n 9 10 1 0\n 9 12 1 0\n 10 11 2 0\n 10 56 1 0\n 11 57 1 0\n 12 13 1 0\n 12 34 1 0\n 12 58 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 27 1 0\n 15 16 1 0\n 15 59 1 0\n 15 60 1 0\n 16 17 1 0\n 16 20 1 0\n 16 61 1 0\n 17 18 1 0\n 17 62 1 0\n 17 63 1 0\n 18 19 2 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 64 1 0\n 22 23 2 0\n 22 65 1 0\n 23 24 1 0\n 23 26 1 0\n 24 25 2 0\n 24 66 1 0\n 25 67 1 0\n 27 28 1 0\n 27 42 1 0\n 28 29 2 0\n 28 33 1 0\n 29 30 1 0\n 29 68 1 0\n 30 31 2 0\n 30 69 1 0\n";
sdf = sdf + " 31 32 1 0\n 31 70 1 0\n 32 33 2 0\n 32 71 1 0\n 33 34 1 0\n 34 35 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 37 72 1 0\n 37 73 1 0\n 38 39 1 0\n 38 74 1 0\n 38 75 1 0\n 39 40 2 0\n 39 41 1 0\n 41 43 1 0\nM END\n> <title>\n1043812\n> <dipole moment>\n7.932575\n> <xLogP>\n8.739000\n> <Point Group>\nC1\n> <Moments of Inertia>\n978.1579598.3 1075.9722908.3 1653.7656258.3 \n> <thermodynamics dE, dH, S, dG, CP>\n450.6968698.3 451.2893078.3 231.9342508.3 382.1380928.3 143.9822698.3 \n\n$$$$\n12412\n PCMODEL v9.1 1.00000 0.00000\n\n110109 0 0 0 0 1 V2000\n 15.5101 18.8637 11.2505 C 0 0 0 0 0 0 \n 16.1037 17.4962 10.9549 C 0 0 0 0 0 0 \n 15.0356 16.4042 10.9552 C 0 0 0 0 0 0 \n 15.6493 15.0335 10.6661 C 0 0 0 0 0 0 \n 14.5941 13.9288 10.7143 C 0 0 0 0 0 0 \n 15.2176 12.5548 10.4633 C 0 0 0 0 0 0 \n 14.1740 11.4444 10.5836 C 0 0 0 0 0 0 \n 14.8140 10.0583 10.4788 C 0 0 0 0 0 0 \n 13.7874 8.9589 10.7607 C 0 0 0 0 0 0 \n 14.4475 7.5832 10.8998 C 0 0 0 0 0 0 \n 13.5351 6.5447 11.5624 C 0 0 0 0 0 0 \n 13.6663 6.4143 13.0914 C 0 0 0 0 0 0 \n 13.1769 7.6161 13.9078 C 0 0 0 0 0 0 \n 14.2896 8.6237 14.2132 C 0 0 0 0 0 0 \n 13.7326 9.9827 14.6453 C 0 0 0 0 0 0 \n 14.8396 11.0381 14.6668 C 0 0 0 0 0 0 \n 14.2973 12.4323 14.9866 C 0 0 0 0 0 0 \n 15.4026 13.4799 14.8530 C 0 0 0 0 0 0 \n 14.9081 14.8886 15.1871 C 0 0 0 0 0 0 \n 16.0320 15.9035 14.9834 C 0 0 0 0 0 0 \n 15.6223 17.3247 15.3781 C 0 0 0 0 0 0 \n 16.7616 18.2955 15.0601 C 0 0 0 0 0 0 \n 16.4968 19.7200 15.5461 C 0 0 0 0 0 0 \n 17.3598 20.7886 14.8581 C 0 0 0 0 0 0 \n 18.8174 20.9323 15.3248 C 0 0 0 0 0 0 \n 19.7449 19.7239 15.1696 C 0 0 0 0 0 0 \n 19.8531 19.1905 13.7373 C 0 0 0 0 0 0 \n 20.2791 17.7188 13.7147 C 0 0 0 0 0 0 \n 20.1311 17.1148 12.3152 C 0 0 0 0 0 0 \n 20.1347 15.5852 12.3649 C 0 0 0 0 0 0 \n 19.7884 14.9793 11.0033 C 0 0 0 0 0 0 \n 19.6696 13.4565 11.0893 C 0 0 0 0 0 0 \n 19.2134 12.8549 9.7593 C 0 0 0 0 0 0 \n 19.0842 11.3336 9.8538 C 0 0 0 0 0 0 \n 18.5800 10.7348 8.5413 C 0 0 0 0 0 0 \n 18.4665 9.2211 8.6273 C 0 0 0 0 0 0 \n 16.2973 19.6242 11.2574 H 0 0 0 0 0 0 \n 14.7727 19.1434 10.4917 H 0 0 0 0 0 0 \n 15.0188 18.8759 12.2285 H 0 0 0 0 0 0 \n 16.8624 17.2655 11.7096 H 0 0 0 0 0 0 \n 16.6107 17.5243 9.9834 H 0 0 0 0 0 0 \n 14.5329 16.3844 11.9298 H 0 0 0 0 0 0 \n 14.2723 16.6329 10.2017 H 0 0 0 0 0 0 \n 16.4332 14.8213 11.4032 H 0 0 0 0 0 0 \n 16.1271 15.0442 9.6789 H 0 0 0 0 0 0 \n 14.1060 13.9358 11.6966 H 0 0 0 0 0 0 \n 13.8170 14.1243 9.9657 H 0 0 0 0 0 0 \n 16.0216 12.3835 11.1896 H 0 0 0 0 0 0 \n 15.6707 12.5284 9.4655 H 0 0 0 0 0 0 \n 13.6616 11.5367 11.5491 H 0 0 0 0 0 0 \n 13.4126 11.5618 9.8032 H 0 0 0 0 0 0 \n 15.6351 9.9874 11.2025 H 0 0 0 0 0 0 \n 15.2483 9.9176 9.4822 H 0 0 0 0 0 0 \n 13.2347 9.2130 11.6674 H 0 0 0 0 0 0 \n 13.0473 8.9283 9.9515 H 0 0 0 0 0 0 \n 15.3969 7.6450 11.4431 H 0 0 0 0 0 0 \n 14.6997 7.2343 9.8902 H 0 0 0 0 0 0 \n 12.4880 6.7236 11.2893 H 0 0 0 0 0 0 \n 13.7957 5.5644 11.1418 H 0 0 0 0 0 0 \n 14.6998 6.1634 13.3590 H 0 0 0 0 0 0 \n 13.0577 5.5489 13.3852 H 0 0 0 0 0 0 \n 12.3307 8.0913 13.3993 H 0 0 0 0 0 0 \n 12.7872 7.2526 14.8675 H 0 0 0 0 0 0 \n 14.9308 8.7628 13.3401 H 0 0 0 0 0 0 \n";
sdf = sdf + " 14.9364 8.2232 15.0038 H 0 0 0 0 0 0 \n 12.9497 10.3014 13.9468 H 0 0 0 0 0 0 \n 13.2694 9.8985 15.6353 H 0 0 0 0 0 0 \n 15.3355 11.0620 13.6885 H 0 0 0 0 0 0 \n 15.6018 10.7589 15.4045 H 0 0 0 0 0 0 \n 13.4775 12.6791 14.3011 H 0 0 0 0 0 0 \n 13.8878 12.4450 16.0034 H 0 0 0 0 0 0 \n 15.7945 13.4652 13.8283 H 0 0 0 0 0 0 \n 16.2358 13.2189 15.5173 H 0 0 0 0 0 0 \n 14.0571 15.1478 14.5457 H 0 0 0 0 0 0 \n 14.5581 14.9212 16.2254 H 0 0 0 0 0 0 \n 16.3436 15.8896 13.9318 H 0 0 0 0 0 0 \n 16.9055 15.6044 15.5764 H 0 0 0 0 0 0 \n 14.7202 17.6213 14.8302 H 0 0 0 0 0 0 \n 15.3855 17.3591 16.4479 H 0 0 0 0 0 0 \n 16.9259 18.2944 13.9780 H 0 0 0 0 0 0 \n 17.6686 17.9126 15.5316 H 0 0 0 0 0 0 \n 15.4472 19.9666 15.3401 H 0 0 0 0 0 0 \n 16.6230 19.7747 16.6338 H 0 0 0 0 0 0 \n 16.8779 21.7575 15.0476 H 0 0 0 0 0 0 \n 17.3171 20.6571 13.7713 H 0 0 0 0 0 0 \n 19.2604 21.7750 14.7784 H 0 0 0 0 0 0 \n 18.8150 21.2267 16.3820 H 0 0 0 0 0 0 \n 19.4292 18.9415 15.8650 H 0 0 0 0 0 0 \n 20.7494 20.0120 15.5061 H 0 0 0 0 0 0 \n 18.8962 19.2827 13.2177 H 0 0 0 0 0 0 \n 20.5705 19.7968 13.1714 H 0 0 0 0 0 0 \n 19.6531 17.1540 14.4152 H 0 0 0 0 0 0 \n 21.3147 17.6187 14.0602 H 0 0 0 0 0 0 \n 19.1897 17.4518 11.8675 H 0 0 0 0 0 0 \n 20.9381 17.4753 11.6670 H 0 0 0 0 0 0 \n 19.3981 15.2438 13.1029 H 0 0 0 0 0 0 \n 21.1161 15.2267 12.6975 H 0 0 0 0 0 0 \n 18.8389 15.3977 10.6482 H 0 0 0 0 0 0 \n 20.5556 15.2527 10.2695 H 0 0 0 0 0 0 \n 18.9506 13.1878 11.8730 H 0 0 0 0 0 0 \n 20.6375 13.0289 11.3780 H 0 0 0 0 0 0 \n 18.2470 13.2876 9.4744 H 0 0 0 0 0 0 \n 19.9289 13.1164 8.9705 H 0 0 0 0 0 0 \n 18.3933 11.0713 10.6643 H 0 0 0 0 0 0 \n 20.0588 10.8988 10.1073 H 0 0 0 0 0 0 \n 17.5983 11.1549 8.2936 H 0 0 0 0 0 0 \n 19.2615 10.9988 7.7244 H 0 0 0 0 0 0 \n 17.7812 8.9224 9.4268 H 0 0 0 0 0 0 \n 18.0862 8.8156 7.6844 H 0 0 0 0 0 0 \n 19.4424 8.7658 8.8235 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 37 1 0\n 1 38 1 0\n 1 39 1 0\n 2 3 1 0\n 2 40 1 0\n 2 41 1 0\n 3 4 1 0\n 3 42 1 0\n 3 43 1 0\n 4 5 1 0\n 4 44 1 0\n 4 45 1 0\n 5 6 1 0\n 5 46 1 0\n 5 47 1 0\n 6 7 1 0\n 6 48 1 0\n 6 49 1 0\n 7 8 1 0\n 7 50 1 0\n 7 51 1 0\n 8 9 1 0\n 8 52 1 0\n 8 53 1 0\n 9 10 1 0\n 9 54 1 0\n 9 55 1 0\n 10 11 1 0\n 10 56 1 0\n 10 57 1 0\n 11 12 1 0\n 11 58 1 0\n 11 59 1 0\n 12 13 1 0\n 12 60 1 0\n 12 61 1 0\n 13 14 1 0\n 13 62 1 0\n 13 63 1 0\n 14 15 1 0\n 14 64 1 0\n 14 65 1 0\n 15 16 1 0\n 15 66 1 0\n 15 67 1 0\n 16 17 1 0\n 16 68 1 0\n 16 69 1 0\n 17 18 1 0\n 17 70 1 0\n 17 71 1 0\n 18 19 1 0\n 18 72 1 0\n";
sdf = sdf + " 18 73 1 0\n 19 20 1 0\n 19 74 1 0\n 19 75 1 0\n 20 21 1 0\n 20 76 1 0\n 20 77 1 0\n 21 22 1 0\n 21 78 1 0\n 21 79 1 0\n 22 23 1 0\n 22 80 1 0\n 22 81 1 0\n 23 24 1 0\n 23 82 1 0\n 23 83 1 0\n 24 25 1 0\n 24 84 1 0\n 24 85 1 0\n 25 26 1 0\n 25 86 1 0\n 25 87 1 0\n 26 27 1 0\n 26 88 1 0\n 26 89 1 0\n 27 28 1 0\n 27 90 1 0\n 27 91 1 0\n 28 29 1 0\n 28 92 1 0\n 28 93 1 0\n 29 30 1 0\n 29 94 1 0\n 29 95 1 0\n 30 31 1 0\n 30 96 1 0\n 30 97 1 0\n 31 32 1 0\n 31 98 1 0\n 31 99 1 0\n 32 33 1 0\n 32100 1 0\n 32101 1 0\n 33 34 1 0\n 33102 1 0\n 33103 1 0\n 34 35 1 0\n 34104 1 0\n 34105 1 0\n 35 36 1 0\n 35106 1 0\n 35107 1 0\n 36108 1 0\n 36109 1 0\n 36110 1 0\nM END\n> <title>\n12412\n> <dipole moment>\n0.000000\n> <xLogP>\n23.384001\n> <Point Group>\nC1\n> <Moments of Inertia>\n652.0938728.3 1889.9257818.3 2182.5708018.3 \n> <thermodynamics dE, dH, S, dG, CP>\n672.6798108.3 673.2722178.3 273.3171698.3 591.7827158.3 172.9017948.3 \n\n$$$$\n95747\n PCMODEL v9.1 1.00000 0.00000\n\n 31 33 0 0 0 0 1 V2000\n 3.7702 3.6322 5.6070 C 0 0 0 0 0 0 \n 4.5564 4.8254 5.0962 C 0 0 0 0 0 0 \n 4.2776 5.9374 5.9570 O 0 0 0 0 0 0 \n 5.0252 7.0263 5.5843 C 0 0 0 0 0 0 \n 4.4923 7.8687 4.6018 C 0 0 0 0 0 0 \n 5.2100 8.9836 4.1732 C 0 0 0 0 0 0 \n 6.4561 9.2609 4.7293 C 0 0 0 0 0 0 \n 6.9751 8.4327 5.7285 C 0 0 0 0 0 0 \n 6.2585 7.3146 6.1908 C 0 0 0 0 0 0 \n 6.8552 6.5011 7.2585 C 0 0 0 0 0 0 \n 8.1176 6.1208 7.2701 N 0 0 0 0 0 0 \n 8.3954 5.4179 8.4298 C 0 0 0 0 0 0 \n 9.6386 4.8480 8.7724 C 0 0 0 0 0 0 \n 9.7825 4.1676 9.9861 C 0 0 0 0 0 0 \n 8.7052 4.0494 10.8584 C 0 0 0 0 0 0 \n 7.4617 4.6054 10.5415 C 0 0 0 0 0 0 \n 7.3293 5.2870 9.3198 C 0 0 0 0 0 0 \n 5.9516 6.0764 8.6596 S 0 0 0 0 0 0 \n 4.0585 3.3933 6.6360 H 0 0 0 0 0 0 \n 2.6978 3.8538 5.6194 H 0 0 0 0 0 0 \n 3.9420 2.7537 4.9788 H 0 0 0 0 0 0 \n 4.2455 5.0522 4.0693 H 0 0 0 0 0 0 \n 5.6268 4.5865 5.1056 H 0 0 0 0 0 0 \n 3.5195 7.6510 4.1694 H 0 0 0 0 0 0 \n 4.7987 9.6336 3.4051 H 0 0 0 0 0 0 \n 7.0239 10.1248 4.3929 H 0 0 0 0 0 0 \n";
sdf = sdf + " 7.9483 8.6666 6.1584 H 0 0 0 0 0 0 \n 10.4762 4.9443 8.0889 H 0 0 0 0 0 0 \n 10.7437 3.7310 10.2466 H 0 0 0 0 0 0 \n 8.8302 3.5191 11.8004 H 0 0 0 0 0 0 \n 6.6219 4.5146 11.2237 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 19 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 1 0\n 2 22 1 0\n 2 23 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 24 1 0\n 6 7 2 0\n 6 25 1 0\n 7 8 1 0\n 7 26 1 0\n 8 9 2 0\n 8 27 1 0\n 9 10 1 0\n 10 11 2 0\n 10 18 1 0\n 11 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 28 1 0\n 14 15 2 0\n 14 29 1 0\n 15 16 1 0\n 15 30 1 0\n 16 17 2 0\n 16 31 1 0\n 17 18 1 0\nM END\n> <title>\n95747\n> <dipole moment>\n0.787237\n> <xLogP>\n6.334000\n> <Point Group>\nC1\n> <Moments of Inertia>\n115.7919018.3 340.6339118.3 406.2977298.3 \n> <thermodynamics dE, dH, S, dG, CP>\n217.8494578.3 218.4418798.3 128.8210918.3 180.0338758.3 61.2029698.3 \n\n$$$$\n1613410\n PCMODEL v9.1 1.00000 0.00000\n\n 62 65 0 0 0 0 1 V2000\n 8.6407 14.1365 11.3179 C 0 0 0 0 0 0 \n 9.9719 14.5870 10.9151 N 0 0 0 0 0 0 \n 10.0221 15.8996 10.2718 C 0 0 0 0 0 0 \n 11.0872 14.1534 11.6426 C 0 0 0 0 0 0 \n 11.0116 13.1206 12.5911 C 0 0 0 0 0 0 \n 12.1323 12.6736 13.3080 C 0 0 0 0 0 0 \n 13.3954 13.2333 13.0929 C 0 0 0 0 0 0 \n 13.4968 14.2562 12.1474 C 0 0 0 0 0 0 \n 12.3673 14.6956 11.4381 C 0 0 0 0 0 0 \n 14.6024 12.7165 13.8690 C 0 0 0 0 0 0 \n 15.0868 13.8159 14.7395 N 0 0 0 0 0 0 \n 15.9774 13.5805 15.7880 C 0 0 0 0 0 0 \n 16.0727 12.3653 16.4734 C 0 0 0 0 0 0 \n 16.9535 12.2251 17.5594 C 0 0 0 0 0 0 \n 17.7253 13.3029 18.0031 C 0 0 0 0 0 0 \n 17.6012 14.5295 17.3602 C 0 0 0 0 0 0 \n 16.7271 14.6642 16.2765 C 0 0 0 0 0 0 \n 17.0526 10.9321 18.2472 N 0 3 0 0 0 0 \n 16.2716 10.0317 17.9051 O 0 0 0 0 0 0 \n 17.9050 10.8177 19.1405 O 0 5 0 0 0 0 \n 15.9798 12.0174 12.8630 P 0 0 0 0 0 0 \n 17.0464 11.2892 13.6408 O 0 0 0 0 0 0 \n 16.5379 13.2935 12.0371 O 0 0 0 0 0 0 \n 17.4980 13.2356 11.0669 C 0 0 0 0 0 0 \n 17.7569 14.4299 10.3920 C 0 0 0 0 0 0 \n 18.7186 14.4730 9.3814 C 0 0 0 0 0 0 \n 19.4252 13.3199 9.0454 C 0 0 0 0 0 0 \n 19.1692 12.1274 9.7209 C 0 0 0 0 0 0 \n 18.2063 12.0838 10.7327 C 0 0 0 0 0 0 \n 15.2524 11.1271 11.7229 O 0 0 0 0 0 0 \n 14.4822 10.0374 12.0119 C 0 0 0 0 0 0 \n 14.7748 9.1461 13.0410 C 0 0 0 0 0 0 \n 13.9209 8.0692 13.2865 C 0 0 0 0 0 0 \n 12.7847 7.8818 12.4995 C 0 0 0 0 0 0 \n 12.5057 8.7653 11.4577 C 0 0 0 0 0 0 \n 13.3589 9.8401 11.2099 C 0 0 0 0 0 0 \n 15.3516 14.6334 14.1936 H 0 0 0 0 0 0 \n 7.8696 14.5305 10.6460 H 0 0 0 0 0 0 \n 8.4000 14.4741 12.3320 H 0 0 0 0 0 0 \n 8.5572 13.0458 11.2617 H 0 0 0 0 0 0 \n 9.0735 16.1368 9.7768 H 0 0 0 0 0 0 \n 10.2175 16.6907 11.0043 H 0 0 0 0 0 0 \n 10.7846 15.9278 9.4862 H 0 0 0 0 0 0 \n";
sdf = sdf + " 10.0685 12.6281 12.8079 H 0 0 0 0 0 0 \n 11.9956 11.8726 14.0326 H 0 0 0 0 0 0 \n 14.4486 14.7358 11.9356 H 0 0 0 0 0 0 \n 12.5272 15.4817 10.7062 H 0 0 0 0 0 0 \n 14.2450 11.8894 14.4916 H 0 0 0 0 0 0 \n 15.4735 11.5118 16.1734 H 0 0 0 0 0 0 \n 18.4074 13.2069 18.8448 H 0 0 0 0 0 0 \n 18.1781 15.3858 17.7014 H 0 0 0 0 0 0 \n 16.6388 15.6417 15.8057 H 0 0 0 0 0 0 \n 17.2097 15.3322 10.6502 H 0 0 0 0 0 0 \n 18.9171 15.4042 8.8575 H 0 0 0 0 0 0 \n 20.1762 13.3496 8.2602 H 0 0 0 0 0 0 \n 19.7221 11.2273 9.4629 H 0 0 0 0 0 0 \n 18.0396 11.1400 11.2431 H 0 0 0 0 0 0 \n 15.6673 9.2498 13.6517 H 0 0 0 0 0 0 \n 14.1490 7.3697 14.0876 H 0 0 0 0 0 0 \n 12.1232 7.0408 12.6917 H 0 0 0 0 0 0 \n 11.6255 8.6174 10.8373 H 0 0 0 0 0 0 \n 13.1369 10.5317 10.4005 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 38 1 0\n 1 39 1 0\n 1 40 1 0\n 2 3 1 0\n 2 4 1 0\n 3 41 1 0\n 3 42 1 0\n 3 43 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 44 1 0\n 6 7 2 0\n 6 45 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 8 46 1 0\n 9 47 1 0\n 10 11 1 0\n 10 21 1 0\n 10 48 1 0\n 11 12 1 0\n 11 37 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 49 1 0\n 14 15 2 0\n 14 18 1 0\n 15 16 1 0\n 15 50 1 0\n 16 17 2 0\n 16 51 1 0\n 17 52 1 0\n 18 19 2 0\n 18 20 1 0\n 21 22 2 0\n 21 23 1 0\n 21 30 1 0\n 23 24 1 0\n 24 25 2 0\n 24 29 1 0\n 25 26 1 0\n 25 53 1 0\n 26 27 2 0\n 26 54 1 0\n 27 28 1 0\n 27 55 1 0\n 28 29 2 0\n 28 56 1 0\n 29 57 1 0\n 30 31 1 0\n 31 32 2 0\n 31 36 1 0\n 32 33 1 0\n 32 58 1 0\n 33 34 2 0\n 33 59 1 0\n 34 35 1 0\n 34 60 1 0\n 35 36 2 0\n 35 61 1 0\n 36 62 1 0\nM END\n> <title>\n1613410\n> <MMFF94 energy>\n184.634133\n> <dipole moment>\n7.628805\n> <xLogP>\n5.696000\n> <Point Group>\nC1\n> <Moments of Inertia>\n781.2952278.3 1134.7586678.3 1287.9058848.3 \n> <thermodynamics dE, dH, S, dG, CP>\n509.3625188.3 509.9549268.3 216.1593178.3 445.5070508.3 125.0954368.3 \n\n";
sdf = sdf + "$$$$\n1247614\n PCMODEL v9.1 1.00000 0.00000\n\n 33 33 0 0 0 0 1 V2000\n 3.7599 5.8821 7.5593 C 0 0 0 0 0 0 \n 4.8594 4.8531 7.2646 C 0 0 0 0 0 0 \n 5.1131 3.8260 8.4207 C 0 0 0 0 0 0 \n 5.5762 4.5605 9.6965 C 0 0 0 0 0 0 \n 6.2404 2.8522 8.0122 C 0 0 0 0 0 0 \n 3.8579 3.0028 8.7667 C 0 0 0 0 0 0 \n 4.5404 4.1722 6.0010 N 0 0 0 0 0 0 \n 4.6926 4.6778 4.7317 C 0 0 0 0 0 0 \n 3.9469 4.3142 3.8277 O 0 0 0 0 0 0 \n 5.7568 5.6589 4.4474 C 0 0 0 0 0 0 \n 5.4340 6.8008 3.7188 C 0 0 0 0 0 0 \n 6.4525 7.6916 3.4418 C 0 0 0 0 0 0 \n 7.7349 7.5069 3.8271 N 0 0 0 0 0 0 \n 8.0193 6.3711 4.5015 C 0 0 0 0 0 0 \n 7.0743 5.4184 4.8307 C 0 0 0 0 0 0 \n 3.7429 3.5466 6.0265 H 0 0 0 0 0 0 \n 3.9690 6.4542 8.4670 H 0 0 0 0 0 0 \n 3.6770 6.6025 6.7374 H 0 0 0 0 0 0 \n 2.7789 5.4075 7.6640 H 0 0 0 0 0 0 \n 5.7829 5.4224 7.1207 H 0 0 0 0 0 0 \n 6.4397 5.2029 9.4914 H 0 0 0 0 0 0 \n 5.8717 3.8489 10.4764 H 0 0 0 0 0 0 \n 4.7821 5.1841 10.1191 H 0 0 0 0 0 0 \n 7.1563 3.3957 7.7547 H 0 0 0 0 0 0 \n 5.9565 2.2409 7.1489 H 0 0 0 0 0 0 \n 6.4841 2.1635 8.8296 H 0 0 0 0 0 0 \n 3.0421 3.6392 9.1243 H 0 0 0 0 0 0 \n 4.0726 2.2786 9.5614 H 0 0 0 0 0 0 \n 3.4921 2.4360 7.9047 H 0 0 0 0 0 0 \n 4.4216 6.9848 3.3768 H 0 0 0 0 0 0 \n 6.2633 8.6037 2.8826 H 0 0 0 0 0 0 \n 9.0638 6.2438 4.7721 H 0 0 0 0 0 0 \n 7.3577 4.5137 5.3552 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 17 1 0\n 1 18 1 0\n 1 19 1 0\n 2 3 1 0\n 2 7 1 0\n 2 20 1 0\n 3 4 1 0\n 3 5 1 0\n 3 6 1 0\n 4 21 1 0\n 4 22 1 0\n 4 23 1 0\n 5 24 1 0\n 5 25 1 0\n 5 26 1 0\n 6 27 1 0\n 6 28 1 0\n 6 29 1 0\n 7 8 1 0\n 7 16 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 30 1 0\n 12 13 2 0\n 12 31 1 0\n 13 14 1 0\n 14 15 2 0\n 14 32 1 0\n 15 33 1 0\nM END\n> <title>\n1247614\n> <MMFF energy>\n10.720559\n> <dipole moment>\n4.216221\n> <xLogP>\n4.987000\n> <Point Group>\nC1\n> <Moments of Inertia>\n80.4450388.3 236.9691938.3 263.1863408.3 \n> <thermodynamics dE, dH, S, dG, CP>\n195.9594578.3 196.5518808.3 123.3018268.3 159.7894298.3 60.6696748.3 \n\n$$$$\n233576\n PCMODEL v9.1 1.00000 0.00000\n\n 38 39 0 0 0 0 1 V2000\n 9.2837 8.3876 4.1103 C 0 0 0 0 0 0 \n 8.0057 8.9258 4.0083 C 0 0 0 0 0 0 \n 7.1463 8.9016 5.1086 C 0 0 0 0 0 0 \n 7.5461 8.3381 6.3350 C 0 0 0 0 0 0 \n 8.8431 7.7992 6.4144 C 0 0 0 0 0 0 \n 9.7014 7.8238 5.3115 C 0 0 0 0 0 0 \n 6.5638 8.3736 7.4998 C 0 0 0 0 0 0 \n 6.6088 9.5814 8.4723 C 0 0 0 0 0 0 \n";
sdf = sdf + " 8.0224 10.0228 8.9081 C 0 0 0 0 0 0 \n 8.0601 10.5763 10.3326 C 0 0 0 0 0 0 \n 7.0371 10.7291 11.0017 O 0 0 0 0 0 0 \n 9.3679 10.8968 10.9858 C 0 0 0 0 0 0 \n 9.3669 11.8328 12.0300 C 0 0 0 0 0 0 \n 10.5549 12.1665 12.6823 C 0 0 0 0 0 0 \n 11.7506 11.5612 12.3019 C 0 0 0 0 0 0 \n 11.7589 10.6202 11.2734 C 0 0 0 0 0 0 \n 10.5715 10.2837 10.6167 C 0 0 0 0 0 0 \n 8.8296 11.3492 7.7124 Br 0 0 0 0 0 0 \n 5.7546 10.6935 7.9043 C 0 0 0 0 0 0 \n 5.0491 10.6273 6.9108 O 0 0 0 0 0 0 \n 5.7491 11.8110 8.6475 O 0 0 0 0 0 0 \n 6.6911 7.0786 8.3019 N 0 3 0 0 0 0 \n 7.5232 7.0448 9.2213 O 0 0 0 0 0 0 \n 5.9406 6.1445 7.9903 O 0 5 0 0 0 0 \n 5.1210 12.4221 8.2082 H 0 0 0 0 0 0 \n 9.9526 8.4050 3.2538 H 0 0 0 0 0 0 \n 7.6739 9.3654 3.0707 H 0 0 0 0 0 0 \n 6.1515 9.3310 4.9909 H 0 0 0 0 0 0 \n 9.2218 7.3465 7.3289 H 0 0 0 0 0 0 \n 10.6995 7.3991 5.3908 H 0 0 0 0 0 0 \n 5.5503 8.2782 7.0828 H 0 0 0 0 0 0 \n 6.0467 9.2640 9.3637 H 0 0 0 0 0 0 \n 8.7004 9.1693 8.8868 H 0 0 0 0 0 0 \n 8.4377 12.3080 12.3400 H 0 0 0 0 0 0 \n 10.5445 12.8955 13.4888 H 0 0 0 0 0 0 \n 12.6760 11.8181 12.8120 H 0 0 0 0 0 0 \n 12.6929 10.1427 10.9857 H 0 0 0 0 0 0 \n 10.6196 9.5331 9.8345 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 26 1 0\n 2 3 1 0\n 2 27 1 0\n 3 4 2 0\n 3 28 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 29 1 0\n 6 30 1 0\n 7 8 1 0\n 7 22 1 0\n 7 31 1 0\n 8 9 1 0\n 8 19 1 0\n 8 32 1 0\n 9 10 1 0\n 9 18 1 0\n 9 33 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 34 1 0\n 14 15 2 0\n 14 35 1 0\n 15 16 1 0\n 15 36 1 0\n 16 17 2 0\n 16 37 1 0\n 17 38 1 0\n 19 20 2 0\n 19 21 1 0\n 21 25 1 0\n 22 23 2 0\n 22 24 1 0\nM END\n> <title>\n233576\n> <MMFF94 energy>\n23.424034\n> <dipole moment>\n4.459648\n> <xLogP>\n1.488000\n> <Point Group>\nC1\n> <Moments of Inertia>\n272.6660468.3 569.3810428.3 595.8740848.3 \n> <thermodynamics dE, dH, S, dG, CP>\n213.6586158.3 214.2510388.3 158.4171758.3 167.0189518.3 81.4847648.3 \n\n$$$$\n1263994\n PCMODEL v9.1 1.00000 0.00000\n\n 44 46 0 0 0 0 1 V2000\n 9.6321 7.3063 8.1298 C 0 0 0 0 0 0 \n 9.0490 8.0509 9.2792 C 0 0 0 0 0 0 \n 8.9869 7.6707 10.6049 C 0 0 0 0 0 0 \n 8.3391 8.6989 11.3257 C 0 0 0 0 0 0 \n 8.0138 9.7014 10.4263 C 0 0 0 0 0 0 \n 8.4658 9.3001 9.1770 N 0 0 0 0 0 0 \n 8.3088 10.0601 7.9322 C 0 0 0 0 0 0 \n 9.1429 11.3195 7.8870 C 0 0 0 0 0 0 \n 10.5015 11.3173 8.2383 C 0 0 0 0 0 0 \n 11.2564 12.4896 8.1676 C 0 0 0 0 0 0 \n";
sdf = sdf + " 10.6677 13.6753 7.7337 C 0 0 0 0 0 0 \n 9.3248 13.6893 7.3645 C 0 0 0 0 0 0 \n 8.5683 12.5181 7.4345 C 0 0 0 0 0 0 \n 7.3264 11.0076 10.6543 C 0 0 0 0 0 0 \n 8.0891 8.7712 12.7304 C 0 0 0 0 0 0 \n 7.6832 7.7854 13.5580 C 0 0 0 0 0 0 \n 7.4186 6.4663 13.0642 C 0 0 0 0 0 0 \n 7.2105 5.3821 12.7038 N 0 0 0 0 0 0 \n 7.4759 8.0136 15.0091 C 0 0 0 0 0 0 \n 8.1457 7.2211 15.9564 C 0 0 0 0 0 0 \n 7.9548 7.4387 17.3229 C 0 0 0 0 0 0 \n 7.0939 8.4443 17.7442 C 0 0 0 0 0 0 \n 6.4187 9.2383 16.8253 C 0 0 0 0 0 0 \n 6.6082 9.0242 15.4580 C 0 0 0 0 0 0 \n 6.9117 8.6510 19.0546 F 0 0 0 0 0 0 \n 10.0734 6.3606 8.4618 H 0 0 0 0 0 0 \n 10.4220 7.8907 7.6479 H 0 0 0 0 0 0 \n 8.8611 7.0715 7.3893 H 0 0 0 0 0 0 \n 9.3869 6.7428 10.9953 H 0 0 0 0 0 0 \n 7.2388 10.2810 7.8426 H 0 0 0 0 0 0 \n 8.5749 9.4231 7.0836 H 0 0 0 0 0 0 \n 10.9824 10.4031 8.5814 H 0 0 0 0 0 0 \n 12.3052 12.4761 8.4530 H 0 0 0 0 0 0 \n 11.2567 14.5872 7.6811 H 0 0 0 0 0 0 \n 8.8663 14.6128 7.0201 H 0 0 0 0 0 0 \n 7.5226 12.5505 7.1358 H 0 0 0 0 0 0 \n 6.7701 11.0043 11.5970 H 0 0 0 0 0 0 \n 6.6040 11.2268 9.8627 H 0 0 0 0 0 0 \n 8.0587 11.8194 10.7007 H 0 0 0 0 0 0 \n 8.2482 9.7564 13.1674 H 0 0 0 0 0 0 \n 8.8262 6.4317 15.6413 H 0 0 0 0 0 0 \n 8.4721 6.8308 18.0586 H 0 0 0 0 0 0 \n 5.7478 10.0154 17.1783 H 0 0 0 0 0 0 \n 6.0659 9.6459 14.7481 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 29 1 0\n 4 5 2 0\n 4 15 1 0\n 5 6 1 0\n 5 14 1 0\n 6 7 1 0\n 7 8 1 0\n 7 30 1 0\n 7 31 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 32 1 0\n 10 11 2 0\n 10 33 1 0\n 11 12 1 0\n 11 34 1 0\n 12 13 2 0\n 12 35 1 0\n 13 36 1 0\n 14 37 1 0\n 14 38 1 0\n 14 39 1 0\n 15 16 2 0\n 15 40 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 3 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 41 1 0\n 21 22 2 0\n 21 42 1 0\n 22 23 1 0\n 22 25 1 0\n 23 24 2 0\n 23 43 1 0\n 24 44 1 0\nM END\n> <title>\n1263994\n> <MMFF energy>\n76.700546\n> <dipole moment>\n5.571251\n> <xLogP>\n7.723000\n> <Point Group>\nC1\n> <Moments of Inertia>\n193.8764658.3 963.3280038.3 1083.5593268.3 \n> <thermodynamics dE, dH, S, dG, CP>\n309.4463508.3 310.0387888.3 163.0466318.3 261.4264228.3 86.6250618.3 \n\n$$$$\n2354773\n PCMODEL v9.1 1.00000 0.00000\n\n";
sdf = sdf + " 32 34 0 0 0 0 1 V2000\n 10.6003 7.6300 12.0809 C 0 0 0 0 0 0 \n 9.3120 7.9901 12.4716 C 0 0 0 0 0 0 \n 8.6338 9.0140 11.8015 C 0 0 0 0 0 0 \n 9.2213 9.6740 10.7163 C 0 0 0 0 0 0 \n 10.5263 9.3217 10.3631 C 0 0 0 0 0 0 \n 11.2147 8.3014 11.0267 C 0 0 0 0 0 0 \n 11.1665 10.0555 9.2672 C 0 0 0 0 0 0 \n 12.3263 9.8377 8.9311 O 0 0 0 0 0 0 \n 10.4153 10.9944 8.6263 N 0 0 0 0 0 0 \n 9.0129 11.2197 8.8135 C 0 0 0 0 0 0 \n 8.5596 10.7305 10.1009 N 0 0 0 0 0 0 \n 8.1929 10.6293 7.6741 C 0 0 0 0 0 0 \n 8.1723 9.2355 7.4565 C 0 0 0 0 0 0 \n 7.4301 8.6767 6.4168 C 0 0 0 0 0 0 \n 6.6920 9.4844 5.5611 C 0 0 0 0 0 0 \n 6.7015 10.8727 5.7537 C 0 0 0 0 0 0 \n 7.4473 11.4481 6.8034 C 0 0 0 0 0 0 \n 7.4985 12.7974 7.0419 O 0 0 0 0 0 0 \n 5.9149 11.7046 4.8363 N 0 3 0 0 0 0 \n 5.9640 12.9342 4.9989 O 0 0 0 0 0 0 \n 5.2489 11.1388 3.9598 O 0 5 0 0 0 0 \n 7.4265 6.9715 6.1943 Cl 0 0 0 0 0 0 \n 10.8778 11.4665 7.8642 H 0 0 0 0 0 0 \n 7.5517 10.7267 10.2046 H 0 0 0 0 0 0 \n 6.9693 13.2908 6.3769 H 0 0 0 0 0 0 \n 11.1304 6.8387 12.6050 H 0 0 0 0 0 0 \n 8.8365 7.4813 13.3068 H 0 0 0 0 0 0 \n 7.6389 9.2925 12.1395 H 0 0 0 0 0 0 \n 12.2273 8.0393 10.7287 H 0 0 0 0 0 0 \n 8.9026 12.3079 8.8350 H 0 0 0 0 0 0 \n 8.7453 8.5749 8.1047 H 0 0 0 0 0 0 \n 6.1204 9.0272 4.7556 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 26 1 0\n 2 3 1 0\n 2 27 1 0\n 3 4 2 0\n 3 28 1 0\n 4 5 1 0\n 4 11 1 0\n 5 6 2 0\n 5 7 1 0\n 6 29 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 9 23 1 0\n 10 11 1 0\n 10 12 1 0\n 10 30 1 0\n 11 24 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 31 1 0\n 14 15 2 0\n 14 22 1 0\n 15 16 1 0\n 15 32 1 0\n 16 17 2 0\n 16 19 1 0\n 17 18 1 0\n 18 25 1 0\n 19 20 2 0\n 19 21 1 0\nM END\n> <title>\n2354773\n> <MMFF94 energy>\n-10.071181\n> <dipole moment>\n3.989086\n> <xLogP>\n0.523000\n> <Point Group>\nC1\n> <Moments of Inertia>\n183.7325748.3 541.2365728.3 618.3827518.3 \n> <thermodynamics dE, dH, S, dG, CP>\n145.1956488.3 145.7880718.3 141.7636878.3 103.5212258.3 70.5698018.3 \n\n$$$$\n1482403\n PCMODEL v9.1 1.00000 0.00000\n\n 28 29 0 0 0 0 1 V2000\n 2.4045 6.8532 4.9571 C 0 0 0 0 0 0 \n 3.3842 5.8718 5.4312 N 0 0 0 0 0 0 \n 2.9867 5.1640 6.6515 C 0 0 0 0 0 0 \n 4.7231 5.9251 5.0558 C 0 0 0 0 0 0 \n 5.2988 6.6650 4.0956 C 0 0 0 0 0 0 \n 6.7400 6.6388 3.7221 C 0 0 0 0 0 0 \n 7.0828 7.0139 2.6039 O 0 0 0 0 0 0 \n 7.7365 6.1174 4.6894 C 0 0 0 0 0 0 \n 8.5912 5.1647 4.2772 C 0 0 0 0 0 0 \n 9.5412 4.6221 5.1063 N 0 0 0 0 0 0 \n 9.6050 5.0897 6.3051 C 0 0 0 0 0 0 \n 8.8088 6.0783 6.8329 N 0 0 0 0 0 0 \n";
sdf = sdf + " 7.8367 6.6762 6.0649 C 0 0 0 0 0 0 \n 7.1182 7.5941 6.4498 O 0 0 0 0 0 0 \n 9.0942 6.4072 8.1409 C 0 0 0 0 0 0 \n 10.0932 5.6939 8.6732 C 0 0 0 0 0 0 \n 10.7405 4.5487 7.5296 S 0 0 0 0 0 0 \n 1.3841 6.5679 5.2351 H 0 0 0 0 0 0 \n 2.4252 6.9302 3.8650 H 0 0 0 0 0 0 \n 2.6137 7.8376 5.3889 H 0 0 0 0 0 0 \n 1.9357 4.8592 6.6048 H 0 0 0 0 0 0 \n 3.5792 4.2531 6.7915 H 0 0 0 0 0 0 \n 3.1264 5.8096 7.5248 H 0 0 0 0 0 0 \n 5.3245 5.2375 5.6465 H 0 0 0 0 0 0 \n 4.7065 7.3174 3.4641 H 0 0 0 0 0 0 \n 8.5558 4.7715 3.2631 H 0 0 0 0 0 0 \n 8.5266 7.1846 8.6376 H 0 0 0 0 0 0 \n 10.4744 5.7957 9.6803 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 1 0\n 2 4 1 0\n 3 21 1 0\n 3 22 1 0\n 3 23 1 0\n 4 5 2 0\n 4 24 1 0\n 5 6 1 0\n 5 25 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 26 1 0\n 10 11 2 0\n 11 12 1 0\n 11 17 1 0\n 12 13 1 0\n 12 15 1 0\n 13 14 2 0\n 15 16 2 0\n 15 27 1 0\n 16 17 1 0\n 16 28 1 0\nM END\n> <title>\n1482403\n> <dipole moment>\n6.014032\n> <xLogP>\n1.731000\n> <Point Group>\nC1\n> <Moments of Inertia>\n108.8629768.3 349.9273078.3 404.6775518.3 \n> <thermodynamics dE, dH, S, dG, CP>\n156.6466988.3 157.2391368.3 129.2926948.3 118.6905148.3 59.0921908.3 \n\n$$$$\n296001\n PCMODEL v9.1 1.00000 0.00000\n\n 45 49 0 0 0 0 1 V2000\n 13.0403 9.0042 12.2592 C 0 0 0 0 0 0 \n 12.9355 9.6964 11.0240 O 0 0 0 0 0 0 \n 11.6789 9.9182 10.5187 C 0 0 0 0 0 0 \n 11.6166 10.5489 9.2653 C 0 0 0 0 0 0 \n 10.3680 10.8122 8.6826 C 0 0 0 0 0 0 \n 9.1576 10.4647 9.3199 C 0 0 0 0 0 0 \n 9.2386 9.8300 10.5800 C 0 0 0 0 0 0 \n 10.4924 9.5602 11.1621 C 0 0 0 0 0 0 \n 8.0024 9.4050 11.3457 C 0 0 0 0 0 0 \n 6.6913 9.9445 10.7608 C 0 0 0 0 0 0 \n 6.7280 9.8745 9.2329 C 0 0 0 0 0 0 \n 7.9356 10.7145 8.7778 C 0 0 0 0 0 0 \n 7.7221 11.8817 8.1241 C 0 0 0 0 0 0 \n 6.3788 12.4499 7.8246 C 0 0 0 0 0 0 \n 6.2784 13.5843 7.3731 O 0 0 0 0 0 0 \n 5.3194 11.6697 8.1781 N 0 0 0 0 0 0 \n 5.4325 10.2673 8.5030 C 0 0 0 0 0 0 \n 4.0854 9.9727 9.1804 C 0 0 0 0 0 0 \n 3.1206 10.8558 8.3809 C 0 0 0 0 0 0 \n 3.9413 12.1107 8.1043 C 0 0 0 0 0 0 \n 5.4680 9.5580 7.2602 O 0 0 0 0 0 0 \n 6.2928 8.1848 7.4141 S 0 0 0 0 0 0 \n 7.4104 8.2330 6.4201 O 0 0 0 0 0 0 \n 6.9272 8.4995 8.8607 O 0 0 0 0 0 0 \n 12.8239 10.8642 8.6903 O 0 0 0 0 0 0 \n 12.8110 11.4328 7.3889 C 0 0 0 0 0 0 \n 14.1039 8.8923 12.4909 H 0 0 0 0 0 0 \n 12.5824 9.5769 13.0723 H 0 0 0 0 0 0 \n 12.6089 8.0002 12.1890 H 0 0 0 0 0 0 \n 10.3272 11.2629 7.6955 H 0 0 0 0 0 0 \n 10.5109 9.0673 12.1291 H 0 0 0 0 0 0 \n 8.0817 9.7345 12.3888 H 0 0 0 0 0 0 \n 7.9701 8.3078 11.3504 H 0 0 0 0 0 0 \n 5.8772 9.3367 11.1723 H 0 0 0 0 0 0 \n 6.5310 10.9789 11.0918 H 0 0 0 0 0 0 \n 8.5168 12.5821 7.8837 H 0 0 0 0 0 0 \n";
sdf = sdf + " 3.7897 8.9204 9.1377 H 0 0 0 0 0 0 \n 4.0718 10.3080 10.2232 H 0 0 0 0 0 0 \n 2.1940 11.0706 8.9204 H 0 0 0 0 0 0 \n 2.8571 10.3629 7.4374 H 0 0 0 0 0 0 \n 3.7890 12.8722 8.8765 H 0 0 0 0 0 0 \n 3.7264 12.5497 7.1254 H 0 0 0 0 0 0 \n 13.8497 11.5904 7.0828 H 0 0 0 0 0 0 \n 12.3510 10.7534 6.6638 H 0 0 0 0 0 0 \n 12.3145 12.4087 7.3900 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 25 1 0\n 5 6 2 0\n 5 30 1 0\n 6 7 1 0\n 6 12 1 0\n 7 8 2 0\n 7 9 1 0\n 8 31 1 0\n 9 10 1 0\n 9 32 1 0\n 9 33 1 0\n 10 11 1 0\n 10 34 1 0\n 10 35 1 0\n 11 12 1 0\n 11 17 1 0\n 11 24 1 0\n 12 13 2 0\n 13 14 1 0\n 13 36 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 20 1 0\n 17 18 1 0\n 17 21 1 0\n 18 19 1 0\n 18 37 1 0\n 18 38 1 0\n 19 20 1 0\n 19 39 1 0\n 19 40 1 0\n 20 41 1 0\n 20 42 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 25 26 1 0\n 26 43 1 0\n 26 44 1 0\n 26 45 1 0\nM END\n> <title>\n296001\n> <dipole moment>\n9.144493\n> <xLogP>\n4.036000\n> <Point Group>\nC1\n> <Moments of Inertia>\n224.6073158.3 683.9817508.3 724.5343028.3 \n> <thermodynamics dE, dH, S, dG, CP>\n258.7158518.3 259.3082898.3 155.0499118.3 213.0801548.3 88.1018078.3 \n\n$$$$\n2121744\n PCMODEL v9.1 1.00000 0.00000\n\n 38 41 0 0 0 0 1 V2000\n 6.5553 13.1013 11.4084 C 0 0 0 0 0 0 \n 7.9431 13.2451 11.9568 C 0 0 0 0 0 0 \n 8.2823 14.2919 12.8180 C 0 0 0 0 0 0 \n 9.9204 14.2318 13.3131 S 0 0 0 0 0 0 \n 10.1755 12.8492 12.4044 C 0 0 0 0 0 0 \n 9.0894 12.3739 11.7001 C 0 0 0 0 0 0 \n 9.3815 11.2170 10.9510 C 0 0 0 0 0 0 \n 10.6248 10.6639 10.9969 N 0 0 0 0 0 0 \n 11.5644 11.2729 11.7413 C 0 0 0 0 0 0 \n 11.4212 12.3729 12.4753 N 0 0 0 0 0 0 \n 8.1624 10.4060 9.9611 S 0 0 0 0 0 0 \n 9.1577 9.8982 8.5192 C 0 0 0 0 0 0 \n 9.6124 8.4532 8.6934 C 0 0 0 0 0 0 \n 9.0882 7.5612 7.9081 N 0 0 0 0 0 0 \n 9.4749 6.2463 8.0779 C 0 0 0 0 0 0 \n 9.0786 5.3585 7.3273 O 0 0 0 0 0 0 \n 10.3819 5.8453 9.1863 C 0 0 0 0 0 0 \n 10.7239 4.5122 9.4297 C 0 0 0 0 0 0 \n 11.5836 4.2099 10.4849 C 0 0 0 0 0 0 \n 12.0988 5.2357 11.2805 C 0 0 0 0 0 0 \n 11.7535 6.5672 11.0283 C 0 0 0 0 0 0 \n 10.8775 6.8782 9.9869 C 0 0 0 0 0 0 \n 10.5472 8.1953 9.6699 N 0 0 0 0 0 0 \n";
sdf = sdf + " 7.4294 15.4062 13.3371 C 0 0 0 0 0 0 \n 10.7359 8.9266 10.3541 H 0 0 0 0 0 0 \n 6.4145 12.2331 10.7711 H 0 0 0 0 0 0 \n 6.2938 13.9848 10.8160 H 0 0 0 0 0 0 \n 5.8361 13.0136 12.2304 H 0 0 0 0 0 0 \n 12.5505 10.8179 11.7461 H 0 0 0 0 0 0 \n 10.0253 10.5485 8.3709 H 0 0 0 0 0 0 \n 8.5264 9.9732 7.6279 H 0 0 0 0 0 0 \n 10.3241 3.7192 8.8021 H 0 0 0 0 0 0 \n 11.8554 3.1759 10.6843 H 0 0 0 0 0 0 \n 12.7756 4.9968 12.0980 H 0 0 0 0 0 0 \n 12.1720 7.3521 11.6523 H 0 0 0 0 0 0 \n 6.4013 15.3366 12.9703 H 0 0 0 0 0 0 \n 7.3916 15.3856 14.4315 H 0 0 0 0 0 0 \n 7.8285 16.3756 13.0199 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 24 1 0\n 4 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 7 8 2 0\n 7 11 1 0\n 8 9 1 0\n 9 10 2 0\n 9 29 1 0\n 11 12 1 0\n 12 13 1 0\n 12 30 1 0\n 12 31 1 0\n 13 14 2 0\n 13 23 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 32 1 0\n 19 20 2 0\n 19 33 1 0\n 20 21 1 0\n 20 34 1 0\n 21 22 2 0\n 21 35 1 0\n 22 23 1 0\n 23 25 1 0\n 24 36 1 0\n 24 37 1 0\n 24 38 1 0\nM END\n> <title>\n2121744\n> <dipole moment>\n6.589244\n> <xLogP>\n9.661999\n> <Point Group>\nC1\n> <Moments of Inertia>\n164.6590888.3 845.6595468.3 961.6691898.3 \n> <thermodynamics dE, dH, S, dG, CP>\n203.8638768.3 204.4562998.3 164.9273998.3 155.2831888.3 81.2917568.3 \n\n$$$$\n1379027\n PCMODEL v9.1 1.00000 0.00000\n\n 43 45 0 0 0 0 1 V2000\n 9.0193 11.2104 10.9791 C 0 0 0 0 0 0 \n 8.6203 9.9857 10.1498 C 0 0 0 0 0 0 \n 8.3744 8.8262 10.9560 O 0 0 0 0 0 0 \n 7.8484 9.1358 12.2546 C 0 0 0 0 0 0 \n 7.0447 10.4382 12.2821 C 0 0 0 0 0 0 \n 7.9069 11.6094 11.9035 N 0 0 0 0 0 0 \n 8.3563 12.5892 13.2226 S 0 0 0 0 0 0 \n 7.1772 12.9613 13.9705 O 0 0 0 0 0 0 \n 9.4563 11.9111 13.8800 O 0 0 0 0 0 0 \n 8.9996 14.0559 12.4585 C 0 0 0 0 0 0 \n 8.2127 14.8917 11.6589 C 0 0 0 0 0 0 \n 8.7859 16.0436 11.1002 C 0 0 0 0 0 0 \n 10.1301 16.3521 11.3241 C 0 0 0 0 0 0 \n 10.9159 15.5019 12.1025 C 0 0 0 0 0 0 \n 10.3484 14.3714 12.6939 C 0 0 0 0 0 0 \n 12.3342 15.8343 12.3068 C 0 0 0 0 0 0 \n 12.6885 16.9741 12.5760 O 0 0 0 0 0 0 \n 13.2222 14.7676 12.1952 O 0 0 0 0 0 0 \n 13.0772 13.8848 11.1069 C 0 0 0 0 0 0 \n 13.0395 14.3689 9.7970 C 0 0 0 0 0 0 \n 12.8933 13.4687 8.7410 C 0 0 0 0 0 0 \n 12.8018 12.0957 9.0140 C 0 0 0 0 0 0 \n 12.8744 11.6143 10.3305 C 0 0 0 0 0 0 \n 13.0244 12.5181 11.3830 C 0 0 0 0 0 0 \n 12.6128 11.1512 7.9093 N 0 3 0 0 0 0 \n";
sdf = sdf + " 12.8714 11.5458 6.7644 O 0 0 0 0 0 0 \n 12.1816 10.0249 8.1913 O 0 5 0 0 0 0 \n 6.3876 14.5813 11.2420 Br 0 0 0 0 0 0 \n 9.2393 12.0480 10.3098 H 0 0 0 0 0 0 \n 9.9185 10.9687 11.5557 H 0 0 0 0 0 0 \n 7.7169 10.1901 9.5636 H 0 0 0 0 0 0 \n 9.4176 9.7311 9.4445 H 0 0 0 0 0 0 \n 8.6906 9.1837 12.9541 H 0 0 0 0 0 0 \n 7.2167 8.2955 12.5592 H 0 0 0 0 0 0 \n 6.2234 10.3951 11.5568 H 0 0 0 0 0 0 \n 6.5924 10.5753 13.2689 H 0 0 0 0 0 0 \n 8.1888 16.7151 10.4846 H 0 0 0 0 0 0 \n 10.5579 17.2539 10.8886 H 0 0 0 0 0 0 \n 10.9558 13.7414 13.3420 H 0 0 0 0 0 0 \n 13.1320 15.4330 9.5924 H 0 0 0 0 0 0 \n 12.8561 13.8456 7.7204 H 0 0 0 0 0 0 \n 12.8237 10.5483 10.5465 H 0 0 0 0 0 0 \n 13.0915 12.1591 12.4075 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 2 32 1 0\n 3 4 1 0\n 4 5 1 0\n 4 33 1 0\n 4 34 1 0\n 5 6 1 0\n 5 35 1 0\n 5 36 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 2 0\n 7 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 28 1 0\n 12 13 2 0\n 12 37 1 0\n 13 14 1 0\n 13 38 1 0\n 14 15 2 0\n 14 16 1 0\n 15 39 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 40 1 0\n 21 22 2 0\n 21 41 1 0\n 22 23 1 0\n 22 25 1 0\n 23 24 2 0\n 23 42 1 0\n 24 43 1 0\n 25 26 2 0\n 25 27 1 0\nM END\n> <title>\n1379027\n> <MMFF94 energy>\n103.791306\n> <dipole moment>\n2.485159\n> <xLogP>\n0.793000\n> <Point Group>\nCs\n> <Moments of Inertia>\n514.7305918.3 691.8054208.3 933.9986578.3 \n> <thermodynamics dE, dH, S, dG, CP>\n312.9862068.3 313.5786138.3 166.6620948.3 263.8883068.3 94.7230998.3 \n\n$$$$\n397614\n PCMODEL v9.1 1.00000 0.00000\n\n 62 66 0 0 0 0 1 V2000\n 8.4209 15.4380 16.5937 C 0 0 0 0 0 0 \n 9.7585 15.9187 16.5638 O 0 0 0 0 0 0 \n 10.7385 15.0017 16.3055 C 0 0 0 0 0 0 \n 10.5559 13.6358 16.1128 C 0 0 0 0 0 0 \n 11.6540 12.8033 15.8532 C 0 0 0 0 0 0 \n 12.9633 13.3099 15.7869 C 0 0 0 0 0 0 \n 13.1233 14.6939 15.9768 C 0 0 0 0 0 0 \n 12.0277 15.5240 16.2354 C 0 0 0 0 0 0 \n 14.1815 12.4237 15.4762 C 0 0 0 0 0 0 \n 14.3736 12.1122 13.9496 C 0 0 0 0 0 0 \n 13.5112 10.8570 13.7360 C 0 0 0 0 0 0 \n 13.7378 10.0140 14.9995 C 0 0 0 0 0 0 \n 14.1558 10.9889 16.1222 C 0 0 0 0 0 0 \n 15.5738 10.8718 16.5737 C 0 0 0 0 0 0 \n 16.2689 9.7766 17.0696 C 0 0 0 0 0 0 \n 17.6037 9.9602 17.4578 C 0 0 0 0 0 0 \n";
sdf = sdf + " 18.2157 11.2233 17.3586 C 0 0 0 0 0 0 \n 17.4917 12.3115 16.8683 C 0 0 0 0 0 0 \n 16.1845 12.1085 16.4806 C 0 0 0 0 0 0 \n 15.3860 13.0954 15.9737 O 0 0 0 0 0 0 \n 19.5061 11.5168 17.7095 O 0 0 0 0 0 0 \n 20.3144 10.4445 18.1767 C 0 0 0 0 0 0 \n 15.5712 8.6052 17.1336 O 0 0 0 0 0 0 \n 16.2381 7.4750 17.6819 C 0 0 0 0 0 0 \n 13.3213 10.8304 17.2758 O 0 0 0 0 0 0 \n 12.5279 9.3134 15.3295 O 0 0 0 0 0 0 \n 13.9257 10.0405 12.5293 C 0 0 0 0 0 0 \n 14.9260 10.2440 11.8543 O 0 0 0 0 0 0 \n 13.0836 9.0033 12.2425 N 0 0 0 0 0 0 \n 14.1474 13.2936 13.0177 C 0 0 0 0 0 0 \n 15.1963 14.2134 12.8382 C 0 0 0 0 0 0 \n 15.0448 15.3282 12.0120 C 0 0 0 0 0 0 \n 13.8402 15.5447 11.3512 C 0 0 0 0 0 0 \n 12.7895 14.6469 11.5186 C 0 0 0 0 0 0 \n 12.9404 13.5295 12.3450 C 0 0 0 0 0 0 \n 13.5995 11.5103 17.9187 H 0 0 0 0 0 0 \n 12.4947 9.3291 16.3124 H 0 0 0 0 0 0 \n 12.4506 8.6520 12.9550 H 0 0 0 0 0 0 \n 13.3783 8.3637 11.5161 H 0 0 0 0 0 0 \n 7.7628 16.2922 16.7799 H 0 0 0 0 0 0 \n 8.1350 15.0020 15.6307 H 0 0 0 0 0 0 \n 8.2774 14.7226 17.4101 H 0 0 0 0 0 0 \n 9.5727 13.1791 16.1567 H 0 0 0 0 0 0 \n 11.4515 11.7445 15.7099 H 0 0 0 0 0 0 \n 14.1080 15.1537 15.9094 H 0 0 0 0 0 0 \n 12.1856 16.5908 16.3738 H 0 0 0 0 0 0 \n 15.4222 11.8166 13.7856 H 0 0 0 0 0 0 \n 12.4480 11.0958 13.6251 H 0 0 0 0 0 0 \n 14.5032 9.2488 14.8274 H 0 0 0 0 0 0 \n 18.1704 9.1220 17.8426 H 0 0 0 0 0 0 \n 17.9490 13.2920 16.7850 H 0 0 0 0 0 0 \n 21.3103 10.8446 18.3895 H 0 0 0 0 0 0 \n 20.4237 9.6689 17.4114 H 0 0 0 0 0 0 \n 19.9167 10.0283 19.1081 H 0 0 0 0 0 0 \n 15.5329 6.6383 17.6809 H 0 0 0 0 0 0 \n 16.5374 7.6572 18.7193 H 0 0 0 0 0 0 \n 17.0967 7.1879 17.0662 H 0 0 0 0 0 0 \n 16.1473 14.0654 13.3470 H 0 0 0 0 0 0 \n 15.8682 16.0259 11.8859 H 0 0 0 0 0 0 \n 13.7191 16.4116 10.7078 H 0 0 0 0 0 0 \n 11.8455 14.8174 11.0077 H 0 0 0 0 0 0 \n 12.0880 12.8664 12.4545 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 40 1 0\n 1 41 1 0\n 1 42 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 43 1 0\n 5 6 2 0\n 5 44 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 45 1 0\n 8 46 1 0\n 9 10 1 0\n 9 13 1 0\n 9 20 1 0\n 10 11 1 0\n 10 30 1 0\n 10 47 1 0\n 11 12 1 0\n 11 27 1 0\n 11 48 1 0\n 12 13 1 0\n 12 26 1 0\n 12 49 1 0\n 13 14 1 0\n 13 25 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 23 1 0\n 16 17 2 0\n 16 50 1 0\n 17 18 1 0\n 17 21 1 0\n 18 19 2 0\n 18 51 1 0\n 19 20 1 0\n 21 22 1 0\n 22 52 1 0\n 22 53 1 0\n 22 54 1 0\n 23 24 1 0\n 24 55 1 0\n 24 56 1 0\n 24 57 1 0\n 25 36 1 0\n 26 37 1 0\n 27 28 2 0\n 27 29 1 0\n 29 38 1 0\n";
sdf = sdf + " 29 39 1 0\n 30 31 2 0\n 30 35 1 0\n 31 32 1 0\n 31 58 1 0\n 32 33 2 0\n 32 59 1 0\n 33 34 1 0\n 33 60 1 0\n 34 35 2 0\n 34 61 1 0\n 35 62 1 0\nM END\n> <title>\n397614\n> <MMFF94 energy>\n115.635751\n> <dipole moment>\n6.171796\n> <xLogP>\n2.049000\n> <Point Group>\nC1\n> <Moments of Inertia>\n535.8690808.3 1017.2757578.3 1064.6090098.3 \n> <thermodynamics dE, dH, S, dG, CP>\n444.0525518.3 444.6449588.3 202.3708958.3 384.3080758.3 125.8594828.3 \n\n$$$$\n2308730\n PCMODEL v9.1 1.00000 0.00000\n\n 50 52 0 0 0 0 1 V2000\n 14.9905 6.5304 2.2228 C 0 0 0 0 0 0 \n 14.1316 5.5913 3.0592 C 0 0 0 0 0 0 \n 12.7276 6.0254 3.0992 N 0 0 0 0 0 0 \n 11.7720 5.2175 2.3289 C 0 0 0 0 0 0 \n 11.6696 5.6991 0.8895 C 0 0 0 0 0 0 \n 12.3146 7.1240 3.8480 C 0 0 0 0 0 0 \n 13.1465 7.7417 4.7980 C 0 0 0 0 0 0 \n 12.7368 8.8508 5.5553 C 0 0 0 0 0 0 \n 11.4612 9.3832 5.3934 C 0 0 0 0 0 0 \n 10.6141 8.8028 4.4548 C 0 0 0 0 0 0 \n 11.0378 7.6949 3.7036 C 0 0 0 0 0 0 \n 11.0592 10.5579 6.1750 C 0 0 0 0 0 0 \n 10.0529 10.6747 7.0543 C 0 0 0 0 0 0 \n 9.7538 11.9380 7.7864 C 0 0 0 0 0 0 \n 10.3329 12.9908 7.5563 O 0 0 0 0 0 0 \n 8.7241 11.7403 8.6844 N 0 0 0 0 0 0 \n 8.1229 10.5026 8.6717 C 0 0 0 0 0 0 \n 6.8146 9.9854 9.5733 S 0 0 0 0 0 0 \n 8.9436 9.4495 7.5283 S 0 0 0 0 0 0 \n 8.2824 12.8558 9.4938 C 0 0 0 0 0 0 \n 8.6916 12.5858 10.8730 N 0 0 0 0 0 0 \n 8.4102 13.6872 11.7210 C 0 0 0 0 0 0 \n 7.1376 13.7853 12.3090 C 0 0 0 0 0 0 \n 6.7880 14.8920 13.0859 C 0 0 0 0 0 0 \n 7.7014 15.9245 13.2793 C 0 0 0 0 0 0 \n 8.9669 15.8520 12.6982 C 0 0 0 0 0 0 \n 9.3202 14.7432 11.9191 C 0 0 0 0 0 0 \n 11.2686 14.7049 11.1331 I 0 0 0 0 0 0 \n 8.1769 11.7725 11.2106 H 0 0 0 0 0 0 \n 16.0194 6.1590 2.1799 H 0 0 0 0 0 0 \n 14.6154 6.6030 1.1975 H 0 0 0 0 0 0 \n 15.0174 7.5422 2.6374 H 0 0 0 0 0 0 \n 14.5416 5.4805 4.0692 H 0 0 0 0 0 0 \n 14.2041 4.5905 2.6154 H 0 0 0 0 0 0 \n 12.0910 4.1676 2.3250 H 0 0 0 0 0 0 \n 10.7826 5.1997 2.8002 H 0 0 0 0 0 0 \n 12.6233 5.5805 0.3662 H 0 0 0 0 0 0 \n 10.9182 5.1146 0.3491 H 0 0 0 0 0 0 \n 11.3864 6.7544 0.8324 H 0 0 0 0 0 0 \n 14.1488 7.3708 4.9873 H 0 0 0 0 0 0 \n 13.4299 9.2811 6.2746 H 0 0 0 0 0 0 \n 9.6181 9.2026 4.2822 H 0 0 0 0 0 0 \n 10.3308 7.3039 2.9786 H 0 0 0 0 0 0 \n 11.6963 11.4258 6.0043 H 0 0 0 0 0 0 \n 8.7149 13.7920 9.1246 H 0 0 0 0 0 0 \n 7.1914 12.9407 9.4211 H 0 0 0 0 0 0 \n 6.4026 12.9965 12.1658 H 0 0 0 0 0 0 \n 5.8008 14.9477 13.5384 H 0 0 0 0 0 0 \n 7.4306 16.7854 13.8856 H 0 0 0 0 0 0 \n 9.6706 16.6639 12.8641 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 1 0\n 2 33 1 0\n 2 34 1 0\n 3 4 1 0\n 3 6 1 0\n 4 5 1 0\n 4 35 1 0\n 4 36 1 0\n 5 37 1 0\n 5 38 1 0\n 5 39 1 0\n 6 7 2 0\n 6 11 1 0\n";
sdf = sdf + " 7 8 1 0\n 7 40 1 0\n 8 9 2 0\n 8 41 1 0\n 9 10 1 0\n 9 12 1 0\n 10 11 2 0\n 10 42 1 0\n 11 43 1 0\n 12 13 2 0\n 12 44 1 0\n 13 14 1 0\n 13 19 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 20 1 0\n 17 18 2 0\n 17 19 1 0\n 20 21 1 0\n 20 45 1 0\n 20 46 1 0\n 21 22 1 0\n 21 29 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 47 1 0\n 24 25 2 0\n 24 48 1 0\n 25 26 1 0\n 25 49 1 0\n 26 27 2 0\n 26 50 1 0\n 27 28 1 0\nM END\n> <title>\n2308730\n> <dipole moment>\n2.500653\n> <xLogP>\n6.671000\n> <Point Group>\nC1\n> <Moments of Inertia>\n308.6570748.3 2106.3259288.3 2351.2753918.3 \n> <thermodynamics dE, dH, S, dG, CP>\n250.8367318.3 251.4291538.3 191.4308628.3 194.3540348.3 102.2575238.3 \n\n$$$$\n1930175\n PCMODEL v9.1 1.00000 0.00000\n\n 35 36 0 0 0 0 1 V2000\n 8.5079 6.5694 10.4842 C 0 0 0 0 0 0 \n 7.2445 6.7316 9.6624 C 0 0 0 0 0 0 \n 7.3244 5.8408 8.5378 O 0 0 0 0 0 0 \n 6.2423 5.8730 7.7121 C 0 0 0 0 0 0 \n 5.2587 6.5815 7.8645 O 0 0 0 0 0 0 \n 6.4473 4.8801 6.5697 C 0 0 0 0 0 0 \n 5.3312 4.7852 5.4760 N 0 3 0 0 0 0 \n 5.7218 3.6854 4.4769 C 0 0 0 0 0 0 \n 4.7332 3.6854 3.3083 C 0 0 0 0 0 0 \n 3.5246 4.5682 3.6319 C 0 0 0 0 0 0 \n 2.9699 4.1183 4.9935 C 0 0 0 0 0 0 \n 3.9669 4.4431 6.1091 C 0 0 0 0 0 0 \n 3.9983 6.0298 3.7309 C 0 0 0 0 0 0 \n 5.1937 6.1265 4.7108 C 0 0 0 0 0 0 \n 2.9250 6.8310 4.2153 O 0 0 0 0 0 0 \n 2.2432 6.8892 3.5194 H 0 0 0 0 0 0 \n 8.4926 7.2274 11.3575 H 0 0 0 0 0 0 \n 8.6169 5.5337 10.8229 H 0 0 0 0 0 0 \n 9.3922 6.8014 9.8815 H 0 0 0 0 0 0 \n 7.1612 7.7648 9.3074 H 0 0 0 0 0 0 \n 6.3697 6.4776 10.2714 H 0 0 0 0 0 0 \n 7.3671 5.1447 6.0369 H 0 0 0 0 0 0 \n 6.5341 3.8750 6.9967 H 0 0 0 0 0 0 \n 5.7075 2.7327 5.0186 H 0 0 0 0 0 0 \n 6.7420 3.8864 4.1314 H 0 0 0 0 0 0 \n 5.2298 4.0433 2.3980 H 0 0 0 0 0 0 \n 4.4159 2.6564 3.1010 H 0 0 0 0 0 0 \n 2.7474 4.4664 2.8664 H 0 0 0 0 0 0 \n 2.0086 4.6002 5.2073 H 0 0 0 0 0 0 \n 2.7691 3.0396 4.9783 H 0 0 0 0 0 0 \n 3.6283 5.3067 6.6868 H 0 0 0 0 0 0 \n 4.1109 3.5883 6.7786 H 0 0 0 0 0 0 \n 4.2962 6.4245 2.7532 H 0 0 0 0 0 0 \n 6.1365 6.2677 4.1706 H 0 0 0 0 0 0 \n 5.0627 6.9333 5.4361 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 17 1 0\n 1 18 1 0\n 1 19 1 0\n 2 3 1 0\n 2 20 1 0\n 2 21 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n";
sdf = sdf + " 6 22 1 0\n 6 23 1 0\n 7 8 1 0\n 7 12 1 0\n 7 14 1 0\n 8 9 1 0\n 8 24 1 0\n 8 25 1 0\n 9 10 1 0\n 9 26 1 0\n 9 27 1 0\n 10 11 1 0\n 10 13 1 0\n 10 28 1 0\n 11 12 1 0\n 11 29 1 0\n 11 30 1 0\n 12 31 1 0\n 12 32 1 0\n 13 14 1 0\n 13 15 1 0\n 13 33 1 0\n 14 34 1 0\n 14 35 1 0\n 15 16 1 0\nM END\n> <title>\n1930175\n> <dipole moment>\n7.461801\n> <xLogP>\n0.372000\n> <Point Group>\nC1\n> <Moments of Inertia>\n60.3541728.3 283.2462468.3 305.6903998.3 \n> <thermodynamics dE, dH, S, dG, CP>\n284.1076668.3 284.7001048.3 121.1458978.3 248.5804448.3 59.5972258.3 \n\n$$$$\n179309\n PCMODEL v9.1 1.00000 0.00000\n\n110111 0 0 0 0 1 V2000\n 20.3731 15.6820 18.9255 C 0 0 0 0 0 0 \n 18.9768 15.4211 18.3841 C 0 0 0 0 0 0 \n 18.1209 16.6865 18.4170 C 0 0 0 0 0 0 \n 16.7174 16.4209 17.8730 C 0 0 0 0 0 0 \n 15.8712 17.6926 17.8730 C 0 0 0 0 0 0 \n 14.4960 17.4569 17.2434 C 0 0 0 0 0 0 \n 13.6743 18.7466 17.2478 C 0 0 0 0 0 0 \n 12.2960 18.5567 16.6104 C 0 0 0 0 0 0 \n 11.4130 19.8038 16.7340 C 0 0 0 0 0 0 \n 10.4132 19.8068 17.9007 C 0 0 0 0 0 0 \n 11.0298 19.8003 19.3039 C 0 0 0 0 0 0 \n 11.0338 18.4003 19.9311 C 0 0 0 0 0 0 \n 11.8718 18.3310 21.2161 C 0 0 0 0 0 0 \n 11.6513 17.0003 21.9677 C 0 0 0 0 0 0 \n 12.5967 16.7871 23.1486 C 0 0 0 0 0 0 \n 13.5969 15.7754 22.6349 C 0 0 0 0 0 0 \n 12.7376 14.9477 21.6972 C 0 0 0 0 0 0 \n 11.8665 15.8950 21.0611 O 0 0 0 0 0 0 \n 13.5274 14.1434 20.6506 C 0 0 0 0 0 0 \n 12.5808 13.3209 19.7589 C 0 0 0 0 0 0 \n 13.2816 12.4687 18.6942 C 0 0 0 0 0 0 \n 13.9657 13.3051 17.6122 C 0 0 0 0 0 0 \n 14.5249 12.4209 16.4960 C 0 0 0 0 0 0 \n 15.1917 13.2604 15.4039 C 0 0 0 0 0 0 \n 15.7512 12.3767 14.2894 C 0 0 0 0 0 0 \n 16.2975 13.1514 13.0846 C 0 0 0 0 0 0 \n 17.4873 14.0633 13.4018 C 0 0 0 0 0 0 \n 17.0751 15.5244 13.5989 C 0 0 0 0 0 0 \n 18.2727 16.3910 13.9909 C 0 0 0 0 0 0 \n 17.8508 17.8429 14.2151 C 0 0 0 0 0 0 \n 19.0295 18.7016 14.6729 C 0 0 0 0 0 0 \n 18.5806 20.1287 14.9940 C 0 0 0 0 0 0 \n 19.7617 20.9938 15.4474 C 0 0 0 0 0 0 \n 19.4101 22.3987 15.8131 C 0 0 0 0 0 0 \n 18.2368 23.0290 15.8369 C 0 0 0 0 0 0 \n 18.4537 24.4279 16.2800 C 0 0 0 0 0 0 \n 19.8716 24.5231 16.5000 O 0 0 0 0 0 0 \n 20.4689 23.3255 16.2334 C 0 0 0 0 0 0 \n 21.6556 23.0776 16.3241 O 0 0 0 0 0 0 \n 17.7234 24.7604 17.5706 C 0 0 0 0 0 0 \n 14.4628 13.2800 21.2964 O 0 0 0 0 0 0 \n 13.2514 18.4702 20.8617 O 0 0 0 0 0 0 \n 13.9627 12.5717 21.7370 H 0 0 0 0 0 0 \n 13.4724 17.6844 20.3280 H 0 0 0 0 0 0 \n 20.3330 16.0228 19.9651 H 0 0 0 0 0 0 \n 20.9706 14.7657 18.8912 H 0 0 0 0 0 0 \n 20.8871 16.4458 18.3331 H 0 0 0 0 0 0 \n 18.5005 14.6330 18.9787 H 0 0 0 0 0 0 \n 19.0539 15.0494 17.3557 H 0 0 0 0 0 0 \n 18.0511 17.0587 19.4463 H 0 0 0 0 0 0 \n 18.6040 17.4711 17.8225 H 0 0 0 0 0 0 \n 16.2278 15.6569 18.4868 H 0 0 0 0 0 0 \n 16.7880 16.0242 16.8544 H 0 0 0 0 0 0 \n 15.7493 18.0486 18.9034 H 0 0 0 0 0 0 \n 16.3939 18.4831 17.3213 H 0 0 0 0 0 0 \n 13.9637 16.6780 17.8026 H 0 0 0 0 0 0 \n";
sdf = sdf + " 14.6152 17.0968 16.2145 H 0 0 0 0 0 0 \n 13.5764 19.0977 18.2767 H 0 0 0 0 0 0 \n 14.2172 19.5273 16.7003 H 0 0 0 0 0 0 \n 11.7857 17.6778 17.0170 H 0 0 0 0 0 0 \n 12.4512 18.3504 15.5433 H 0 0 0 0 0 0 \n 12.0301 20.7097 16.7734 H 0 0 0 0 0 0 \n 10.8205 19.8826 15.8130 H 0 0 0 0 0 0 \n 9.7066 18.9759 17.7850 H 0 0 0 0 0 0 \n 9.8178 20.7241 17.8031 H 0 0 0 0 0 0 \n 12.0285 20.2467 19.2903 H 0 0 0 0 0 0 \n 10.4227 20.4466 19.9513 H 0 0 0 0 0 0 \n 11.4283 17.6806 19.2073 H 0 0 0 0 0 0 \n 9.9980 18.1112 20.1475 H 0 0 0 0 0 0 \n 11.6201 19.1651 21.8804 H 0 0 0 0 0 0 \n 10.6092 16.9524 22.3055 H 0 0 0 0 0 0 \n 13.0602 17.7062 23.5188 H 0 0 0 0 0 0 \n 12.0354 16.3490 23.9835 H 0 0 0 0 0 0 \n 14.0529 15.1825 23.4328 H 0 0 0 0 0 0 \n 14.3962 16.2868 22.0867 H 0 0 0 0 0 0 \n 12.1150 14.2663 22.2928 H 0 0 0 0 0 0 \n 14.0945 14.8411 20.0249 H 0 0 0 0 0 0 \n 12.0062 12.6350 20.3950 H 0 0 0 0 0 0 \n 11.8562 13.9822 19.2689 H 0 0 0 0 0 0 \n 12.5251 11.8283 18.2233 H 0 0 0 0 0 0 \n 14.0098 11.7973 19.1641 H 0 0 0 0 0 0 \n 13.2492 14.0198 17.1896 H 0 0 0 0 0 0 \n 14.7828 13.8839 18.0528 H 0 0 0 0 0 0 \n 13.7145 11.8263 16.0575 H 0 0 0 0 0 0 \n 15.2536 11.7166 16.9154 H 0 0 0 0 0 0 \n 14.4622 13.9648 14.9868 H 0 0 0 0 0 0 \n 16.0002 13.8473 15.8528 H 0 0 0 0 0 0 \n 14.9598 11.7074 13.9293 H 0 0 0 0 0 0 \n 16.5419 11.7338 14.6959 H 0 0 0 0 0 0 \n 16.6285 12.4073 12.3489 H 0 0 0 0 0 0 \n 15.4898 13.7175 12.6056 H 0 0 0 0 0 0 \n 18.1888 14.0221 12.5587 H 0 0 0 0 0 0 \n 18.0319 13.6935 14.2786 H 0 0 0 0 0 0 \n 16.6354 15.9074 12.6696 H 0 0 0 0 0 0 \n 16.3028 15.6039 14.3700 H 0 0 0 0 0 0 \n 19.0371 16.3450 13.2060 H 0 0 0 0 0 0 \n 18.7257 15.9948 14.9077 H 0 0 0 0 0 0 \n 17.4347 18.2538 13.2872 H 0 0 0 0 0 0 \n 17.0547 17.8805 14.9672 H 0 0 0 0 0 0 \n 19.7959 18.7204 13.8887 H 0 0 0 0 0 0 \n 19.4888 18.2548 15.5628 H 0 0 0 0 0 0 \n 18.1132 20.5722 14.1059 H 0 0 0 0 0 0 \n 17.8181 20.0977 15.7824 H 0 0 0 0 0 0 \n 20.5096 21.0173 14.6447 H 0 0 0 0 0 0 \n 20.2385 20.5176 16.3136 H 0 0 0 0 0 0 \n 17.2759 22.6121 15.5772 H 0 0 0 0 0 0 \n 18.1790 25.1348 15.4899 H 0 0 0 0 0 0 \n 18.0332 24.0980 18.3872 H 0 0 0 0 0 0 \n 16.6386 24.6791 17.4483 H 0 0 0 0 0 0 \n 17.9629 25.7807 17.8892 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 45 1 0\n 1 46 1 0\n 1 47 1 0\n 2 3 1 0\n 2 48 1 0\n 2 49 1 0\n 3 4 1 0\n 3 50 1 0\n 3 51 1 0\n 4 5 1 0\n 4 52 1 0\n 4 53 1 0\n 5 6 1 0\n 5 54 1 0\n 5 55 1 0\n 6 7 1 0\n 6 56 1 0\n 6 57 1 0\n 7 8 1 0\n 7 58 1 0\n 7 59 1 0\n 8 9 1 0\n 8 60 1 0\n 8 61 1 0\n 9 10 1 0\n 9 62 1 0\n 9 63 1 0\n 10 11 1 0\n 10 64 1 0\n 10 65 1 0\n 11 12 1 0\n 11 66 1 0\n 11 67 1 0\n 12 13 1 0\n 12 68 1 0\n 12 69 1 0\n 13 14 1 0\n 13 42 1 0\n 13 70 1 0\n 14 15 1 0\n 14 18 1 0\n 14 71 1 0\n 15 16 1 0\n 15 72 1 0\n 15 73 1 0\n";
sdf = sdf + " 16 17 1 0\n 16 74 1 0\n 16 75 1 0\n 17 18 1 0\n 17 19 1 0\n 17 76 1 0\n 19 20 1 0\n 19 41 1 0\n 19 77 1 0\n 20 21 1 0\n 20 78 1 0\n 20 79 1 0\n 21 22 1 0\n 21 80 1 0\n 21 81 1 0\n 22 23 1 0\n 22 82 1 0\n 22 83 1 0\n 23 24 1 0\n 23 84 1 0\n 23 85 1 0\n 24 25 1 0\n 24 86 1 0\n 24 87 1 0\n 25 26 1 0\n 25 88 1 0\n 25 89 1 0\n 26 27 1 0\n 26 90 1 0\n 26 91 1 0\n 27 28 1 0\n 27 92 1 0\n 27 93 1 0\n 28 29 1 0\n 28 94 1 0\n 28 95 1 0\n 29 30 1 0\n 29 96 1 0\n 29 97 1 0\n 30 31 1 0\n 30 98 1 0\n 30 99 1 0\n 31 32 1 0\n 31100 1 0\n 31101 1 0\n 32 33 1 0\n 32102 1 0\n 32103 1 0\n 33 34 1 0\n 33104 1 0\n 33105 1 0\n 34 35 2 0\n 34 38 1 0\n 35 36 1 0\n 35106 1 0\n 36 37 1 0\n 36 40 1 0\n 36107 1 0\n 37 38 1 0\n 38 39 2 0\n 40108 1 0\n 40109 1 0\n 40110 1 0\n 41 43 1 0\n 42 44 1 0\nM END\n> <title>\n179309\n> <dipole moment>\n8.250777\n> <xLogP>\n17.476999\n> <Point Group>\nC1\n> <Moments of Inertia>\n1221.5627448.3 2032.6848148.3 2609.5786138.3 \n> <thermodynamics dE, dH, S, dG, CP>\n702.8489388.3 703.4414068.3 296.5509038.3 615.0247198.3 185.0442818.3 \n\n$$$$\n432029\n PCMODEL v9.1 1.00000 0.00000\n\n 26 28 0 0 0 0 1 V2000\n 1.6717 3.3608 2.2660 C 0 0 0 0 0 0 \n 2.7437 2.3228 2.5460 C 0 0 0 0 0 0 \n 3.7876 2.9048 3.4633 C 0 0 0 0 0 0 \n 3.9911 4.2921 3.4751 C 0 0 0 0 0 0 \n 4.9487 4.8614 4.3131 C 0 0 0 0 0 0 \n 5.7174 4.0357 5.1269 C 0 0 0 0 0 0 \n 5.5410 2.6561 5.1170 C 0 0 0 0 0 0 \n 4.5777 2.0866 4.2832 C 0 0 0 0 0 0 \n 6.6689 4.5471 5.9598 O 0 0 0 0 0 0 \n 3.2604 5.1597 2.7039 O 0 0 0 0 0 0 \n 2.4475 4.5381 1.6855 C 0 0 0 0 0 0 \n 3.1456 4.1719 0.4358 N 0 0 0 0 0 0 \n 3.5505 2.9566 0.3672 C 0 0 0 0 0 0 \n 3.3515 1.9660 1.2740 N 0 0 0 0 0 0 \n 4.2365 2.5073 -0.7055 N 0 0 0 0 0 0 \n 6.6971 5.5108 5.8369 H 0 0 0 0 0 0 \n";
sdf = sdf + " 4.1577 1.3575 1.3639 H 0 0 0 0 0 0 \n 4.2326 3.2081 -1.4403 H 0 0 0 0 0 0 \n 3.8898 1.6206 -1.0483 H 0 0 0 0 0 0 \n 1.1525 3.6486 3.1882 H 0 0 0 0 0 0 \n 0.9299 2.9833 1.5518 H 0 0 0 0 0 0 \n 2.2889 1.4356 3.0007 H 0 0 0 0 0 0 \n 5.0822 5.9380 4.3102 H 0 0 0 0 0 0 \n 6.1539 2.0274 5.7572 H 0 0 0 0 0 0 \n 4.4467 1.0075 4.2809 H 0 0 0 0 0 0 \n 1.7107 5.3013 1.4091 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 11 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 1 0\n 2 14 1 0\n 2 22 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 10 1 0\n 5 6 2 0\n 5 23 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 24 1 0\n 8 25 1 0\n 9 16 1 0\n 10 11 1 0\n 11 12 1 0\n 11 26 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 14 17 1 0\n 15 18 1 0\n 15 19 1 0\nM END\n> <title>\n432029\n> <dipole moment>\n3.343093\n> <xLogP>\n3.424000\n> <Point Group>\nC1\n> <Moments of Inertia>\n66.4307798.3 194.8273168.3 208.4736638.3 \n> <thermodynamics dE, dH, S, dG, CP>\n-16.5545488.3 -15.9621238.3 103.0204168.3 -46.6776588.3 48.8915418.3 \n\n$$$$\n2386851\n PCMODEL v9.1 1.00000 0.00000\n\n 50 52 0 0 0 0 1 V2000\n 7.0541 8.5626 11.4056 C 0 0 0 0 0 0 \n 8.5303 8.7081 11.7583 C 0 0 0 0 0 0 \n 9.0460 10.0662 11.2491 C 0 0 0 0 0 0 \n 9.2218 11.0015 12.0244 O 0 0 0 0 0 0 \n 9.2601 10.0838 9.8826 N 0 0 0 0 0 0 \n 9.7552 11.1430 9.0867 C 0 0 0 0 0 0 \n 10.0755 12.4031 9.6007 C 0 0 0 0 0 0 \n 10.5679 13.4126 8.7615 C 0 0 0 0 0 0 \n 10.7440 13.1678 7.3956 C 0 0 0 0 0 0 \n 10.4261 11.9159 6.8690 C 0 0 0 0 0 0 \n 9.9352 10.9145 7.7090 C 0 0 0 0 0 0 \n 9.5496 9.3807 7.0055 Cl 0 0 0 0 0 0 \n 11.3475 14.3664 6.3086 Cl 0 0 0 0 0 0 \n 10.9396 14.9409 9.4792 Cl 0 0 0 0 0 0 \n 9.2197 7.5915 11.1577 O 0 0 0 0 0 0 \n 10.5690 7.4462 11.2198 C 0 0 0 0 0 0 \n 11.1938 6.8426 10.3600 O 0 0 0 0 0 0 \n 11.2742 8.0777 12.3519 C 0 0 0 0 0 0 \n 12.2658 9.0275 12.0761 C 0 0 0 0 0 0 \n 12.9179 9.6704 13.1279 C 0 0 0 0 0 0 \n 12.5761 9.3471 14.4451 C 0 0 0 0 0 0 \n 11.6225 8.3601 14.7232 C 0 0 0 0 0 0 \n 10.9722 7.7166 13.6702 C 0 0 0 0 0 0 \n 13.3573 10.1913 15.7997 S 0 0 0 0 0 0 \n 13.6500 9.2037 16.8160 O 0 0 0 0 0 0 \n 14.3922 11.0539 15.2698 O 0 0 0 0 0 0 \n 12.0999 11.1783 16.3687 N 0 0 0 0 0 0 \n 12.3655 11.8551 17.6689 C 0 0 0 0 0 0 \n 12.0419 13.3247 17.4347 C 0 0 0 0 0 0 \n 11.0045 13.2796 16.3319 C 0 0 0 0 0 0 \n 11.5478 12.1866 15.4255 C 0 0 0 0 0 0 \n 9.1119 9.2031 9.3881 H 0 0 0 0 0 0 \n 6.4643 9.3894 11.8140 H 0 0 0 0 0 0 \n 6.9030 8.5367 10.3206 H 0 0 0 0 0 0 \n 6.6594 7.6202 11.8004 H 0 0 0 0 0 0 \n 8.6283 8.6657 12.8469 H 0 0 0 0 0 0 \n 9.9517 12.6320 10.6547 H 0 0 0 0 0 0 \n 10.5602 11.7202 5.8077 H 0 0 0 0 0 0 \n 12.5209 9.2749 11.0475 H 0 0 0 0 0 0 \n 13.6776 10.4202 12.9159 H 0 0 0 0 0 0 \n 11.3846 8.1015 15.7536 H 0 0 0 0 0 0 \n 10.2336 6.9465 13.8803 H 0 0 0 0 0 0 \n 11.6955 11.4221 18.4195 H 0 0 0 0 0 0 \n";
sdf = sdf + " 13.3959 11.7341 18.0156 H 0 0 0 0 0 0 \n 12.9367 13.8549 17.0867 H 0 0 0 0 0 0 \n 11.6812 13.8222 18.3393 H 0 0 0 0 0 0 \n 10.0292 12.9884 16.7400 H 0 0 0 0 0 0 \n 10.8917 14.2358 15.8138 H 0 0 0 0 0 0 \n 10.7553 11.7517 14.8106 H 0 0 0 0 0 0 \n 12.3299 12.5937 14.7760 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 1 0\n 2 15 1 0\n 2 36 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 32 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 37 1 0\n 8 9 2 0\n 8 14 1 0\n 9 10 1 0\n 9 13 1 0\n 10 11 2 0\n 10 38 1 0\n 11 12 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 39 1 0\n 20 21 2 0\n 20 40 1 0\n 21 22 1 0\n 21 24 1 0\n 22 23 2 0\n 22 41 1 0\n 23 42 1 0\n 24 25 2 0\n 24 26 2 0\n 24 27 1 0\n 27 28 1 0\n 27 31 1 0\n 28 29 1 0\n 28 43 1 0\n 28 44 1 0\n 29 30 1 0\n 29 45 1 0\n 29 46 1 0\n 30 31 1 0\n 30 47 1 0\n 30 48 1 0\n 31 49 1 0\n 31 50 1 0\nM END\n> <title>\n2386851\n> <dipole moment>\n6.383612\n> <xLogP>\n5.876000\n> <Point Group>\nC1\n> <Moments of Inertia>\n561.9888928.3 1257.1533208.3 1579.5278328.3 \n> <thermodynamics dE, dH, S, dG, CP>\n283.1269538.3 283.7193608.3 206.7963878.3 222.0630198.3 111.1543278.3 \n\n$$$$\n1724479\n PCMODEL v9.1 1.00000 0.00000\n\n 64 67 0 0 0 0 1 V2000\n 16.4276 17.0074 8.7648 C 0 0 0 0 0 0 \n 16.1489 16.4267 10.1136 C 0 0 0 0 0 0 \n 16.5270 16.8575 11.3293 C 0 0 0 0 0 0 \n 16.2051 16.1068 12.5918 C 0 0 0 0 0 0 \n 15.6726 14.7982 12.2663 N 0 0 0 0 0 0 \n 15.5484 13.8008 13.2020 C 0 0 0 0 0 0 \n 15.9403 13.8705 14.3587 O 0 0 0 0 0 0 \n 14.8776 12.6181 12.5901 C 0 0 0 0 0 0 \n 14.5526 11.4601 13.1839 C 0 0 0 0 0 0 \n 14.7407 11.0519 14.5826 C 0 0 0 0 0 0 \n 14.1342 11.7402 15.6325 C 0 0 0 0 0 0 \n 14.3070 11.3110 16.9533 C 0 0 0 0 0 0 \n 15.0830 10.1784 17.2662 C 0 0 0 0 0 0 \n 15.6708 9.4890 16.1935 C 0 0 0 0 0 0 \n 15.4993 9.9166 14.8704 C 0 0 0 0 0 0 \n 15.2572 9.7419 18.7314 C 0 0 0 0 0 0 \n 16.1690 8.5070 18.9109 C 0 0 0 0 0 0 \n 13.8797 9.3873 19.3309 C 0 0 0 0 0 0 \n 15.8855 10.8918 19.5486 C 0 0 0 0 0 0 \n 14.5594 12.9292 10.9148 S 0 0 0 0 0 0 \n 15.2947 14.5009 10.9974 C 0 0 0 0 0 0 \n 15.4590 15.2503 9.9627 N 0 0 0 0 0 0 \n";
sdf = sdf + " 15.2179 16.8805 13.4713 C 0 0 0 0 0 0 \n 15.6187 17.3134 14.7488 C 0 0 0 0 0 0 \n 14.7360 18.0107 15.5727 C 0 0 0 0 0 0 \n 13.4444 18.2587 15.1208 C 0 0 0 0 0 0 \n 13.0271 17.8729 13.8509 C 0 0 0 0 0 0 \n 13.9132 17.1771 13.0290 C 0 0 0 0 0 0 \n 12.5563 18.9743 15.9402 O 0 0 0 0 0 0 \n 11.7502 18.3258 16.8716 C 0 0 0 0 0 0 \n 10.9898 18.9587 17.5989 O 0 0 0 0 0 0 \n 11.8577 16.8276 16.9355 C 0 0 0 0 0 0 \n 17.3103 18.0901 11.5647 C 0 0 0 0 0 0 \n 18.2366 18.1460 12.3588 O 0 0 0 0 0 0 \n 16.8032 19.1227 10.8498 O 0 0 0 0 0 0 \n 17.4654 20.3671 11.0798 C 0 0 0 0 0 0 \n 17.2066 17.7743 8.7906 H 0 0 0 0 0 0 \n 15.5198 17.4554 8.3476 H 0 0 0 0 0 0 \n 16.7795 16.2350 8.0709 H 0 0 0 0 0 0 \n 17.1288 15.9254 13.1577 H 0 0 0 0 0 0 \n 14.0881 10.6794 12.5830 H 0 0 0 0 0 0 \n 13.5295 12.6230 15.4414 H 0 0 0 0 0 0 \n 13.8240 11.8850 17.7411 H 0 0 0 0 0 0 \n 16.2796 8.6037 16.3545 H 0 0 0 0 0 0 \n 15.9749 9.3532 14.0707 H 0 0 0 0 0 0 \n 15.7632 7.6271 18.3983 H 0 0 0 0 0 0 \n 16.2726 8.2422 19.9701 H 0 0 0 0 0 0 \n 17.1783 8.6922 18.5249 H 0 0 0 0 0 0 \n 13.3917 8.5919 18.7551 H 0 0 0 0 0 0 \n 13.2009 10.2472 19.3442 H 0 0 0 0 0 0 \n 13.9767 9.0385 20.3658 H 0 0 0 0 0 0 \n 16.8509 11.1941 19.1260 H 0 0 0 0 0 0 \n 16.0563 10.5898 20.5886 H 0 0 0 0 0 0 \n 15.2455 11.7804 19.5760 H 0 0 0 0 0 0 \n 16.6253 17.1059 15.1104 H 0 0 0 0 0 0 \n 15.0560 18.3499 16.5537 H 0 0 0 0 0 0 \n 12.0260 18.1100 13.5025 H 0 0 0 0 0 0 \n 13.5794 16.8739 12.0379 H 0 0 0 0 0 0 \n 12.8558 16.5251 17.2594 H 0 0 0 0 0 0 \n 11.1425 16.4567 17.6774 H 0 0 0 0 0 0 \n 11.5933 16.3786 15.9756 H 0 0 0 0 0 0 \n 16.9877 21.1257 10.4538 H 0 0 0 0 0 0 \n 17.3631 20.6668 12.1275 H 0 0 0 0 0 0 \n 18.5205 20.2981 10.7967 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 37 1 0\n 1 38 1 0\n 1 39 1 0\n 2 3 2 0\n 2 22 1 0\n 3 4 1 0\n 3 33 1 0\n 4 5 1 0\n 4 23 1 0\n 4 40 1 0\n 5 6 1 0\n 5 21 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 8 20 1 0\n 9 10 1 0\n 9 41 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 42 1 0\n 12 13 2 0\n 12 43 1 0\n 13 14 1 0\n 13 16 1 0\n 14 15 2 0\n 14 44 1 0\n 15 45 1 0\n 16 17 1 0\n 16 18 1 0\n 16 19 1 0\n 17 46 1 0\n 17 47 1 0\n 17 48 1 0\n 18 49 1 0\n 18 50 1 0\n 18 51 1 0\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 21 1 0\n 21 22 2 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 55 1 0\n 25 26 2 0\n 25 56 1 0\n 26 27 1 0\n 26 29 1 0\n 27 28 2 0\n 27 57 1 0\n 28 58 1 0\n 29 30 1 0\n 30 31 2 0\n 30 32 1 0\n";
sdf = sdf + " 32 59 1 0\n 32 60 1 0\n 32 61 1 0\n 33 34 2 0\n 33 35 1 0\n 35 36 1 0\n 36 62 1 0\n 36 63 1 0\n 36 64 1 0\nM END\n> <title>\n1724479\n> <dipole moment>\n3.644250\n> <xLogP>\n9.858000\n> <Point Group>\nC1\n> <Moments of Inertia>\n678.4146738.3 1385.5362558.3 1792.7332768.3 \n> <thermodynamics dE, dH, S, dG, CP>\n333.3728038.3 333.9652408.3 222.5783088.3 267.6035168.3 131.4817208.3 \n\n$$$$\n1404442\n PCMODEL v9.1 1.00000 0.00000\n\n 51 53 0 0 0 0 1 V2000\n 13.4187 9.7612 17.5220 C 0 0 0 0 0 0 \n 13.2237 9.2394 16.1114 C 0 0 0 0 0 0 \n 12.1275 8.3087 16.1302 O 0 0 0 0 0 0 \n 11.6032 7.7760 14.9996 C 0 0 0 0 0 0 \n 10.5157 7.2020 15.0372 O 0 0 0 0 0 0 \n 12.4431 7.8143 13.7197 C 0 0 0 0 0 0 \n 13.2703 6.5345 13.6108 C 0 0 0 0 0 0 \n 11.5445 8.0598 12.5794 N 0 0 0 0 0 0 \n 10.8017 7.0451 11.9992 C 0 0 0 0 0 0 \n 9.9578 7.1793 11.0259 N 0 0 0 0 0 0 \n 9.7965 8.4549 10.5980 C 0 0 0 0 0 0 \n 10.4058 9.5768 11.1162 C 0 0 0 0 0 0 \n 11.3196 9.3938 12.2277 C 0 0 0 0 0 0 \n 11.8449 10.3381 12.8145 O 0 0 0 0 0 0 \n 10.0042 10.7763 10.4446 C 0 0 0 0 0 0 \n 9.0867 10.5019 9.4493 C 0 0 0 0 0 0 \n 8.7456 8.8392 9.3102 S 0 0 0 0 0 0 \n 8.4523 11.5166 8.5446 C 0 0 0 0 0 0 \n 8.6306 12.9574 9.1069 C 0 0 0 0 0 0 \n 10.0933 13.1423 9.6002 C 0 0 0 0 0 0 \n 10.4454 12.1745 10.7443 C 0 0 0 0 0 0 \n 8.1500 14.0793 8.1134 C 0 0 0 0 0 0 \n 8.1378 15.4501 8.8265 C 0 0 0 0 0 0 \n 9.0509 14.1946 6.8697 C 0 0 0 0 0 0 \n 6.7066 13.7994 7.6414 C 0 0 0 0 0 0 \n 14.2441 10.4773 17.5619 H 0 0 0 0 0 0 \n 12.5075 10.2510 17.8811 H 0 0 0 0 0 0 \n 13.6304 8.9379 18.2122 H 0 0 0 0 0 0 \n 14.1334 8.7272 15.7830 H 0 0 0 0 0 0 \n 12.9896 10.0732 15.4422 H 0 0 0 0 0 0 \n 13.1468 8.6481 13.7448 H 0 0 0 0 0 0 \n 12.6614 5.6327 13.7323 H 0 0 0 0 0 0 \n 13.7795 6.4778 12.6432 H 0 0 0 0 0 0 \n 14.0312 6.5058 14.3987 H 0 0 0 0 0 0 \n 10.9718 6.0431 12.4186 H 0 0 0 0 0 0 \n 8.9148 11.4290 7.5554 H 0 0 0 0 0 0 \n 7.3855 11.2892 8.4387 H 0 0 0 0 0 0 \n 7.9883 13.0286 9.9986 H 0 0 0 0 0 0 \n 10.7855 12.9692 8.7663 H 0 0 0 0 0 0 \n 10.2700 14.1610 9.9572 H 0 0 0 0 0 0 \n 11.5272 12.2071 10.9155 H 0 0 0 0 0 0 \n 9.9546 12.5081 11.6668 H 0 0 0 0 0 0 \n 9.1458 15.7908 9.0817 H 0 0 0 0 0 0 \n 7.5489 15.4102 9.7496 H 0 0 0 0 0 0 \n 7.6961 16.2238 8.1874 H 0 0 0 0 0 0 \n 10.0777 14.4650 7.1357 H 0 0 0 0 0 0 \n 8.6804 14.9720 6.1909 H 0 0 0 0 0 0 \n 9.0833 13.2606 6.3008 H 0 0 0 0 0 0 \n 6.0337 13.6560 8.4941 H 0 0 0 0 0 0 \n 6.6506 12.9077 7.0085 H 0 0 0 0 0 0 \n 6.3145 14.6336 7.0478 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 2 30 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 1 0\n 6 31 1 0\n 7 32 1 0\n 7 33 1 0\n 7 34 1 0\n 8 9 1 0\n 8 13 1 0\n 9 10 2 0\n 9 35 1 0\n 10 11 1 0\n";
sdf = sdf + " 11 12 2 0\n 11 17 1 0\n 12 13 1 0\n 12 15 1 0\n 13 14 2 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 16 18 1 0\n 18 19 1 0\n 18 36 1 0\n 18 37 1 0\n 19 20 1 0\n 19 22 1 0\n 19 38 1 0\n 20 21 1 0\n 20 39 1 0\n 20 40 1 0\n 21 41 1 0\n 21 42 1 0\n 22 23 1 0\n 22 24 1 0\n 22 25 1 0\n 23 43 1 0\n 23 44 1 0\n 23 45 1 0\n 24 46 1 0\n 24 47 1 0\n 24 48 1 0\n 25 49 1 0\n 25 50 1 0\n 25 51 1 0\nM END\n> <title>\n1404442\n> <dipole moment>\n6.519523\n> <xLogP>\n7.161000\n> <Point Group>\nC1\n> <Moments of Inertia>\n200.6523908.3 920.2484138.3 1054.6184088.3 \n> <thermodynamics dE, dH, S, dG, CP>\n282.1850898.3 282.7774968.3 168.5961158.3 232.5105748.3 96.5677648.3 \n\n$$$$\n408951\n PCMODEL v9.1 1.00000 0.00000\n\n 29 28 0 0 0 0 1 V2000\n 2.0265 5.8822 6.2384 C 0 0 0 0 0 0 \n 3.4022 5.3847 5.8036 C 0 0 0 0 0 0 \n 4.4133 6.5216 5.6101 C 0 0 0 0 0 0 \n 4.1038 7.7138 5.7383 O 0 0 0 0 0 0 \n 5.8204 6.1641 5.1610 C 0 0 0 0 0 0 \n 6.6208 7.3753 5.0202 O 0 0 0 0 0 0 \n 6.5301 5.0000 6.3481 S 0 0 0 0 0 0 \n 6.3508 3.6390 5.8976 O 0 0 0 0 0 0 \n 6.1861 5.4155 7.6911 O 0 0 0 0 0 0 \n 8.0856 5.4053 6.1124 O 0 0 0 0 0 0 \n 3.3596 4.5633 4.6432 O 0 0 0 0 0 0 \n 2.6817 5.1210 3.5096 C 0 0 0 0 0 0 \n 3.2291 4.4641 2.2446 C 0 0 0 0 0 0 \n 4.5477 4.9758 2.0059 O 0 0 0 0 0 0 \n 5.1598 4.3291 0.8963 C 0 0 0 0 0 0 \n 5.9695 8.1110 5.0235 H 0 0 0 0 0 0 \n 8.1460 6.3655 5.8900 H 0 0 0 0 0 0 \n 2.0847 6.3868 7.2084 H 0 0 0 0 0 0 \n 1.6049 6.5960 5.5229 H 0 0 0 0 0 0 \n 1.3227 5.0471 6.3178 H 0 0 0 0 0 0 \n 3.7720 4.7529 6.6167 H 0 0 0 0 0 0 \n 5.8010 5.6809 4.1836 H 0 0 0 0 0 0 \n 2.8388 6.2040 3.4571 H 0 0 0 0 0 0 \n 1.6133 4.9062 3.6094 H 0 0 0 0 0 0 \n 3.2772 3.3765 2.3698 H 0 0 0 0 0 0 \n 2.5932 4.7140 1.3887 H 0 0 0 0 0 0 \n 6.1537 4.7612 0.7521 H 0 0 0 0 0 0 \n 5.2696 3.2578 1.0904 H 0 0 0 0 0 0 \n 4.5718 4.4902 -0.0123 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 1 0\n 2 11 1 0\n 2 21 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 7 1 0\n 5 22 1 0\n 6 16 1 0\n 7 8 2 0\n 7 9 2 0\n 7 10 1 0\n 10 17 1 0\n 11 12 1 0\n 12 13 1 0\n 12 23 1 0\n";
sdf = sdf + " 12 24 1 0\n 13 14 1 0\n 13 25 1 0\n 13 26 1 0\n 14 15 1 0\n 15 27 1 0\n 15 28 1 0\n 15 29 1 0\nM END\n> <title>\n408951\n> <dipole moment>\n6.246729\n> <xLogP>\n0.730000\n> <Point Group>\nC1\n> <Moments of Inertia>\n128.8857888.3 210.2962348.3 258.6282658.3 \n> <thermodynamics dE, dH, S, dG, CP>\n195.4207928.3 196.0132148.3 134.8701328.3 155.8016978.3 62.8815508.3 \n\n$$$$\n48728\n PCMODEL v9.1 1.00000 0.00000\n\n 44 43 0 0 0 0 1 V2000\n 118.2707 2.4225 7.4346 C 0 0 0 0 0 0 \n 116.9980 3.0134 6.8494 C 0 0 0 0 0 0 \n 116.2317 3.8329 7.8872 C 0 0 0 0 0 0 \n 114.9441 4.4116 7.2975 C 0 0 0 0 0 0 \n 114.1677 5.2236 8.3434 C 0 0 0 0 0 0 \n 112.8337 5.7889 7.7712 C 0 0 0 0 0 0 \n 111.6481 5.0330 8.4459 C 0 0 0 0 0 0 \n 111.5501 3.5705 8.0260 C 0 0 0 0 0 0 \n 112.6627 7.3609 7.8513 C 0 0 0 0 0 0 \n 111.5011 7.7826 6.9240 C 0 0 0 0 0 0 \n 110.6968 7.0255 6.3944 O 0 0 0 0 0 0 \n 111.4164 9.1226 6.6717 N 0 0 0 0 0 0 \n 112.5340 9.8762 6.6767 C 0 0 0 0 0 0 \n 113.7141 9.4715 6.9794 N 0 0 0 0 0 0 \n 113.8700 8.1413 7.2914 C 0 0 0 0 0 0 \n 114.9997 7.6886 7.1349 O 0 0 0 0 0 0 \n 112.3623 11.1505 6.3128 O 0 0 0 0 0 0 \n 112.3261 7.8937 9.2778 C 0 0 0 0 0 0 \n 113.3504 7.6115 10.3676 C 0 0 0 0 0 0 \n 116.3166 9.4516 6.5453 Na 0 0 0 0 0 0 \n 110.6101 9.4002 6.1272 H 0 0 0 0 0 0 \n 111.4326 11.3942 6.1760 H 0 0 0 0 0 0 \n 118.9415 3.2104 7.7916 H 0 0 0 0 0 0 \n 118.0441 1.7569 8.2738 H 0 0 0 0 0 0 \n 118.8025 1.8414 6.6747 H 0 0 0 0 0 0 \n 116.3646 2.2008 6.4748 H 0 0 0 0 0 0 \n 117.2555 3.6458 5.9918 H 0 0 0 0 0 0 \n 115.9882 3.1990 8.7485 H 0 0 0 0 0 0 \n 116.8668 4.6481 8.2548 H 0 0 0 0 0 0 \n 114.3180 3.5948 6.9208 H 0 0 0 0 0 0 \n 115.1887 5.0503 6.4405 H 0 0 0 0 0 0 \n 113.9734 4.5774 9.2087 H 0 0 0 0 0 0 \n 114.8186 6.0121 8.7270 H 0 0 0 0 0 0 \n 112.8038 5.5393 6.7003 H 0 0 0 0 0 0 \n 111.7396 5.0795 9.5377 H 0 0 0 0 0 0 \n 110.6912 5.5042 8.2062 H 0 0 0 0 0 0 \n 112.4124 2.9912 8.3674 H 0 0 0 0 0 0 \n 110.6546 3.1158 8.4621 H 0 0 0 0 0 0 \n 111.4779 3.4793 6.9377 H 0 0 0 0 0 0 \n 111.3533 7.5016 9.6004 H 0 0 0 0 0 0 \n 112.1915 8.9828 9.2523 H 0 0 0 0 0 0 \n 113.4059 6.5475 10.6080 H 0 0 0 0 0 0 \n 113.0624 8.1311 11.2879 H 0 0 0 0 0 0 \n 114.3458 7.9674 10.0868 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 23 1 0\n 1 24 1 0\n 1 25 1 0\n 2 3 1 0\n 2 26 1 0\n 2 27 1 0\n 3 4 1 0\n 3 28 1 0\n 3 29 1 0\n 4 5 1 0\n 4 30 1 0\n 4 31 1 0\n 5 6 1 0\n 5 32 1 0\n 5 33 1 0\n 6 7 1 0\n 6 9 1 0\n 6 34 1 0\n 7 8 1 0\n 7 35 1 0\n 7 36 1 0\n 8 37 1 0\n 8 38 1 0\n 8 39 1 0\n 9 10 1 0\n 9 15 1 0\n 9 18 1 0\n 10 11 2 0\n";
sdf = sdf + " 10 12 1 0\n 12 13 1 0\n 12 21 1 0\n 13 14 2 0\n 13 17 1 0\n 14 15 1 0\n 15 16 2 0\n 17 22 1 0\n 18 19 1 0\n 18 40 1 0\n 18 41 1 0\n 19 42 1 0\n 19 43 1 0\n 19 44 1 0\nM END\n> <title>\n48728\n> <dipole moment>\n16.457438\n> <xLogP>\n7.283000\n> <Point Group>\nC1\n> <Moments of Inertia>\n204.2390598.3 412.2584848.3 527.0117808.3 \n> <thermodynamics dE, dH, S, dG, CP>\n114.3985828.3 114.9910058.3 158.5648808.3 67.7148828.3 84.0124898.3 \n\n$$$$\n952966\n PCMODEL v9.1 1.00000 0.00000\n\n 31 33 0 0 0 0 1 V2000\n 7.8739 9.5049 4.3657 C 0 0 0 0 0 0 \n 7.0055 8.7647 5.1690 C 0 0 0 0 0 0 \n 7.4729 7.6341 5.8501 C 0 0 0 0 0 0 \n 8.7969 7.2166 5.6917 C 0 0 0 0 0 0 \n 9.6581 7.9661 4.8924 C 0 0 0 0 0 0 \n 9.2053 9.1092 4.2328 C 0 0 0 0 0 0 \n 11.4592 7.4253 4.6990 Br 0 0 0 0 0 0 \n 6.5159 6.8693 6.6784 C 0 0 0 0 0 0 \n 5.3846 6.6718 6.2403 O 0 0 0 0 0 0 \n 6.8799 6.3437 7.8979 N 0 0 0 0 0 0 \n 7.9525 6.6708 8.7415 C 0 0 0 0 0 0 \n 8.4394 7.9796 8.8668 C 0 0 0 0 0 0 \n 9.5030 8.2698 9.7353 C 0 0 0 0 0 0 \n 10.0389 7.2177 10.4866 C 0 0 0 0 0 0 \n 9.5464 5.9173 10.3975 C 0 0 0 0 0 0 \n 8.4930 5.6479 9.5261 C 0 0 0 0 0 0 \n 11.1043 7.4308 11.3829 O 0 0 0 0 0 0 \n 11.6294 8.7105 11.5263 C 0 0 0 0 0 0 \n 12.5512 8.9694 12.2879 O 0 0 0 0 0 0 \n 11.0032 9.7577 10.6962 C 0 0 0 0 0 0 \n 9.9923 9.5148 9.8534 C 0 0 0 0 0 0 \n 6.1856 5.7054 8.2715 H 0 0 0 0 0 0 \n 7.5108 10.3839 3.8383 H 0 0 0 0 0 0 \n 5.9635 9.0664 5.2614 H 0 0 0 0 0 0 \n 9.1528 6.3136 6.1797 H 0 0 0 0 0 0 \n 9.8769 9.6894 3.6046 H 0 0 0 0 0 0 \n 7.9771 8.7855 8.3018 H 0 0 0 0 0 0 \n 9.9787 5.1237 11.0006 H 0 0 0 0 0 0 \n 8.1118 4.6320 9.4542 H 0 0 0 0 0 0 \n 11.4199 10.7511 10.8129 H 0 0 0 0 0 0 \n 9.5831 10.3373 9.2718 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 23 1 0\n 2 3 1 0\n 2 24 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 25 1 0\n 5 6 2 0\n 5 7 1 0\n 6 26 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 22 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 27 1 0\n 13 14 2 0\n 13 21 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 15 28 1 0\n 16 29 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 2 0\n 20 30 1 0\n 21 31 1 0\nM END\n> <title>\n952966\n";
sdf = sdf + "> <dipole moment>\n2.642706\n> <xLogP>\n5.078000\n> <Point Group>\nC1\n> <Moments of Inertia>\n273.1515818.3 499.4026798.3 646.0341198.3 \n> <thermodynamics dE, dH, S, dG, CP>\n195.2144478.3 195.8068708.3 137.8512578.3 154.7065128.3 67.1836628.3 \n\n$$$$\n340360\n PCMODEL v9.1 1.00000 0.00000\n\n 28 30 0 0 0 0 1 V2000\n 6.5472 1.4523 6.5449 C 0 0 0 0 0 0 \n 7.2655 2.8028 6.4890 C 0 0 0 0 0 0 \n 6.2589 3.7232 7.1550 C 0 0 0 0 0 0 \n 6.1835 5.1447 6.6321 C 0 0 0 0 0 0 \n 7.1126 5.9368 6.7336 O 0 0 0 0 0 0 \n 4.9373 5.3317 6.0721 N 0 0 0 0 0 0 \n 4.2516 4.1318 6.0343 C 0 0 0 0 0 0 \n 3.2347 3.8587 5.4112 O 0 0 0 0 0 0 \n 4.9841 3.1847 6.7546 N 0 0 0 0 0 0 \n 5.0885 1.8185 6.2797 C 0 0 0 0 0 0 \n 4.4898 6.5197 5.4410 C 0 0 0 0 0 0 \n 5.3874 7.4193 4.8490 C 0 0 0 0 0 0 \n 4.9305 8.5906 4.2359 C 0 0 0 0 0 0 \n 3.5695 8.8800 4.2064 C 0 0 0 0 0 0 \n 2.6642 7.9990 4.7899 C 0 0 0 0 0 0 \n 3.1213 6.8287 5.4032 C 0 0 0 0 0 0 \n 6.6485 1.0218 7.5487 H 0 0 0 0 0 0 \n 6.9377 0.7302 5.8227 H 0 0 0 0 0 0 \n 8.2275 2.7889 7.0091 H 0 0 0 0 0 0 \n 7.4473 3.0947 5.4473 H 0 0 0 0 0 0 \n 6.3157 3.7068 8.2478 H 0 0 0 0 0 0 \n 4.8627 1.7775 5.2085 H 0 0 0 0 0 0 \n 4.3869 1.1818 6.8253 H 0 0 0 0 0 0 \n 6.4571 7.2262 4.8390 H 0 0 0 0 0 0 \n 5.6423 9.2747 3.7807 H 0 0 0 0 0 0 \n 3.2150 9.7897 3.7289 H 0 0 0 0 0 0 \n 1.5996 8.2184 4.7696 H 0 0 0 0 0 0 \n 2.3861 6.1658 5.8547 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 10 1 0\n 1 17 1 0\n 1 18 1 0\n 2 3 1 0\n 2 19 1 0\n 2 20 1 0\n 3 4 1 0\n 3 9 1 0\n 3 21 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 11 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 10 22 1 0\n 10 23 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 24 1 0\n 13 14 2 0\n 13 25 1 0\n 14 15 1 0\n 14 26 1 0\n 15 16 2 0\n 15 27 1 0\n 16 28 1 0\nM END\n> <title>\n340360\n> <dipole moment>\n2.558197\n> <xLogP>\n2.238000\n> <Point Group>\nC1\n> <Moments of Inertia>\n63.0658728.3 239.3383648.3 285.9419258.3 \n> <thermodynamics dE, dH, S, dG, CP>\n155.8901528.3 156.4825748.3 111.1433338.3 123.3451928.3 51.3376278.3 \n\n$$$$\n2219242\n PCMODEL v9.1 1.00000 0.00000\n\n 53 54 0 0 0 0 1 V2000\n 12.5545 11.4769 14.3272 C 0 0 0 0 0 0 \n 13.6371 11.2743 13.4173 O 0 0 0 0 0 0 \n 13.4158 10.1709 12.6360 C 0 0 0 0 0 0 \n 12.4224 10.1102 11.6550 C 0 0 0 0 0 0 \n 12.2343 8.9322 10.9317 C 0 0 0 0 0 0 \n 13.0716 7.8256 11.1368 C 0 0 0 0 0 0 \n 14.0977 7.9138 12.0853 C 0 0 0 0 0 0 \n";
sdf = sdf + " 14.2700 9.0838 12.8289 C 0 0 0 0 0 0 \n 12.8816 6.5795 10.3065 C 0 0 0 0 0 0 \n 13.9073 6.4933 9.1671 C 0 0 0 0 0 0 \n 13.4529 5.5687 8.1186 N 0 0 0 0 0 0 \n 13.0950 6.2593 6.8725 C 0 0 0 0 0 0 \n 11.9278 7.2092 7.0086 C 0 0 0 0 0 0 \n 10.6409 6.7245 7.2828 C 0 0 0 0 0 0 \n 9.5610 7.5997 7.4318 C 0 0 0 0 0 0 \n 9.7709 8.9837 7.3675 C 0 0 0 0 0 0 \n 11.0439 9.4735 7.0535 C 0 0 0 0 0 0 \n 12.1152 8.5929 6.8780 C 0 0 0 0 0 0 \n 11.3809 11.3337 6.8787 Br 0 0 0 0 0 0 \n 8.7391 9.8619 7.5857 O 0 0 0 0 0 0 \n 8.5634 10.0763 8.9935 C 0 0 0 0 0 0 \n 7.4160 11.0273 9.1557 C 0 0 0 0 0 0 \n 6.3170 10.7812 9.8812 C 0 0 0 0 0 0 \n 8.3563 7.0031 7.6997 O 0 0 0 0 0 0 \n 7.2902 7.4767 6.8771 C 0 0 0 0 0 0 \n 11.5721 11.1454 11.3692 O 0 0 0 0 0 0 \n 12.2778 12.2387 10.7798 C 0 0 0 0 0 0 \n 14.2108 4.9212 7.9042 H 0 0 0 0 0 0 \n 12.8966 12.1740 15.0982 H 0 0 0 0 0 0 \n 11.6956 11.9317 13.8253 H 0 0 0 0 0 0 \n 12.2597 10.5451 14.8237 H 0 0 0 0 0 0 \n 11.4398 8.8857 10.1919 H 0 0 0 0 0 0 \n 14.7648 7.0718 12.2554 H 0 0 0 0 0 0 \n 15.0620 9.1439 13.5704 H 0 0 0 0 0 0 \n 12.9584 5.6939 10.9505 H 0 0 0 0 0 0 \n 11.8567 6.5696 9.9178 H 0 0 0 0 0 0 \n 14.8494 6.1107 9.5811 H 0 0 0 0 0 0 \n 14.1530 7.4834 8.7634 H 0 0 0 0 0 0 \n 13.9728 6.7798 6.4687 H 0 0 0 0 0 0 \n 12.8277 5.5043 6.1226 H 0 0 0 0 0 0 \n 10.4787 5.6534 7.3899 H 0 0 0 0 0 0 \n 13.1060 8.9847 6.6580 H 0 0 0 0 0 0 \n 9.4621 10.5347 9.4222 H 0 0 0 0 0 0 \n 8.3627 9.1307 9.5118 H 0 0 0 0 0 0 \n 7.5078 11.9788 8.6376 H 0 0 0 0 0 0 \n 6.1824 9.8450 10.4143 H 0 0 0 0 0 0 \n 5.5236 11.5187 9.9527 H 0 0 0 0 0 0 \n 6.5910 6.6474 6.7316 H 0 0 0 0 0 0 \n 7.6291 7.8026 5.8870 H 0 0 0 0 0 0 \n 6.7481 8.2789 7.3851 H 0 0 0 0 0 0 \n 11.5439 12.8697 10.2692 H 0 0 0 0 0 0 \n 13.0092 11.9036 10.0352 H 0 0 0 0 0 0 \n 12.7646 12.8483 11.5464 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 26 1 0\n 5 6 2 0\n 5 32 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 33 1 0\n 8 34 1 0\n 9 10 1 0\n 9 35 1 0\n 9 36 1 0\n 10 11 1 0\n 10 37 1 0\n 10 38 1 0\n 11 28 1 0\n 11 12 1 0\n 12 13 1 0\n 12 39 1 0\n 12 40 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 41 1 0\n 15 16 2 0\n 15 24 1 0\n 16 17 1 0\n 16 20 1 0\n 17 18 2 0\n 17 19 1 0\n 18 42 1 0\n 20 21 1 0\n 21 22 1 0\n 21 43 1 0\n 21 44 1 0\n 22 23 2 0\n 22 45 1 0\n 23 46 1 0\n 23 47 1 0\n 24 25 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\n 26 27 1 0\n 27 51 1 0\n 27 52 1 0\n 27 53 1 0\n";
sdf = sdf + "M END\n> <title>\n2219242\n> <dipole moment>\n2.374951\n> <xLogP>\n6.161000\n> <Point Group>\nC1\n> <Moments of Inertia>\n483.5741588.3 682.5364388.3 849.5122688.3 \n> <thermodynamics dE, dH, S, dG, CP>\n390.5080878.3 391.1005258.3 199.3591618.3 331.6615918.3 105.5304418.3 \n\n$$$$\n2226903\n PCMODEL v9.1 1.00000 0.00000\n\n 51 53 0 0 0 0 1 V2000\n 13.8808 11.7200 7.5317 C 0 0 0 0 0 0 \n 13.3345 10.4884 6.8740 C 0 0 0 0 0 0 \n 13.0395 9.3453 7.6261 C 0 0 0 0 0 0 \n 12.5024 8.2041 7.0155 C 0 0 0 0 0 0 \n 12.2593 8.2145 5.6353 C 0 0 0 0 0 0 \n 12.4959 9.3678 4.8887 C 0 0 0 0 0 0 \n 13.0584 10.4882 5.5022 C 0 0 0 0 0 0 \n 12.2532 9.4802 3.5467 O 0 0 0 0 0 0 \n 11.0004 8.9561 3.0910 C 0 0 0 0 0 0 \n 10.0388 10.0977 2.7521 C 0 0 0 0 0 0 \n 9.6032 10.8874 3.9855 C 0 0 0 0 0 0 \n 8.9486 9.9952 4.8891 O 0 0 0 0 0 0 \n 8.9600 10.3432 6.2110 C 0 0 0 0 0 0 \n 9.1527 11.6308 6.7099 C 0 0 0 0 0 0 \n 9.1495 11.8561 8.0913 C 0 0 0 0 0 0 \n 8.9430 10.7972 8.9811 C 0 0 0 0 0 0 \n 8.7249 9.5124 8.4783 C 0 0 0 0 0 0 \n 8.7318 9.2906 7.0995 C 0 0 0 0 0 0 \n 8.9191 11.0178 10.4311 C 0 0 0 0 0 0 \n 9.9339 11.3709 11.2336 C 0 0 0 0 0 0 \n 9.7854 11.5555 12.7045 C 0 0 0 0 0 0 \n 8.7224 11.4174 13.2939 O 0 0 0 0 0 0 \n 11.0003 11.8915 13.2715 N 0 0 0 0 0 0 \n 12.0799 11.9797 12.4184 C 0 0 0 0 0 0 \n 13.6621 12.3414 12.8043 S 0 0 0 0 0 0 \n 11.5672 11.6451 10.7713 S 0 0 0 0 0 0 \n 11.0866 12.1145 14.7058 C 0 0 0 0 0 0 \n 12.2391 6.9692 7.8247 C 0 0 0 0 0 0 \n 13.0711 12.4303 7.7255 H 0 0 0 0 0 0 \n 14.6292 12.1993 6.8919 H 0 0 0 0 0 0 \n 14.3707 11.4785 8.4806 H 0 0 0 0 0 0 \n 13.2346 9.3405 8.6967 H 0 0 0 0 0 0 \n 11.8883 7.3144 5.1555 H 0 0 0 0 0 0 \n 13.2640 11.3726 4.9045 H 0 0 0 0 0 0 \n 10.5268 8.2504 3.7806 H 0 0 0 0 0 0 \n 11.2147 8.3963 2.1733 H 0 0 0 0 0 0 \n 10.5146 10.7853 2.0439 H 0 0 0 0 0 0 \n 9.1534 9.6684 2.2686 H 0 0 0 0 0 0 \n 8.8931 11.6671 3.6870 H 0 0 0 0 0 0 \n 10.4787 11.3670 4.4350 H 0 0 0 0 0 0 \n 9.3002 12.4791 6.0501 H 0 0 0 0 0 0 \n 9.3040 12.8669 8.4613 H 0 0 0 0 0 0 \n 8.5556 8.6741 9.1494 H 0 0 0 0 0 0 \n 8.5726 8.2867 6.7147 H 0 0 0 0 0 0 \n 7.9397 10.8480 10.8773 H 0 0 0 0 0 0 \n 10.1088 12.0367 15.1884 H 0 0 0 0 0 0 \n 11.4956 13.1122 14.8920 H 0 0 0 0 0 0 \n 11.7588 11.3688 15.1413 H 0 0 0 0 0 0 \n 11.4530 6.3598 7.3665 H 0 0 0 0 0 0 \n 13.1510 6.3692 7.9010 H 0 0 0 0 0 0 \n 11.8990 7.2310 8.8322 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 32 1 0\n 4 5 2 0\n 4 28 1 0\n 5 6 1 0\n 5 33 1 0\n 6 7 2 0\n 6 8 1 0\n 7 34 1 0\n 8 9 1 0\n 9 10 1 0\n 9 35 1 0\n 9 36 1 0\n 10 11 1 0\n 10 37 1 0\n 10 38 1 0\n 11 12 1 0\n 11 39 1 0\n 11 40 1 0\n 12 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 41 1 0\n";
sdf = sdf + " 15 16 2 0\n 15 42 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 43 1 0\n 18 44 1 0\n 19 20 2 0\n 19 45 1 0\n 20 21 1 0\n 20 26 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 23 27 1 0\n 24 25 2 0\n 24 26 1 0\n 27 46 1 0\n 27 47 1 0\n 27 48 1 0\n 28 49 1 0\n 28 50 1 0\n 28 51 1 0\nM END\n> <title>\n2226903\n> <dipole moment>\n1.859739\n> <xLogP>\n6.380001\n> <Point Group>\nC1\n> <Moments of Inertia>\n292.1394358.3 960.8718878.3 1097.1724858.3 \n> <thermodynamics dE, dH, S, dG, CP>\n284.3268138.3 284.9192508.3 190.5709998.3 228.1004948.3 103.3946848.3 \n\n$$$$\n1077902\n PCMODEL v9.1 1.00000 0.00000\n\n 47 50 0 0 0 0 1 V2000\n 10.6130 2.7193 4.5645 C 0 0 0 0 0 0 \n 10.8738 4.1840 4.7575 C 0 0 0 0 0 0 \n 10.7704 4.7607 6.0289 C 0 0 0 0 0 0 \n 10.9798 6.1306 6.2052 C 0 0 0 0 0 0 \n 11.2640 6.9399 5.1057 C 0 0 0 0 0 0 \n 11.3877 6.3708 3.8382 C 0 0 0 0 0 0 \n 11.1773 5.0012 3.6624 C 0 0 0 0 0 0 \n 11.5145 8.3079 5.2465 N 0 0 0 0 0 0 \n 10.7157 9.2768 5.7923 C 0 0 0 0 0 0 \n 11.1308 10.4404 5.7765 O 0 0 0 0 0 0 \n 9.3538 8.9296 6.3747 C 0 0 0 0 0 0 \n 9.3930 9.0725 8.1906 S 0 0 0 0 0 0 \n 9.3763 10.8322 8.3250 C 0 0 0 0 0 0 \n 8.3697 11.5291 7.7604 N 0 0 0 0 0 0 \n 8.3941 12.8656 7.8908 C 0 0 0 0 0 0 \n 9.2990 13.6162 8.5376 N 0 0 0 0 0 0 \n 10.2838 12.8787 9.0961 C 0 0 0 0 0 0 \n 10.3744 11.4963 9.0306 C 0 0 0 0 0 0 \n 11.5360 11.1786 9.7480 C 0 0 0 0 0 0 \n 12.1486 12.2497 10.2500 N 0 0 0 0 0 0 \n 11.3863 13.3116 9.8356 N 0 0 0 0 0 0 \n 11.7774 14.6395 10.1915 C 0 0 0 0 0 0 \n 12.9300 14.8283 10.9723 C 0 0 0 0 0 0 \n 13.3415 16.1137 11.3379 C 0 0 0 0 0 0 \n 12.6182 17.2346 10.9216 C 0 0 0 0 0 0 \n 11.4627 17.0477 10.1566 C 0 0 0 0 0 0 \n 11.0463 15.7625 9.7885 C 0 0 0 0 0 0 \n 13.0430 18.6109 11.3391 C 0 0 0 0 0 0 \n 12.3115 8.6886 4.7483 H 0 0 0 0 0 0 \n 11.1877 2.3276 3.7186 H 0 0 0 0 0 0 \n 9.5481 2.5516 4.3761 H 0 0 0 0 0 0 \n 10.9107 2.1499 5.4512 H 0 0 0 0 0 0 \n 10.5363 4.1440 6.8943 H 0 0 0 0 0 0 \n 10.9364 6.5430 7.2090 H 0 0 0 0 0 0 \n 11.6294 6.9852 2.9747 H 0 0 0 0 0 0 \n 11.2549 4.5751 2.6644 H 0 0 0 0 0 0 \n 8.6094 9.6045 5.9388 H 0 0 0 0 0 0 \n 9.0333 7.9225 6.1056 H 0 0 0 0 0 0 \n 7.5793 13.4046 7.4163 H 0 0 0 0 0 0 \n 11.9643 10.2014 9.9319 H 0 0 0 0 0 0 \n 13.5238 13.9809 11.3109 H 0 0 0 0 0 0 \n 14.2335 16.2299 11.9495 H 0 0 0 0 0 0 \n 10.8738 17.9047 9.8357 H 0 0 0 0 0 0 \n 10.1469 15.6849 9.1872 H 0 0 0 0 0 0 \n 12.7217 19.3594 10.6071 H 0 0 0 0 0 0 \n 14.1337 18.6756 11.4117 H 0 0 0 0 0 0 \n 12.6070 18.8585 12.3118 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 33 1 0\n 4 5 2 0\n 4 34 1 0\n 5 6 1 0\n";
sdf = sdf + " 5 8 1 0\n 6 7 2 0\n 6 35 1 0\n 7 36 1 0\n 8 9 1 0\n 8 29 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 37 1 0\n 11 38 1 0\n 12 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 15 16 2 0\n 15 39 1 0\n 16 17 1 0\n 17 18 2 0\n 17 21 1 0\n 18 19 1 0\n 19 20 2 0\n 19 40 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 41 1 0\n 24 25 2 0\n 24 42 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 43 1 0\n 27 44 1 0\n 28 45 1 0\n 28 46 1 0\n 28 47 1 0\nM END\n> <title>\n1077902\n> <dipole moment>\n4.231695\n> <xLogP>\n11.354000\n> <Point Group>\nC1\n> <Moments of Inertia>\n156.9689188.3 1500.7037358.3 1539.2706308.3 \n> <thermodynamics dE, dH, S, dG, CP>\n315.3679508.3 315.9603888.3 178.3712168.3 262.7790228.3 95.6012658.3 \n\n$$$$\n908499\n PCMODEL v9.1 1.00000 0.00000\n\n 51 52 0 0 0 0 1 V2000\n 6.0898 8.1410 8.1251 C 0 0 0 0 0 0 \n 6.4286 8.9230 9.3963 C 0 0 0 0 0 0 \n 5.5072 10.1373 9.5621 C 0 0 0 0 0 0 \n 7.9538 9.2637 9.5638 C 0 0 0 0 0 0 \n 8.6783 8.0202 10.1568 C 0 0 0 0 0 0 \n 8.2561 7.6888 11.5784 C 0 0 0 0 0 0 \n 7.5057 6.7431 11.8217 O 0 0 0 0 0 0 \n 8.6927 8.4602 12.6122 N 0 0 0 0 0 0 \n 9.7472 9.4517 12.6055 C 0 0 0 0 0 0 \n 11.0288 8.7968 12.9607 C 0 0 0 0 0 0 \n 11.6006 8.4104 14.1558 C 0 0 0 0 0 0 \n 12.8509 7.8307 13.8310 C 0 0 0 0 0 0 \n 12.9624 7.9008 12.4625 C 0 0 0 0 0 0 \n 11.8631 8.4886 11.9253 O 0 0 0 0 0 0 \n 8.6925 9.7788 8.2699 C 0 0 0 0 0 0 \n 10.1712 10.1338 8.5466 C 0 0 0 0 0 0 \n 10.8614 10.7400 7.3337 C 0 0 0 0 0 0 \n 10.1698 11.8869 6.8614 O 0 0 0 0 0 0 \n 8.8117 11.6480 6.4807 C 0 0 0 0 0 0 \n 8.0251 11.0237 7.6503 C 0 0 0 0 0 0 \n 8.2195 13.0279 6.1573 C 0 0 0 0 0 0 \n 8.7390 10.7853 5.2113 C 0 0 0 0 0 0 \n 8.3966 8.1038 13.5117 H 0 0 0 0 0 0 \n 6.2221 8.7373 7.2191 H 0 0 0 0 0 0 \n 6.7093 7.2437 8.0346 H 0 0 0 0 0 0 \n 5.0442 7.8143 8.1475 H 0 0 0 0 0 0 \n 6.1447 8.2682 10.2290 H 0 0 0 0 0 0 \n 5.5356 10.8234 8.7154 H 0 0 0 0 0 0 \n 5.7613 10.6989 10.4671 H 0 0 0 0 0 0 \n 4.4672 9.8067 9.6660 H 0 0 0 0 0 0 \n 8.0155 10.0673 10.3089 H 0 0 0 0 0 0 \n 9.7625 8.1336 10.1801 H 0 0 0 0 0 0 \n 8.4942 7.1372 9.5333 H 0 0 0 0 0 0 \n 9.8186 9.9461 11.6359 H 0 0 0 0 0 0 \n 9.4874 10.2064 13.3545 H 0 0 0 0 0 0 \n 11.1670 8.5286 15.1391 H 0 0 0 0 0 0 \n 13.5804 7.4103 14.5090 H 0 0 0 0 0 0 \n 13.7204 7.5925 11.7558 H 0 0 0 0 0 0 \n 8.6809 8.9690 7.5295 H 0 0 0 0 0 0 \n 10.7491 9.2549 8.8423 H 0 0 0 0 0 0 \n 10.2129 10.8547 9.3725 H 0 0 0 0 0 0 \n 11.8709 11.0600 7.6132 H 0 0 0 0 0 0 \n";
sdf = sdf + " 10.9775 10.0056 6.5300 H 0 0 0 0 0 0 \n 7.9165 11.7734 8.4460 H 0 0 0 0 0 0 \n 7.0239 10.7861 7.2857 H 0 0 0 0 0 0 \n 8.2997 13.6994 7.0202 H 0 0 0 0 0 0 \n 7.1655 12.9598 5.8685 H 0 0 0 0 0 0 \n 8.7732 13.5085 5.3422 H 0 0 0 0 0 0 \n 9.0997 9.7662 5.3785 H 0 0 0 0 0 0 \n 9.3666 11.2102 4.4197 H 0 0 0 0 0 0 \n 7.7118 10.7127 4.8378 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 4 1 0\n 2 27 1 0\n 3 28 1 0\n 3 29 1 0\n 3 30 1 0\n 4 5 1 0\n 4 15 1 0\n 4 31 1 0\n 5 6 1 0\n 5 32 1 0\n 5 33 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 23 1 0\n 9 10 1 0\n 9 34 1 0\n 9 35 1 0\n 10 11 2 0\n 10 14 1 0\n 11 12 1 0\n 11 36 1 0\n 12 13 2 0\n 12 37 1 0\n 13 14 1 0\n 13 38 1 0\n 15 16 1 0\n 15 20 1 0\n 15 39 1 0\n 16 17 1 0\n 16 40 1 0\n 16 41 1 0\n 17 18 1 0\n 17 42 1 0\n 17 43 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 19 22 1 0\n 20 44 1 0\n 20 45 1 0\n 21 46 1 0\n 21 47 1 0\n 21 48 1 0\n 22 49 1 0\n 22 50 1 0\n 22 51 1 0\nM END\n> <title>\n908499\n> <dipole moment>\n2.971490\n> <xLogP>\n5.851000\n> <Point Group>\nC1\n> <Moments of Inertia>\n212.6575628.3 523.8766488.3 664.2826548.3 \n> <thermodynamics dE, dH, S, dG, CP>\n313.3480838.3 313.9404918.3 161.5794538.3 265.7655948.3 89.4457028.3 \n\n$$$$\n1066248\n PCMODEL v9.1 1.00000 0.00000\n\n 59 62 0 0 0 0 1 V2000\n 13.7872 6.4253 12.1770 C 0 0 0 0 0 0 \n 13.2744 6.6300 10.7568 C 0 0 0 0 0 0 \n 12.6443 8.0153 10.5668 C 0 0 0 0 0 0 \n 13.3238 9.0438 11.3960 N 0 0 0 0 0 0 \n 14.7339 8.7473 11.6869 C 0 0 0 0 0 0 \n 14.7907 7.5089 12.5858 C 0 0 0 0 0 0 \n 13.0519 10.3442 10.8971 C 0 0 0 0 0 0 \n 11.9162 11.0778 11.3101 C 0 0 0 0 0 0 \n 11.6422 12.3364 10.7399 C 0 0 0 0 0 0 \n 12.4671 12.8834 9.7561 C 0 0 0 0 0 0 \n 13.5993 12.1798 9.3633 C 0 0 0 0 0 0 \n 13.8839 10.9281 9.9226 C 0 0 0 0 0 0 \n 12.1112 14.1391 9.2309 N 0 0 0 0 0 0 \n 12.4930 14.6599 8.0065 C 0 0 0 0 0 0 \n 13.2911 14.1686 7.2136 O 0 0 0 0 0 0 \n 11.8253 16.0120 7.7249 C 0 0 0 0 0 0 \n 10.4778 16.1328 8.1662 O 0 0 0 0 0 0 \n 9.5367 15.5015 7.2927 C 0 0 0 0 0 0 \n 9.1167 14.1713 7.8588 C 0 0 0 0 0 0 \n 9.4691 12.9747 7.2195 C 0 0 0 0 0 0 \n";
sdf = sdf + " 9.1093 11.7452 7.7737 C 0 0 0 0 0 0 \n 8.3940 11.6999 8.9686 C 0 0 0 0 0 0 \n 8.0335 12.8832 9.6100 C 0 0 0 0 0 0 \n 8.3918 14.1134 9.0584 C 0 0 0 0 0 0 \n 10.9634 10.6266 12.3697 C 0 0 0 0 0 0 \n 9.8602 11.1580 12.4757 O 0 0 0 0 0 0 \n 11.4042 9.6286 13.2117 N 0 0 0 0 0 0 \n 10.6055 9.0672 14.2485 C 0 0 0 0 0 0 \n 11.1608 8.0019 15.1528 C 0 0 0 0 0 0 \n 10.1051 7.6537 14.1449 C 0 0 0 0 0 0 \n 11.2877 14.5820 9.6330 H 0 0 0 0 0 0 \n 12.2928 9.1953 12.9597 H 0 0 0 0 0 0 \n 14.2477 5.4360 12.2768 H 0 0 0 0 0 0 \n 12.9365 6.4413 12.8687 H 0 0 0 0 0 0 \n 14.1117 6.5137 10.0566 H 0 0 0 0 0 0 \n 12.5456 5.8538 10.4974 H 0 0 0 0 0 0 \n 11.5885 7.9694 10.8597 H 0 0 0 0 0 0 \n 12.6758 8.2662 9.4983 H 0 0 0 0 0 0 \n 15.2971 8.5589 10.7641 H 0 0 0 0 0 0 \n 15.2154 9.5836 12.2086 H 0 0 0 0 0 0 \n 15.8092 7.1033 12.5681 H 0 0 0 0 0 0 \n 14.5914 7.7951 13.6261 H 0 0 0 0 0 0 \n 10.7622 12.8847 11.0708 H 0 0 0 0 0 0 \n 14.2814 12.5778 8.6175 H 0 0 0 0 0 0 \n 14.7622 10.4042 9.5556 H 0 0 0 0 0 0 \n 11.9035 16.2444 6.6566 H 0 0 0 0 0 0 \n 12.4106 16.7662 8.2631 H 0 0 0 0 0 0 \n 8.6543 16.1494 7.2374 H 0 0 0 0 0 0 \n 9.9211 15.4090 6.2698 H 0 0 0 0 0 0 \n 10.0439 12.9881 6.2959 H 0 0 0 0 0 0 \n 9.3995 10.8215 7.2801 H 0 0 0 0 0 0 \n 8.1297 10.7434 9.4126 H 0 0 0 0 0 0 \n 7.4899 12.8423 10.5511 H 0 0 0 0 0 0 \n 8.1167 15.0304 9.5759 H 0 0 0 0 0 0 \n 9.9376 9.7906 14.7130 H 0 0 0 0 0 0 \n 10.8760 8.0337 16.1981 H 0 0 0 0 0 0 \n 12.1699 7.6499 14.9797 H 0 0 0 0 0 0 \n 9.1017 7.4525 14.5017 H 0 0 0 0 0 0 \n 10.3928 7.0713 13.2785 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 2 35 1 0\n 2 36 1 0\n 3 4 1 0\n 3 37 1 0\n 3 38 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 1 0\n 5 39 1 0\n 5 40 1 0\n 6 41 1 0\n 6 42 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 8 25 1 0\n 9 10 2 0\n 9 43 1 0\n 10 11 1 0\n 10 13 1 0\n 11 12 2 0\n 11 44 1 0\n 12 45 1 0\n 13 14 1 0\n 13 31 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 46 1 0\n 16 47 1 0\n 17 18 1 0\n 18 19 1 0\n 18 48 1 0\n 18 49 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 50 1 0\n 21 22 2 0\n 21 51 1 0\n 22 23 1 0\n 22 52 1 0\n 23 24 2 0\n 23 53 1 0\n 24 54 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 27 32 1 0\n 28 29 1 0\n 28 30 1 0\n 28 55 1 0\n 29 30 1 0\n 29 56 1 0\n 29 57 1 0\n 30 58 1 0\n";
sdf = sdf + " 30 59 1 0\nM END\n> <title>\n1066248\n> <dipole moment>\n3.956014\n> <xLogP>\n5.769000\n> <Point Group>\nC1\n> <Moments of Inertia>\n302.3323678.3 927.1957408.3 1071.7598888.3 \n> <thermodynamics dE, dH, S, dG, CP>\n397.1978458.3 397.7902838.3 189.8233498.3 341.1944278.3 109.5459448.3 \n\n$$$$\n2176949\n PCMODEL v9.1 1.00000 0.00000\n\n 56 60 0 0 0 0 1 V2000\n 8.8400 15.4181 9.0620 C 0 0 0 0 0 0 \n 9.9413 15.9114 9.9956 C 0 0 0 0 0 0 \n 11.3270 15.5485 9.4693 C 0 0 0 0 0 0 \n 11.4323 14.1235 9.1627 N 0 0 0 0 0 0 \n 10.3936 13.6038 8.2686 C 0 0 0 0 0 0 \n 8.9963 13.9248 8.7889 C 0 0 0 0 0 0 \n 12.7068 13.5600 9.2413 C 0 0 0 0 0 0 \n 13.7218 14.1954 9.5012 O 0 0 0 0 0 0 \n 12.8372 12.1028 9.0049 C 0 0 0 0 0 0 \n 12.1241 11.1962 9.6924 C 0 0 0 0 0 0 \n 12.2394 9.7810 9.5505 C 0 0 0 0 0 0 \n 13.2958 9.0999 8.9901 C 0 0 0 0 0 0 \n 13.0126 7.7562 9.0924 N 0 0 0 0 0 0 \n 11.8238 7.5489 9.7091 N 0 0 0 0 0 0 \n 11.3340 8.7677 9.9764 C 0 0 0 0 0 0 \n 10.0268 8.9083 10.6173 C 0 0 0 0 0 0 \n 9.7160 8.1444 11.7509 C 0 0 0 0 0 0 \n 8.4664 8.2665 12.3578 C 0 0 0 0 0 0 \n 7.5255 9.1696 11.8526 C 0 0 0 0 0 0 \n 7.8162 9.9153 10.7129 C 0 0 0 0 0 0 \n 9.0623 9.7830 10.0944 C 0 0 0 0 0 0 \n 6.2901 9.3637 12.4155 O 0 0 0 0 0 0 \n 6.2211 8.8034 13.7320 C 0 0 0 0 0 0 \n 6.8333 7.4128 13.7588 C 0 0 0 0 0 0 \n 8.2306 7.4725 13.4517 O 0 0 0 0 0 0 \n 13.7983 6.6585 8.6373 C 0 0 0 0 0 0 \n 15.0272 6.8585 7.9922 C 0 0 0 0 0 0 \n 15.7723 5.7612 7.5490 C 0 0 0 0 0 0 \n 15.2993 4.4647 7.7442 C 0 0 0 0 0 0 \n 14.0797 4.2584 8.3850 C 0 0 0 0 0 0 \n 13.3304 5.3491 8.8316 C 0 0 0 0 0 0 \n 8.8830 15.9722 8.1165 H 0 0 0 0 0 0 \n 7.8585 15.6145 9.5073 H 0 0 0 0 0 0 \n 9.8646 16.9965 10.1252 H 0 0 0 0 0 0 \n 9.8006 15.4572 10.9846 H 0 0 0 0 0 0 \n 12.0797 15.8314 10.2137 H 0 0 0 0 0 0 \n 11.5500 16.1036 8.5498 H 0 0 0 0 0 0 \n 10.5515 14.0705 7.2881 H 0 0 0 0 0 0 \n 10.4869 12.5273 8.1150 H 0 0 0 0 0 0 \n 8.2438 13.5979 8.0630 H 0 0 0 0 0 0 \n 8.8168 13.3673 9.7166 H 0 0 0 0 0 0 \n 13.6210 11.8322 8.3083 H 0 0 0 0 0 0 \n 11.3971 11.5615 10.4168 H 0 0 0 0 0 0 \n 14.2147 9.4548 8.5513 H 0 0 0 0 0 0 \n 10.4426 7.4427 12.1541 H 0 0 0 0 0 0 \n 7.0746 10.5977 10.3072 H 0 0 0 0 0 0 \n 9.2664 10.3556 9.1935 H 0 0 0 0 0 0 \n 6.7338 9.4810 14.4260 H 0 0 0 0 0 0 \n 5.1654 8.7578 14.0172 H 0 0 0 0 0 0 \n 6.3451 6.7438 13.0391 H 0 0 0 0 0 0 \n 6.7310 6.9737 14.7562 H 0 0 0 0 0 0 \n 15.4355 7.8483 7.8163 H 0 0 0 0 0 0 \n 16.7250 5.9190 7.0488 H 0 0 0 0 0 0 \n 15.8811 3.6148 7.3967 H 0 0 0 0 0 0 \n 13.7081 3.2482 8.5381 H 0 0 0 0 0 0 \n 12.3802 5.1620 9.3292 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 32 1 0\n 1 33 1 0\n 2 3 1 0\n 2 34 1 0\n 2 35 1 0\n 3 4 1 0\n 3 36 1 0\n 3 37 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 1 0\n 5 38 1 0\n 5 39 1 0\n 6 40 1 0\n 6 41 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 2 0\n 9 42 1 0\n 10 11 1 0\n 10 43 1 0\n 11 12 2 0\n";
sdf = sdf + " 11 15 1 0\n 12 13 1 0\n 12 44 1 0\n 13 14 1 0\n 13 26 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 45 1 0\n 18 19 2 0\n 18 25 1 0\n 19 20 1 0\n 19 22 1 0\n 20 21 2 0\n 20 46 1 0\n 21 47 1 0\n 22 23 1 0\n 23 24 1 0\n 23 48 1 0\n 23 49 1 0\n 24 25 1 0\n 24 50 1 0\n 24 51 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 27 52 1 0\n 28 29 2 0\n 28 53 1 0\n 29 30 1 0\n 29 54 1 0\n 30 31 2 0\n 30 55 1 0\n 31 56 1 0\nM END\n> <title>\n2176949\n> <dipole moment>\n3.601300\n> <xLogP>\n7.791000\n> <Point Group>\nC1\n> <Moments of Inertia>\n648.9206548.3 880.1497808.3 1453.4887708.3 \n> <thermodynamics dE, dH, S, dG, CP>\n367.6985478.3 368.2909858.3 180.2902228.3 314.5374458.3 103.3197408.3 \n\n$$$$\n1620140\n PCMODEL v9.1 1.00000 0.00000\n\n 25 25 0 0 0 0 1 V2000\n 6.8001 5.4403 6.5874 C 0 0 0 0 0 0 \n 6.0563 5.2683 7.7595 C 0 0 0 0 0 0 \n 5.2482 4.1431 7.9138 C 0 0 0 0 0 0 \n 5.1774 3.1851 6.9058 C 0 0 0 0 0 0 \n 5.9208 3.3583 5.7363 C 0 0 0 0 0 0 \n 6.7303 4.4855 5.5748 C 0 0 0 0 0 0 \n 7.4184 4.5561 4.3974 O 0 0 0 0 0 0 \n 8.3102 5.7998 3.9028 P 0 0 0 0 0 0 \n 9.3907 6.2063 4.8549 O 0 0 0 0 0 0 \n 8.8421 5.3881 2.4144 N 0 0 0 0 0 0 \n 7.2120 6.9590 3.6744 O 0 0 0 0 0 0 \n 7.6569 8.3143 3.7027 C 0 0 0 0 0 0 \n 8.5450 8.7079 2.5303 C 0 0 0 0 0 0 \n 8.8988 10.0103 2.6189 F 0 0 0 0 0 0 \n 9.6840 7.9820 2.4893 F 0 0 0 0 0 0 \n 7.9103 8.5397 1.3503 F 0 0 0 0 0 0 \n 4.3364 3.9359 9.3576 Cl 0 0 0 0 0 0 \n 9.3470 4.5093 2.4446 H 0 0 0 0 0 0 \n 9.5213 6.0644 2.0754 H 0 0 0 0 0 0 \n 7.4283 6.3213 6.5026 H 0 0 0 0 0 0 \n 6.1164 6.0134 8.5488 H 0 0 0 0 0 0 \n 4.5507 2.3053 7.0224 H 0 0 0 0 0 0 \n 5.8668 2.6109 4.9484 H 0 0 0 0 0 0 \n 8.1713 8.5032 4.6505 H 0 0 0 0 0 0 \n 6.7611 8.9432 3.6965 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 20 1 0\n 2 3 1 0\n 2 21 1 0\n 3 4 2 0\n 3 17 1 0\n 4 5 1 0\n 4 22 1 0\n 5 6 2 0\n 5 23 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 8 11 1 0\n 10 18 1 0\n 10 19 1 0\n 11 12 1 0\n 12 13 1 0\n";
sdf = sdf + " 12 24 1 0\n 12 25 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM END\n> <title>\n1620140\n> <dipole moment>\n1.041653\n> <xLogP>\n0.681000\n> <Point Group>\nC1\n> <Moments of Inertia>\n82.4073108.3 549.7105108.3 587.5666508.3 \n> <thermodynamics dE, dH, S, dG, CP>\n29.9372928.3 30.5297168.3 131.9411168.3 -8.8085288.3 60.8884938.3 \n\n$$$$\n585892\n PCMODEL v9.1 1.00000 0.00000\n\n 40 42 0 0 0 0 1 V2000\n 10.6585 10.1706 7.5983 C 0 0 0 0 0 0 \n 9.2274 10.2339 7.3960 N 0 0 0 0 0 0 \n 8.5463 11.4242 7.1708 C 0 0 0 0 0 0 \n 9.0142 12.5446 7.3068 O 0 0 0 0 0 0 \n 7.2463 11.1427 6.7338 N 0 0 0 0 0 0 \n 6.9530 9.7243 6.9131 C 0 0 0 0 0 0 \n 8.4281 9.0905 6.9956 C 0 0 0 0 0 0 \n 8.5400 7.8880 7.9271 C 0 0 0 0 0 0 \n 8.6571 6.5825 7.4172 C 0 0 0 0 0 0 \n 8.7407 5.4798 8.2707 C 0 0 0 0 0 0 \n 8.7041 5.6606 9.6507 C 0 0 0 0 0 0 \n 8.5822 6.9428 10.1785 C 0 0 0 0 0 0 \n 8.4994 8.0451 9.3251 C 0 0 0 0 0 0 \n 8.9481 8.7526 5.7039 O 0 0 0 0 0 0 \n 6.1071 9.1067 5.7986 C 0 0 0 0 0 0 \n 6.0242 9.6742 4.5147 C 0 0 0 0 0 0 \n 5.2566 9.0750 3.5132 C 0 0 0 0 0 0 \n 4.5686 7.8928 3.7726 C 0 0 0 0 0 0 \n 4.6517 7.3034 5.0308 C 0 0 0 0 0 0 \n 5.4175 7.9013 6.0332 C 0 0 0 0 0 0 \n 6.2334 9.6661 8.1493 O 0 0 0 0 0 0 \n 6.2318 12.1714 6.8200 C 0 0 0 0 0 0 \n 9.0380 9.6068 5.2513 H 0 0 0 0 0 0 \n 5.2946 9.7589 7.9223 H 0 0 0 0 0 0 \n 11.0274 11.1251 7.9839 H 0 0 0 0 0 0 \n 11.1458 9.9718 6.6397 H 0 0 0 0 0 0 \n 10.9053 9.3794 8.3092 H 0 0 0 0 0 0 \n 8.6859 6.4144 6.3416 H 0 0 0 0 0 0 \n 8.8363 4.4800 7.8551 H 0 0 0 0 0 0 \n 8.7700 4.8028 10.3144 H 0 0 0 0 0 0 \n 8.5490 7.0882 11.2552 H 0 0 0 0 0 0 \n 8.3943 9.0386 9.7594 H 0 0 0 0 0 0 \n 6.5617 10.5897 4.2754 H 0 0 0 0 0 0 \n 5.2019 9.5290 2.5266 H 0 0 0 0 0 0 \n 3.9753 7.4255 2.9907 H 0 0 0 0 0 0 \n 4.1265 6.3727 5.2311 H 0 0 0 0 0 0 \n 5.4819 7.4101 7.0041 H 0 0 0 0 0 0 \n 6.6382 13.1206 6.4582 H 0 0 0 0 0 0 \n 5.3619 11.9006 6.2181 H 0 0 0 0 0 0 \n 5.9360 12.2992 7.8655 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 2 7 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 22 1 0\n 6 7 1 0\n 6 15 1 0\n 6 21 1 0\n 7 8 1 0\n 7 14 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 28 1 0\n 10 11 2 0\n 10 29 1 0\n 11 12 1 0\n 11 30 1 0\n 12 13 2 0\n 12 31 1 0\n 13 32 1 0\n 14 23 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 33 1 0\n 17 18 2 0\n 17 34 1 0\n 18 19 1 0\n 18 35 1 0\n 19 20 2 0\n";
sdf = sdf + " 19 36 1 0\n 20 37 1 0\n 21 24 1 0\n 22 38 1 0\n 22 39 1 0\n 22 40 1 0\nM END\n> <title>\n585892\n> <dipole moment>\n4.302268\n> <xLogP>\n3.461000\n> <Point Group>\nC1\n> <Moments of Inertia>\n229.4028788.3 288.6231388.3 424.2024238.3 \n> <thermodynamics dE, dH, S, dG, CP>\n227.3626408.3 227.9550638.3 142.3502668.3 185.5133368.3 79.3485348.3 \n\n$$$$\n855959\n PCMODEL v9.1 1.00000 0.00000\n\n 44 46 0 0 0 0 1 V2000\n 6.1455 12.9649 10.5411 C 0 0 0 0 0 0 \n 5.6282 11.5422 10.6916 C 0 0 0 0 0 0 \n 6.7187 10.5260 10.4577 C 0 0 0 0 0 0 \n 7.4296 10.2036 11.5682 N 0 0 0 0 0 0 \n 8.4030 9.2833 11.5003 C 0 0 0 0 0 0 \n 9.0847 8.9607 12.6668 C 0 0 0 0 0 0 \n 10.0959 7.9981 12.6928 C 0 0 0 0 0 0 \n 10.4354 7.3310 11.5260 C 0 0 0 0 0 0 \n 9.7670 7.6403 10.3431 C 0 0 0 0 0 0 \n 8.7499 8.6316 10.3082 C 0 0 0 0 0 0 \n 8.0307 9.0277 9.1548 C 0 0 0 0 0 0 \n 6.9947 9.9798 9.2056 C 0 0 0 0 0 0 \n 6.1942 10.3317 7.9826 C 0 0 0 0 0 0 \n 8.3401 8.3903 7.8601 C 0 0 0 0 0 0 \n 7.5688 7.5361 7.4311 O 0 0 0 0 0 0 \n 9.4757 8.7344 7.1600 N 0 0 0 0 0 0 \n 10.5326 9.5815 7.5500 C 0 0 0 0 0 0 \n 10.3007 10.8802 8.0094 C 0 0 0 0 0 0 \n 11.3736 11.6973 8.3641 C 0 0 0 0 0 0 \n 12.6787 11.2267 8.2405 C 0 0 0 0 0 0 \n 12.9200 9.9401 7.7514 C 0 0 0 0 0 0 \n 11.8520 9.1119 7.3959 C 0 0 0 0 0 0 \n 11.9741 7.8370 6.8981 O 0 0 0 0 0 0 \n 13.2865 7.2943 6.8237 C 0 0 0 0 0 0 \n 9.7198 8.0411 6.4589 H 0 0 0 0 0 0 \n 6.9529 13.1692 11.2528 H 0 0 0 0 0 0 \n 6.5353 13.1469 9.5343 H 0 0 0 0 0 0 \n 5.3402 13.6821 10.7286 H 0 0 0 0 0 0 \n 4.7766 11.3664 10.0259 H 0 0 0 0 0 0 \n 5.2386 11.4123 11.7094 H 0 0 0 0 0 0 \n 8.8142 9.4725 13.5878 H 0 0 0 0 0 0 \n 10.6057 7.7707 13.6250 H 0 0 0 0 0 0 \n 11.2134 6.5725 11.5320 H 0 0 0 0 0 0 \n 10.0452 7.0988 9.4407 H 0 0 0 0 0 0 \n 6.7962 10.2745 7.0704 H 0 0 0 0 0 0 \n 5.3407 9.6534 7.8871 H 0 0 0 0 0 0 \n 5.8245 11.3603 8.0192 H 0 0 0 0 0 0 \n 9.2958 11.2829 8.0758 H 0 0 0 0 0 0 \n 11.1906 12.7052 8.7286 H 0 0 0 0 0 0 \n 13.5131 11.8675 8.5159 H 0 0 0 0 0 0 \n 13.9518 9.6193 7.6571 H 0 0 0 0 0 0 \n 13.2025 6.2686 6.4518 H 0 0 0 0 0 0 \n 13.9050 7.8556 6.1159 H 0 0 0 0 0 0 \n 13.7540 7.2518 7.8131 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 2 30 1 0\n 3 4 2 0\n 3 12 1 0\n 4 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 31 1 0\n 7 8 2 0\n 7 32 1 0\n 8 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 34 1 0\n 10 11 1 0\n 11 12 2 0\n 11 14 1 0\n 12 13 1 0\n 13 35 1 0\n 13 36 1 0\n 13 37 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 25 1 0\n";
sdf = sdf + " 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 38 1 0\n 19 20 2 0\n 19 39 1 0\n 20 21 1 0\n 20 40 1 0\n 21 22 2 0\n 21 41 1 0\n 22 23 1 0\n 23 24 1 0\n 24 42 1 0\n 24 43 1 0\n 24 44 1 0\nM END\n> <title>\n855959\n> <dipole moment>\n5.346726\n> <xLogP>\n7.985000\n> <Point Group>\nC1\n> <Moments of Inertia>\n240.5134288.3 453.6910108.3 496.4085088.3 \n> <thermodynamics dE, dH, S, dG, CP>\n296.3828748.3 296.9752818.3 156.2265938.3 250.3963328.3 85.3275838.3 \n\n$$$$\n2011681\n PCMODEL v9.1 1.00000 0.00000\n\n 40 41 0 0 0 0 1 V2000\n 9.1725 13.4530 10.3859 C 0 0 0 0 0 0 \n 9.8812 12.9189 9.1407 C 0 0 0 0 0 0 \n 10.4828 14.0666 8.3290 C 0 0 0 0 0 0 \n 8.9292 12.1192 8.2977 C 0 0 0 0 0 0 \n 7.8557 12.5992 7.7056 N 0 0 0 0 0 0 \n 7.1733 11.6247 7.0081 N 0 0 0 0 0 0 \n 7.7436 10.4432 7.1009 C 0 0 0 0 0 0 \n 9.1707 10.4411 8.0237 S 0 0 0 0 0 0 \n 7.2166 9.3493 6.4698 N 0 0 0 0 0 0 \n 7.5579 8.0376 6.4054 C 0 0 0 0 0 0 \n 6.8730 7.3186 5.6674 O 0 0 0 0 0 0 \n 8.7310 7.4589 7.1712 C 0 0 0 0 0 0 \n 8.7925 5.9361 7.0332 C 0 0 0 0 0 0 \n 7.6729 5.2697 7.8178 C 0 0 0 0 0 0 \n 7.0711 5.8501 8.7235 O 0 0 0 0 0 0 \n 7.3543 3.9651 7.5391 N 0 0 0 0 0 0 \n 7.7159 3.2853 6.3642 C 0 0 0 0 0 0 \n 6.8032 3.2756 5.3053 C 0 0 0 0 0 0 \n 7.1139 2.6041 4.1217 C 0 0 0 0 0 0 \n 8.3287 1.9301 3.9976 C 0 0 0 0 0 0 \n 9.2357 1.9223 5.0591 C 0 0 0 0 0 0 \n 8.9309 2.5949 6.2449 C 0 0 0 0 0 0 \n 10.0717 2.5247 7.5398 Cl 0 0 0 0 0 0 \n 6.3873 9.5697 5.9321 H 0 0 0 0 0 0 \n 6.4918 3.6815 7.9902 H 0 0 0 0 0 0 \n 9.8700 14.0107 11.0200 H 0 0 0 0 0 0 \n 8.3454 14.1227 10.1238 H 0 0 0 0 0 0 \n 8.7583 12.6326 10.9828 H 0 0 0 0 0 0 \n 10.7080 12.2792 9.4754 H 0 0 0 0 0 0 \n 9.7122 14.7659 7.9849 H 0 0 0 0 0 0 \n 11.0058 13.6874 7.4439 H 0 0 0 0 0 0 \n 11.2045 14.6301 8.9299 H 0 0 0 0 0 0 \n 9.6511 7.8759 6.7485 H 0 0 0 0 0 0 \n 8.6516 7.7260 8.2284 H 0 0 0 0 0 0 \n 9.7415 5.5813 7.4492 H 0 0 0 0 0 0 \n 8.7542 5.6548 5.9768 H 0 0 0 0 0 0 \n 5.8579 3.8081 5.3850 H 0 0 0 0 0 0 \n 6.4081 2.6109 3.2940 H 0 0 0 0 0 0 \n 8.5681 1.4074 3.0745 H 0 0 0 0 0 0 \n 10.1757 1.3858 4.9570 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 4 1 0\n 2 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 5 2 0\n 4 8 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 7 9 1 0\n 9 10 1 0\n 9 24 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 33 1 0\n 12 34 1 0\n 13 14 1 0\n 13 35 1 0\n 13 36 1 0\n";
sdf = sdf + " 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 37 1 0\n 19 20 2 0\n 19 38 1 0\n 20 21 1 0\n 20 39 1 0\n 21 22 2 0\n 21 40 1 0\n 22 23 1 0\nM END\n> <title>\n2011681\n> <dipole moment>\n4.349057\n> <xLogP>\n8.112000\n> <Point Group>\nC1\n> <Moments of Inertia>\n149.0299078.3 1082.9765628.3 1143.1251228.3 \n> <thermodynamics dE, dH, S, dG, CP>\n185.4627848.3 186.0552068.3 167.0895848.3 136.2374428.3 84.7110218.3 \n\n$$$$\n252875\n PCMODEL v9.1 1.00000 0.00000\n\n 38 37 0 0 0 0 1 V2000\n 1.8548 6.6882 6.0364 C 0 0 0 0 0 0 \n 2.9902 6.8311 5.0357 C 0 0 0 0 0 0 \n 3.7100 5.5014 4.8126 C 0 0 0 0 0 0 \n 4.8591 5.6524 3.8183 C 0 0 0 0 0 0 \n 5.5838 4.3282 3.5958 C 0 0 0 0 0 0 \n 6.7102 4.5097 2.7120 O 0 0 0 0 0 0 \n 7.9379 4.9771 3.0704 C 0 0 0 0 0 0 \n 8.8283 5.1013 2.2376 O 0 0 0 0 0 0 \n 8.1536 5.3441 4.4908 C 0 0 0 0 0 0 \n 9.2805 5.9473 4.8975 C 0 0 0 0 0 0 \n 9.6496 6.3749 6.1728 N 0 0 0 0 0 0 \n 8.8060 6.1650 7.3708 C 0 0 0 0 0 0 \n 7.6476 7.1617 7.4431 C 0 0 0 0 0 0 \n 6.4913 6.6863 8.7149 Cl 0 0 0 0 0 0 \n 11.0209 6.8839 6.4201 C 0 0 0 0 0 0 \n 11.2300 8.3131 5.9136 C 0 0 0 0 0 0 \n 10.4548 9.5165 6.9752 Cl 0 0 0 0 0 0 \n 2.2287 6.3499 7.0081 H 0 0 0 0 0 0 \n 1.3539 7.6504 6.1814 H 0 0 0 0 0 0 \n 1.1104 5.9670 5.6844 H 0 0 0 0 0 0 \n 3.6996 7.5823 5.4024 H 0 0 0 0 0 0 \n 2.5883 7.2006 4.0851 H 0 0 0 0 0 0 \n 4.1002 5.1317 5.7689 H 0 0 0 0 0 0 \n 2.9978 4.7538 4.4427 H 0 0 0 0 0 0 \n 5.5596 6.4166 4.1728 H 0 0 0 0 0 0 \n 4.4836 6.0208 2.8554 H 0 0 0 0 0 0 \n 5.8942 3.8437 4.5268 H 0 0 0 0 0 0 \n 4.9099 3.6237 3.0953 H 0 0 0 0 0 0 \n 7.3831 5.1207 5.2077 H 0 0 0 0 0 0 \n 10.0530 6.1519 4.1533 H 0 0 0 0 0 0 \n 9.4026 6.2454 8.2877 H 0 0 0 0 0 0 \n 8.4272 5.1349 7.3583 H 0 0 0 0 0 0 \n 8.0018 8.1662 7.6826 H 0 0 0 0 0 0 \n 7.0901 7.2159 6.5043 H 0 0 0 0 0 0 \n 11.7283 6.2238 5.9013 H 0 0 0 0 0 0 \n 11.2857 6.8194 7.4823 H 0 0 0 0 0 0 \n 12.2982 8.5494 5.9010 H 0 0 0 0 0 0 \n 10.8343 8.4540 4.9037 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 1 0\n 2 21 1 0\n 2 22 1 0\n 3 4 1 0\n 3 23 1 0\n 3 24 1 0\n 4 5 1 0\n 4 25 1 0\n 4 26 1 0\n 5 6 1 0\n 5 27 1 0\n 5 28 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 2 0\n 9 29 1 0\n 10 11 1 0\n 10 30 1 0\n 11 12 1 0\n 11 15 1 0\n 12 13 1 0\n 12 31 1 0\n 12 32 1 0\n";
sdf = sdf + " 13 14 1 0\n 13 33 1 0\n 13 34 1 0\n 15 16 1 0\n 15 35 1 0\n 15 36 1 0\n 16 17 1 0\n 16 37 1 0\n 16 38 1 0\nM END\n> <title>\n252875\n> <dipole moment>\n2.699854\n> <xLogP>\n4.408000\n> <Point Group>\nC1\n> <Moments of Inertia>\n234.6700448.3 422.1029368.3 576.3044438.3 \n> <thermodynamics dE, dH, S, dG, CP>\n264.2611698.3 264.8535778.3 164.1685948.3 215.9067238.3 72.5491188.3 \n\n$$$$\n1167175\n PCMODEL v9.1 1.00000 0.00000\n\n 71 75 0 0 0 0 1 V2000\n 13.6630 15.5577 22.1860 C 0 0 0 0 0 0 \n 14.5773 15.4673 21.0926 O 0 0 0 0 0 0 \n 14.1223 14.7233 20.0539 C 0 0 0 0 0 0 \n 13.0388 14.1635 19.9959 O 0 0 0 0 0 0 \n 15.1369 14.6647 18.9669 C 0 0 0 0 0 0 \n 14.8723 13.8605 17.8552 C 0 0 0 0 0 0 \n 15.7972 13.7737 16.8080 C 0 0 0 0 0 0 \n 17.0069 14.4846 16.8445 C 0 0 0 0 0 0 \n 17.2574 15.2945 17.9615 C 0 0 0 0 0 0 \n 16.3353 15.3832 19.0136 C 0 0 0 0 0 0 \n 17.9253 14.3976 15.7342 N 0 0 0 0 0 0 \n 18.6771 15.6254 15.3332 C 0 0 0 0 0 0 \n 20.1303 15.6514 15.8392 C 0 0 0 0 0 0 \n 21.0545 16.5034 15.2012 C 0 0 0 0 0 0 \n 22.3918 16.5513 15.6040 C 0 0 0 0 0 0 \n 22.8193 15.7421 16.6481 C 0 0 0 0 0 0 \n 21.9332 14.8902 17.2920 C 0 0 0 0 0 0 \n 20.5954 14.8440 16.8919 C 0 0 0 0 0 0 \n 24.1132 15.7538 17.0752 O 0 0 0 0 0 0 \n 17.9324 16.9826 15.5631 C 0 0 0 0 0 0 \n 18.4145 17.9090 16.2215 O 0 0 0 0 0 0 \n 16.7070 17.2034 14.9942 N 0 0 0 0 0 0 \n 16.0313 16.4654 13.9331 C 0 0 0 0 0 0 \n 14.5230 16.4497 14.1868 C 0 0 0 0 0 0 \n 13.7782 15.6086 13.1498 C 0 0 0 0 0 0 \n 14.4853 15.5437 11.7964 C 0 0 0 0 0 0 \n 15.2794 16.8092 11.5029 C 0 0 0 0 0 0 \n 16.3459 17.0919 12.5654 C 0 0 0 0 0 0 \n 18.2055 13.1311 15.1884 C 0 0 0 0 0 0 \n 17.7164 12.0837 15.6311 O 0 0 0 0 0 0 \n 19.1598 13.0073 14.0166 C 0 0 0 0 0 0 \n 18.4672 13.1509 12.7582 N 0 0 0 0 0 0 \n 17.6215 12.2679 12.1421 C 0 0 0 0 0 0 \n 17.0965 11.0193 12.4900 C 0 0 0 0 0 0 \n 16.2382 10.4176 11.5619 C 0 0 0 0 0 0 \n 15.9275 11.0375 10.3487 C 0 0 0 0 0 0 \n 16.4669 12.2882 10.0227 C 0 0 0 0 0 0 \n 17.3266 12.9049 10.9422 C 0 0 0 0 0 0 \n 17.9753 14.1095 10.8892 N 0 0 0 0 0 0 \n 18.6781 14.2485 12.0049 N 0 0 0 0 0 0 \n 24.5984 16.4315 16.5763 H 0 0 0 0 0 0 \n 16.3618 18.1356 15.1953 H 0 0 0 0 0 0 \n 14.1336 16.1551 22.9717 H 0 0 0 0 0 0 \n 12.7417 16.0591 21.8734 H 0 0 0 0 0 0 \n 13.4467 14.5635 22.5896 H 0 0 0 0 0 0 \n 13.9445 13.2944 17.7941 H 0 0 0 0 0 0 \n 15.5424 13.1490 15.9543 H 0 0 0 0 0 0 \n 18.1752 15.8690 18.0596 H 0 0 0 0 0 0 \n 16.5723 16.0219 19.8616 H 0 0 0 0 0 0 \n 18.7645 15.5718 14.2430 H 0 0 0 0 0 0 \n 20.7335 17.1497 14.3848 H 0 0 0 0 0 0 \n 23.0755 17.2237 15.0955 H 0 0 0 0 0 0 \n 22.2811 14.2644 18.1096 H 0 0 0 0 0 0 \n 19.9341 14.1638 17.4234 H 0 0 0 0 0 0 \n 16.3938 15.4343 13.9299 H 0 0 0 0 0 0 \n 14.1379 17.4782 14.1608 H 0 0 0 0 0 0 \n 14.2992 16.0724 15.1918 H 0 0 0 0 0 0 \n 13.6480 14.5867 13.5266 H 0 0 0 0 0 0 \n 12.7688 16.0182 13.0235 H 0 0 0 0 0 0 \n 13.7499 15.3632 11.0043 H 0 0 0 0 0 0 \n 15.1644 14.6847 11.7908 H 0 0 0 0 0 0 \n 15.7531 16.7387 10.5172 H 0 0 0 0 0 0 \n 14.5871 17.6594 11.4541 H 0 0 0 0 0 0 \n 17.3194 16.7237 12.2219 H 0 0 0 0 0 0 \n 16.4626 18.1801 12.6536 H 0 0 0 0 0 0 \n 19.9935 13.7077 14.0544 H 0 0 0 0 0 0 \n 19.6061 12.0056 14.0312 H 0 0 0 0 0 0 \n 17.3287 10.5347 13.4337 H 0 0 0 0 0 0 \n 15.8033 9.4464 11.7928 H 0 0 0 0 0 0 \n 15.2576 10.5439 9.6478 H 0 0 0 0 0 0 \n 16.2268 12.7749 9.0838 H 0 0 0 0 0 0 \n 1 2 1 0\n";
sdf = sdf + " 1 43 1 0\n 1 44 1 0\n 1 45 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 46 1 0\n 7 8 2 0\n 7 47 1 0\n 8 9 1 0\n 8 11 1 0\n 9 10 2 0\n 9 48 1 0\n 10 49 1 0\n 11 12 1 0\n 11 29 1 0\n 12 13 1 0\n 12 20 1 0\n 12 50 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 51 1 0\n 15 16 2 0\n 15 52 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 53 1 0\n 18 54 1 0\n 19 41 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 22 42 1 0\n 23 24 1 0\n 23 28 1 0\n 23 55 1 0\n 24 25 1 0\n 24 56 1 0\n 24 57 1 0\n 25 26 1 0\n 25 58 1 0\n 25 59 1 0\n 26 27 1 0\n 26 60 1 0\n 26 61 1 0\n 27 28 1 0\n 27 62 1 0\n 27 63 1 0\n 28 64 1 0\n 28 65 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 31 66 1 0\n 31 67 1 0\n 32 33 1 0\n 32 40 1 0\n 33 34 2 0\n 33 38 1 0\n 34 35 1 0\n 34 68 1 0\n 35 36 2 0\n 35 69 1 0\n 36 37 1 0\n 36 70 1 0\n 37 38 2 0\n 37 71 1 0\n 38 39 1 0\n 39 40 2 0\nM END\n> <title>\n1167175\n> <dipole moment>\n2.604524\n> <xLogP>\n6.605000\n> <Point Group>\nC1\n> <Moments of Inertia>\n887.1093758.3 1149.8669438.3 1542.7918708.3 \n> <thermodynamics dE, dH, S, dG, CP>\n484.7417608.3 485.3341678.3 225.4264078.3 418.1232918.3 138.8998118.3 \n\n$$$$\n2332171\n PCMODEL v9.1 1.00000 0.00000\n\n 70 73 0 0 0 0 1 V2000\n 10.4352 12.0465 11.2712 C 0 0 0 0 0 0 \n 9.9424 13.4053 10.7277 C 0 0 0 0 0 0 \n 10.8554 13.8503 9.5649 C 0 0 0 0 0 0 \n 8.5313 13.1784 10.1397 C 0 0 0 0 0 0 \n 9.9862 14.4516 11.8568 C 0 0 0 0 0 0 \n 8.8355 15.1184 12.3151 C 0 0 0 0 0 0 \n 8.8995 16.0465 13.3590 C 0 0 0 0 0 0 \n";
sdf = sdf + " 10.1239 16.3135 13.9669 C 0 0 0 0 0 0 \n 11.2887 15.6885 13.5225 C 0 0 0 0 0 0 \n 11.2134 14.7672 12.4766 C 0 0 0 0 0 0 \n 10.2122 17.4183 15.3641 S 0 0 0 0 0 0 \n 11.0567 18.5115 14.9227 O 0 0 0 0 0 0 \n 8.8589 17.6946 15.8034 O 0 0 0 0 0 0 \n 11.0045 16.5994 16.5105 N 0 0 0 0 0 0 \n 10.7935 15.3898 16.9134 C 0 0 0 0 0 0 \n 11.8702 14.8025 17.7512 C 0 0 0 0 0 0 \n 12.1893 13.5085 17.6320 C 0 0 0 0 0 0 \n 11.4280 12.6022 16.7221 C 0 0 0 0 0 0 \n 11.8045 11.4905 16.1868 N 0 0 0 0 0 0 \n 13.2877 10.8555 16.3184 S 0 0 0 0 0 0 \n 13.3156 9.5925 15.6078 O 0 0 0 0 0 0 \n 13.7337 10.9206 17.6971 O 0 0 0 0 0 0 \n 14.3058 11.9676 15.3658 C 0 0 0 0 0 0 \n 15.3670 12.6462 15.9603 C 0 0 0 0 0 0 \n 16.1233 13.5447 15.1993 C 0 0 0 0 0 0 \n 15.8408 13.7734 13.8396 C 0 0 0 0 0 0 \n 14.7726 13.0529 13.2659 C 0 0 0 0 0 0 \n 14.0065 12.1605 14.0182 C 0 0 0 0 0 0 \n 16.6501 14.7617 12.9784 C 0 0 0 0 0 0 \n 17.7753 15.4874 13.7500 C 0 0 0 0 0 0 \n 15.7085 15.8494 12.4161 C 0 0 0 0 0 0 \n 17.3130 14.0072 11.8059 C 0 0 0 0 0 0 \n 10.0377 13.0757 16.4448 C 0 0 0 0 0 0 \n 9.0524 12.1458 16.0841 C 0 0 0 0 0 0 \n 7.7263 12.5533 15.9514 C 0 0 0 0 0 0 \n 7.3788 13.8769 16.2100 C 0 0 0 0 0 0 \n 8.3615 14.8087 16.5552 C 0 0 0 0 0 0 \n 9.7042 14.4289 16.6108 C 0 0 0 0 0 0 \n 10.3763 11.2676 10.5020 H 0 0 0 0 0 0 \n 11.4776 12.0884 11.6050 H 0 0 0 0 0 0 \n 9.8295 11.7195 12.1249 H 0 0 0 0 0 0 \n 10.8094 13.1392 8.7318 H 0 0 0 0 0 0 \n 10.5551 14.8328 9.1817 H 0 0 0 0 0 0 \n 11.9064 13.9216 9.8657 H 0 0 0 0 0 0 \n 8.5517 12.4262 9.3420 H 0 0 0 0 0 0 \n 7.8291 12.8195 10.9013 H 0 0 0 0 0 0 \n 8.1233 14.0981 9.7044 H 0 0 0 0 0 0 \n 7.8588 14.9303 11.8766 H 0 0 0 0 0 0 \n 7.9899 16.5393 13.6954 H 0 0 0 0 0 0 \n 12.2500 15.9102 13.9814 H 0 0 0 0 0 0 \n 12.1342 14.2917 12.1474 H 0 0 0 0 0 0 \n 12.4602 15.4822 18.3571 H 0 0 0 0 0 0 \n 13.0279 13.1148 18.1922 H 0 0 0 0 0 0 \n 15.6169 12.4884 17.0070 H 0 0 0 0 0 0 \n 16.9413 14.0565 15.7005 H 0 0 0 0 0 0 \n 14.5257 13.1782 12.2134 H 0 0 0 0 0 0 \n 13.1882 11.6173 13.5504 H 0 0 0 0 0 0 \n 17.3777 16.0727 14.5873 H 0 0 0 0 0 0 \n 18.5133 14.7805 14.1467 H 0 0 0 0 0 0 \n 18.3160 16.1839 13.0979 H 0 0 0 0 0 0 \n 15.1951 16.3834 13.2246 H 0 0 0 0 0 0 \n 16.2654 16.5889 11.8288 H 0 0 0 0 0 0 \n 14.9387 15.4325 11.7574 H 0 0 0 0 0 0 \n 17.9667 13.2064 12.1715 H 0 0 0 0 0 0 \n 16.5756 13.5500 11.1371 H 0 0 0 0 0 0 \n 17.9233 14.6831 11.1956 H 0 0 0 0 0 0 \n 9.3036 11.0978 15.9335 H 0 0 0 0 0 0 \n 6.9594 11.8310 15.6803 H 0 0 0 0 0 0 \n 6.3370 14.1863 16.1515 H 0 0 0 0 0 0 \n 8.0451 15.8162 16.8047 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 42 1 0\n 3 43 1 0\n 3 44 1 0\n 4 45 1 0\n 4 46 1 0\n 4 47 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 48 1 0\n 7 8 2 0\n 7 49 1 0\n 8 9 1 0\n 8 11 1 0\n 9 10 2 0\n 9 50 1 0\n 10 51 1 0\n 11 12 2 0\n 11 13 2 0\n 11 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 38 1 0\n 16 17 2 0\n 16 52 1 0\n 17 18 1 0\n 17 53 1 0\n 18 19 2 0\n 18 33 1 0\n 19 20 1 0\n";
sdf = sdf + " 20 21 2 0\n 20 22 2 0\n 20 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 54 1 0\n 25 26 2 0\n 25 55 1 0\n 26 27 1 0\n 26 29 1 0\n 27 28 2 0\n 27 56 1 0\n 28 57 1 0\n 29 30 1 0\n 29 31 1 0\n 29 32 1 0\n 30 58 1 0\n 30 59 1 0\n 30 60 1 0\n 31 61 1 0\n 31 62 1 0\n 31 63 1 0\n 32 64 1 0\n 32 65 1 0\n 32 66 1 0\n 33 34 2 0\n 33 38 1 0\n 34 35 1 0\n 34 67 1 0\n 35 36 2 0\n 35 68 1 0\n 36 37 1 0\n 36 69 1 0\n 37 38 2 0\n 37 70 1 0\nM END\n> <title>\n2332171\n> <dipole moment>\n2.276855\n> <xLogP>\n14.629999\n> <Point Group>\nC1\n> <Moments of Inertia>\n810.6548468.3 1085.9862068.3 1210.7723398.3 \n> <thermodynamics dE, dH, S, dG, CP>\n490.8810738.3 491.4734808.3 216.5892948.3 426.8974008.3 139.2831578.3 \n\n$$$$\n28129\n PCMODEL v9.1 1.00000 0.00000\n\n 31 30 0 0 0 0 1 V2000\n 110.7346 6.7295 4.2162 C 0 0 0 0 0 0 \n 111.8874 6.4931 5.1939 C 0 0 0 0 0 0 \n 111.3295 6.0984 6.5637 C 0 0 0 0 0 0 \n 112.7919 5.4144 4.7593 N 0 0 0 0 0 0 \n 113.5801 5.7411 3.5596 C 0 0 0 0 0 0 \n 114.4902 6.9479 3.7617 C 0 0 0 0 0 0 \n 114.2677 8.0074 3.1725 O 0 0 0 0 0 0 \n 115.6777 6.8495 4.6691 C 0 0 0 0 0 0 \n 115.9434 5.7101 5.4424 C 0 0 0 0 0 0 \n 117.0684 5.6894 6.2619 C 0 0 0 0 0 0 \n 117.9286 6.7832 6.3144 C 0 0 0 0 0 0 \n 117.6805 7.9165 5.5575 C 0 0 0 0 0 0 \n 116.5520 7.9503 4.7348 C 0 0 0 0 0 0 \n 119.0288 6.7478 7.1211 O 0 0 0 0 0 0 \n 117.3723 4.6077 7.0431 O 0 0 0 0 0 0 \n 120.0187 0.0317 0.0246 Cl 0 0 0 0 0 0 \n 112.2305 4.5855 4.5581 H 0 0 0 0 0 0 \n 118.9933 5.8696 7.5498 H 0 0 0 0 0 0 \n 116.6620 3.9496 6.9477 H 0 0 0 0 0 0 \n 111.0930 7.1107 3.2551 H 0 0 0 0 0 0 \n 110.1715 5.8082 4.0293 H 0 0 0 0 0 0 \n 110.0357 7.4715 4.6179 H 0 0 0 0 0 0 \n 112.4426 7.4281 5.3299 H 0 0 0 0 0 0 \n 110.7399 5.1760 6.5101 H 0 0 0 0 0 0 \n 110.6815 6.8884 6.9588 H 0 0 0 0 0 0 \n 112.1382 5.9430 7.2868 H 0 0 0 0 0 0 \n 114.2017 4.8830 3.2798 H 0 0 0 0 0 0 \n 112.9296 5.9285 2.6984 H 0 0 0 0 0 0 \n 115.2806 4.8529 5.4205 H 0 0 0 0 0 0 \n 118.3547 8.7664 5.6063 H 0 0 0 0 0 0 \n 116.3570 8.8429 4.1424 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 20 1 0\n 1 21 1 0\n 1 22 1 0\n 2 3 1 0\n 2 4 1 0\n 2 23 1 0\n 3 24 1 0\n 3 25 1 0\n 3 26 1 0\n 4 17 1 0\n 4 5 1 0\n 5 6 1 0\n 5 27 1 0\n";
sdf = sdf + " 5 28 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 29 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 14 1 0\n 12 13 2 0\n 12 30 1 0\n 13 31 1 0\n 14 18 1 0\n 15 19 1 0\nM END\n> <title>\n28129\n> <MMFF energy>\n49.488965\n> <dipole moment>\n5.766320\n> <xLogP>\n2.459000\n> <Point Group>\nC1\n> <Moments of Inertia>\n264.1339728.3 585.0047618.3 732.6986698.3 \n> <thermodynamics dE, dH, S, dG, CP>\n214.9443368.3 215.5367748.3 165.3056798.3 166.2508858.3 64.8003168.3 \n\n$$$$\n727566\n PCMODEL v9.1 1.00000 0.00000\n\n 40 41 0 0 0 0 1 V2000\n 11.3915 10.6656 10.2882 C 0 0 0 0 0 0 \n 11.1190 9.8631 9.0239 C 0 0 0 0 0 0 \n 10.2022 8.7479 9.2967 N 0 0 0 0 0 0 \n 10.8399 7.4688 9.6373 C 0 0 0 0 0 0 \n 11.0580 6.6165 8.3949 C 0 0 0 0 0 0 \n 8.8209 8.8870 9.2127 C 0 0 0 0 0 0 \n 7.9446 7.7954 9.3446 C 0 0 0 0 0 0 \n 6.5506 7.9278 9.2497 C 0 0 0 0 0 0 \n 5.9812 9.1689 8.9969 C 0 0 0 0 0 0 \n 6.8090 10.2787 8.8976 C 0 0 0 0 0 0 \n 8.2018 10.1313 8.9977 C 0 0 0 0 0 0 \n 4.5847 9.2593 8.9187 N 0 0 0 0 0 0 \n 3.8080 9.9353 8.0049 C 0 0 0 0 0 0 \n 2.5849 9.9705 8.1199 O 0 0 0 0 0 0 \n 4.4219 10.6359 6.8630 C 0 0 0 0 0 0 \n 5.0497 9.9572 5.8117 C 0 0 0 0 0 0 \n 5.6095 10.6834 4.7564 C 0 0 0 0 0 0 \n 5.5184 12.0752 4.7463 C 0 0 0 0 0 0 \n 4.8613 12.7532 5.7726 C 0 0 0 0 0 0 \n 4.3041 12.0332 6.8301 C 0 0 0 0 0 0 \n 6.2100 12.9654 3.4465 Cl 0 0 0 0 0 0 \n 5.1245 8.2336 5.7272 Cl 0 0 0 0 0 0 \n 4.0449 8.6551 9.5277 H 0 0 0 0 0 0 \n 12.0807 11.4880 10.0726 H 0 0 0 0 0 0 \n 10.4734 11.0918 10.7038 H 0 0 0 0 0 0 \n 11.8453 10.0376 11.0622 H 0 0 0 0 0 0 \n 12.0745 9.4737 8.6491 H 0 0 0 0 0 0 \n 10.7483 10.5100 8.2209 H 0 0 0 0 0 0 \n 11.8158 7.6561 10.1034 H 0 0 0 0 0 0 \n 10.2705 6.9197 10.3955 H 0 0 0 0 0 0 \n 11.6939 7.1344 7.6692 H 0 0 0 0 0 0 \n 11.5479 5.6755 8.6642 H 0 0 0 0 0 0 \n 10.1145 6.3761 7.8956 H 0 0 0 0 0 0 \n 8.3218 6.7917 9.5134 H 0 0 0 0 0 0 \n 5.9303 7.0408 9.3475 H 0 0 0 0 0 0 \n 6.4028 11.2772 8.7741 H 0 0 0 0 0 0 \n 8.7896 11.0405 8.9192 H 0 0 0 0 0 0 \n 6.1049 10.1654 3.9390 H 0 0 0 0 0 0 \n 4.7751 13.8370 5.7516 H 0 0 0 0 0 0 \n 3.7799 12.5562 7.6278 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 27 1 0\n 2 28 1 0\n 3 4 1 0\n 3 6 1 0\n 4 5 1 0\n 4 29 1 0\n 4 30 1 0\n 5 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 34 1 0\n 8 9 2 0\n 8 35 1 0\n 9 10 1 0\n 9 12 1 0\n";
sdf = sdf + " 10 11 2 0\n 10 36 1 0\n 11 37 1 0\n 12 13 1 0\n 12 23 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 22 1 0\n 17 18 2 0\n 17 38 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 39 1 0\n 20 40 1 0\nM END\n> <title>\n727566\n> <dipole moment>\n4.746565\n> <xLogP>\n6.301000\n> <Point Group>\nC1\n> <Moments of Inertia>\n264.2619328.3 613.2379158.3 716.2482918.3 \n> <thermodynamics dE, dH, S, dG, CP>\n238.0769818.3 238.6694038.3 155.8970798.3 192.1886908.3 81.0895548.3 \n\n$$$$\n77508\n PCMODEL v9.1 1.00000 0.00000\n\n 78 84 0 0 0 0 1 V2000\n 31.6906 22.6915 23.7944 C 0 0 0 0 0 0 \n 32.1771 21.8550 24.7945 C 0 0 0 0 0 0 \n 31.4323 21.6517 25.9568 C 0 0 0 0 0 0 \n 30.1912 22.2835 26.1329 C 0 0 0 0 0 0 \n 29.4325 22.0881 27.2960 C 0 0 0 0 0 0 \n 28.2005 22.7219 27.4566 C 0 0 0 0 0 0 \n 27.6989 23.5643 26.4584 C 0 0 0 0 0 0 \n 28.4524 23.7664 25.2926 C 0 0 0 0 0 0 \n 29.6957 23.1336 25.1177 C 0 0 0 0 0 0 \n 30.4579 23.3269 23.9540 C 0 0 0 0 0 0 \n 26.3811 24.2492 26.6243 C 0 0 0 0 0 0 \n 25.7878 24.0650 27.6872 O 0 0 0 0 0 0 \n 25.9003 25.0821 25.6339 N 0 0 0 0 0 0 \n 25.2396 24.4191 24.8124 N 0 0 0 0 0 0 \n 24.7517 25.2422 23.8764 N 0 0 0 0 0 0 \n 23.9133 24.7701 22.8474 C 0 0 0 0 0 0 \n 23.6311 23.4256 22.5488 C 0 0 0 0 0 0 \n 22.7727 23.1086 21.4831 C 0 0 0 0 0 0 \n 22.1810 24.1040 20.6857 C 0 0 0 0 0 0 \n 22.4773 25.4421 20.9876 C 0 0 0 0 0 0 \n 23.3300 25.7664 22.0508 C 0 0 0 0 0 0 \n 21.8352 26.7548 20.0596 Cl 0 0 0 0 0 0 \n 21.3018 23.7035 19.5774 C 0 0 0 0 0 0 \n 21.8336 23.1187 18.4191 C 0 0 0 0 0 0 \n 21.0011 22.7330 17.3631 C 0 0 0 0 0 0 \n 19.6132 22.9178 17.4374 C 0 0 0 0 0 0 \n 19.0810 23.4992 18.5967 C 0 0 0 0 0 0 \n 19.9135 23.8828 19.6538 C 0 0 0 0 0 0 \n 18.7442 22.5327 16.3156 C 0 0 0 0 0 0 \n 18.7549 23.3199 15.1495 C 0 0 0 0 0 0 \n 17.9500 22.9948 14.0540 C 0 0 0 0 0 0 \n 17.1105 21.8732 14.0946 C 0 0 0 0 0 0 \n 17.0891 21.0832 15.2483 C 0 0 0 0 0 0 \n 17.8975 21.4079 16.3458 C 0 0 0 0 0 0 \n 17.8261 20.3593 17.7219 Cl 0 0 0 0 0 0 \n 16.3170 21.5643 12.9779 N 0 0 0 0 0 0 \n 15.4819 20.5144 13.0048 N 0 0 0 0 0 0 \n 14.8816 20.4441 11.9168 N 0 0 0 0 0 0 \n 13.9850 19.3890 11.8929 C 0 0 0 0 0 0 \n 13.5692 18.7835 12.8851 O 0 0 0 0 0 0 \n 13.4489 18.9440 10.5701 C 0 0 0 0 0 0 \n 13.9231 19.5335 9.3869 C 0 0 0 0 0 0 \n 13.4349 19.1300 8.1316 C 0 0 0 0 0 0 \n 13.9069 19.7096 6.9425 C 0 0 0 0 0 0 \n 13.4138 19.2981 5.7032 C 0 0 0 0 0 0 \n 12.4425 18.3039 5.6358 C 0 0 0 0 0 0 \n 11.9625 17.7178 6.8077 C 0 0 0 0 0 0 \n 12.4493 18.1186 8.0618 C 0 0 0 0 0 0 \n 11.9794 17.5342 9.2470 C 0 0 0 0 0 0 \n 12.4758 17.9399 10.4857 C 0 0 0 0 0 0 \n 11.9497 17.2969 11.5753 O 0 0 0 0 0 0 \n 18.0220 24.0116 12.6560 Cl 0 0 0 0 0 0 \n 24.3036 22.0742 23.3947 Cl 0 0 0 0 0 0 \n 27.5478 22.4606 28.6326 O 0 0 0 0 0 0 \n 24.8522 26.2321 24.0739 H 0 0 0 0 0 0 \n 16.3119 22.1521 12.1504 H 0 0 0 0 0 0 \n 12.3883 17.6393 12.3862 H 0 0 0 0 0 0 \n 26.6980 22.9551 28.6374 H 0 0 0 0 0 0 \n 32.2699 22.8493 22.8883 H 0 0 0 0 0 0 \n 33.1365 21.3587 24.6714 H 0 0 0 0 0 0 \n 31.8284 20.9932 26.7272 H 0 0 0 0 0 0 \n 29.7955 21.4381 28.0893 H 0 0 0 0 0 0 \n 28.0783 24.4158 24.5039 H 0 0 0 0 0 0 \n";
sdf = sdf + " 30.0967 23.9748 23.1581 H 0 0 0 0 0 0 \n 22.5592 22.0614 21.2669 H 0 0 0 0 0 0 \n 23.5385 26.8150 22.2531 H 0 0 0 0 0 0 \n 22.9068 22.9628 18.3266 H 0 0 0 0 0 0 \n 21.4471 22.2815 16.4789 H 0 0 0 0 0 0 \n 18.0080 23.6584 18.6868 H 0 0 0 0 0 0 \n 19.4657 24.3271 20.5407 H 0 0 0 0 0 0 \n 19.3968 24.1985 15.1013 H 0 0 0 0 0 0 \n 16.4479 20.2063 15.3019 H 0 0 0 0 0 0 \n 14.6824 20.3115 9.4283 H 0 0 0 0 0 0 \n 14.6662 20.4884 6.9699 H 0 0 0 0 0 0 \n 13.7889 19.7540 4.7903 H 0 0 0 0 0 0 \n 12.0575 17.9828 4.6712 H 0 0 0 0 0 0 \n 11.2034 16.9415 6.7349 H 0 0 0 0 0 0 \n 11.2223 16.7533 9.2156 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 10 1 0\n 1 59 1 0\n 2 3 1 0\n 2 60 1 0\n 3 4 2 0\n 3 61 1 0\n 4 5 1 0\n 4 9 1 0\n 5 6 2 0\n 5 62 1 0\n 6 7 1 0\n 6 54 1 0\n 7 8 2 0\n 7 11 1 0\n 8 9 1 0\n 8 63 1 0\n 9 10 2 0\n 10 64 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 1 0\n 15 55 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 53 1 0\n 18 19 2 0\n 18 65 1 0\n 19 20 1 0\n 19 23 1 0\n 20 21 2 0\n 20 22 1 0\n 21 66 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 67 1 0\n 25 26 2 0\n 25 68 1 0\n 26 27 1 0\n 26 29 1 0\n 27 28 2 0\n 27 69 1 0\n 28 70 1 0\n 29 30 2 0\n 29 34 1 0\n 30 31 1 0\n 30 71 1 0\n 31 32 2 0\n 31 52 1 0\n 32 33 1 0\n 32 36 1 0\n 33 34 2 0\n 33 72 1 0\n 34 35 1 0\n 36 37 1 0\n 36 56 1 0\n 37 38 2 0\n 38 39 1 0\n 39 40 2 0\n 39 41 1 0\n 41 42 2 0\n 41 50 1 0\n 42 43 1 0\n 42 73 1 0\n 43 44 2 0\n 43 48 1 0\n 44 45 1 0\n 44 74 1 0\n 45 46 2 0\n 45 75 1 0\n 46 47 1 0\n 46 76 1 0\n 47 48 2 0\n 47 77 1 0\n 48 49 1 0\n 49 50 2 0\n 49 78 1 0\n 50 51 1 0\n 51 57 1 0\n 54 58 1 0\nM END\n";
sdf = sdf + "> <title>\n77508\n> <dipole moment>\n10.001081\n> <xLogP>\n16.426001\n> <Point Group>\nC1\n> <Moments of Inertia>\n732.9407358.3 10423.0175788.3 10526.2509778.3 \n> <thermodynamics dE, dH, S, dG, CP>\n554.3314218.3 554.9238288.3 289.3206488.3 468.6628728.3 176.9372868.3 \n\n$$$$\n2089281\n PCMODEL v9.1 1.00000 0.00000\n\n 50 52 0 0 0 0 1 V2000\n 13.8319 10.8168 15.1697 C 0 0 0 0 0 0 \n 13.6742 9.8050 14.1825 O 0 0 0 0 0 0 \n 13.0180 10.1549 13.0352 C 0 0 0 0 0 0 \n 12.4333 11.3939 12.7706 C 0 0 0 0 0 0 \n 11.7912 11.6354 11.5504 C 0 0 0 0 0 0 \n 11.7350 10.6278 10.5877 C 0 0 0 0 0 0 \n 12.2967 9.3733 10.8546 C 0 0 0 0 0 0 \n 12.9462 9.1472 12.0728 C 0 0 0 0 0 0 \n 12.2449 8.2568 9.8690 C 0 0 0 0 0 0 \n 13.1749 7.4612 9.8484 O 0 0 0 0 0 0 \n 11.1206 8.2256 9.0673 N 0 0 0 0 0 0 \n 10.7869 7.2765 8.0738 C 0 0 0 0 0 0 \n 9.7768 7.5948 7.1313 C 0 0 0 0 0 0 \n 9.4153 6.6197 6.1857 C 0 0 0 0 0 0 \n 10.0292 5.3671 6.1560 C 0 0 0 0 0 0 \n 11.0219 5.0484 7.0864 C 0 0 0 0 0 0 \n 11.3929 6.0121 8.0386 C 0 0 0 0 0 0 \n 11.7097 3.7061 7.0588 C 0 0 0 0 0 0 \n 11.9565 3.2051 8.3008 F 0 0 0 0 0 0 \n 12.9120 3.7496 6.4221 F 0 0 0 0 0 0 \n 10.9838 2.7477 6.4146 F 0 0 0 0 0 0 \n 9.1105 8.8262 7.0270 N 0 0 0 0 0 0 \n 9.9507 9.9857 6.6783 C 0 0 0 0 0 0 \n 9.0622 11.2007 6.3716 C 0 0 0 0 0 0 \n 8.1659 11.4714 7.4645 O 0 0 0 0 0 0 \n 7.2785 10.3531 7.6506 C 0 0 0 0 0 0 \n 8.0572 9.0815 8.0258 C 0 0 0 0 0 0 \n 11.2695 12.8943 11.4198 O 0 0 0 0 0 0 \n 10.5265 13.1738 10.2380 C 0 0 0 0 0 0 \n 10.4347 8.9519 9.1850 H 0 0 0 0 0 0 \n 14.4017 10.3880 15.9996 H 0 0 0 0 0 0 \n 14.4014 11.6665 14.7786 H 0 0 0 0 0 0 \n 12.8615 11.1378 15.5625 H 0 0 0 0 0 0 \n 12.4629 12.2011 13.4958 H 0 0 0 0 0 0 \n 11.2854 10.8228 9.6237 H 0 0 0 0 0 0 \n 13.4008 8.1792 12.2777 H 0 0 0 0 0 0 \n 8.6478 6.8511 5.4495 H 0 0 0 0 0 0 \n 9.7271 4.6434 5.4007 H 0 0 0 0 0 0 \n 12.1560 5.7411 8.7655 H 0 0 0 0 0 0 \n 10.5703 9.7627 5.8019 H 0 0 0 0 0 0 \n 10.6138 10.2490 7.5056 H 0 0 0 0 0 0 \n 9.6850 12.0887 6.2245 H 0 0 0 0 0 0 \n 8.4783 11.0456 5.4564 H 0 0 0 0 0 0 \n 6.6936 10.2034 6.7352 H 0 0 0 0 0 0 \n 6.5808 10.6124 8.4532 H 0 0 0 0 0 0 \n 7.3620 8.2355 8.0773 H 0 0 0 0 0 0 \n 8.4905 9.2249 9.0203 H 0 0 0 0 0 0 \n 10.1429 14.1954 10.3180 H 0 0 0 0 0 0 \n 11.1677 13.1270 9.3517 H 0 0 0 0 0 0 \n 9.6680 12.5008 10.1411 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 34 1 0\n 5 6 2 0\n 5 28 1 0\n 6 7 1 0\n 6 35 1 0\n 7 8 2 0\n 7 9 1 0\n 8 36 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 30 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 2 0\n 14 37 1 0\n 15 16 1 0\n 15 38 1 0\n 16 17 2 0\n 16 18 1 0\n 17 39 1 0\n 18 19 1 0\n";
sdf = sdf + " 18 20 1 0\n 18 21 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 1 0\n 23 40 1 0\n 23 41 1 0\n 24 25 1 0\n 24 42 1 0\n 24 43 1 0\n 25 26 1 0\n 26 27 1 0\n 26 44 1 0\n 26 45 1 0\n 27 46 1 0\n 27 47 1 0\n 28 29 1 0\n 29 48 1 0\n 29 49 1 0\n 29 50 1 0\nM END\n> <title>\n2089281\n> <dipole moment>\n7.892693\n> <xLogP>\n2.455000\n> <Point Group>\nC1\n> <Moments of Inertia>\n433.3833318.3 877.5134288.3 1251.4096688.3 \n> <thermodynamics dE, dH, S, dG, CP>\n395.9247448.3 396.5171818.3 185.0668498.3 341.3394788.3 102.0235758.3 \n\n$$$$\n277614\n PCMODEL v9.1 1.00000 0.00000\n\n 36 36 0 0 0 0 1 V2000\n 6.7321 2.5130 4.6377 C 0 0 0 0 0 0 \n 5.7182 3.2889 5.4924 C 0 0 0 0 0 0 \n 4.5318 2.3758 5.8560 C 0 0 0 0 0 0 \n 3.3207 2.6264 4.9774 C 0 0 0 0 0 0 \n 2.7949 4.0530 5.1330 C 0 0 0 0 0 0 \n 3.8951 5.1526 5.2752 C 0 0 0 0 0 0 \n 5.2750 4.5993 4.7710 C 0 0 0 0 0 0 \n 6.3225 5.6363 4.6451 N 0 0 0 0 0 0 \n 7.2223 5.8132 5.7960 C 0 0 0 0 0 0 \n 8.0340 7.1005 5.5984 C 0 0 0 0 0 0 \n 7.1497 8.1956 5.3705 O 0 0 0 0 0 0 \n 3.9444 5.6333 6.7407 C 0 0 0 0 0 0 \n 3.4514 6.3634 4.4183 C 0 0 0 0 0 0 \n 6.8976 5.4183 3.8286 H 0 0 0 0 0 0 \n 6.4083 7.8071 4.8616 H 0 0 0 0 0 0 \n 7.6134 3.1181 4.4059 H 0 0 0 0 0 0 \n 7.0799 1.6194 5.1674 H 0 0 0 0 0 0 \n 6.2853 2.1903 3.6910 H 0 0 0 0 0 0 \n 6.2136 3.5270 6.4414 H 0 0 0 0 0 0 \n 4.8183 1.3188 5.8020 H 0 0 0 0 0 0 \n 4.2489 2.5529 6.9014 H 0 0 0 0 0 0 \n 2.5227 1.9180 5.2287 H 0 0 0 0 0 0 \n 3.5805 2.4389 3.9283 H 0 0 0 0 0 0 \n 2.1538 4.2571 4.2652 H 0 0 0 0 0 0 \n 2.1219 4.0833 5.9998 H 0 0 0 0 0 0 \n 5.0807 4.3146 3.7251 H 0 0 0 0 0 0 \n 6.6520 5.9085 6.7226 H 0 0 0 0 0 0 \n 7.9139 4.9715 5.8990 H 0 0 0 0 0 0 \n 8.7020 7.0156 4.7349 H 0 0 0 0 0 0 \n 8.6371 7.3189 6.4845 H 0 0 0 0 0 0 \n 4.3233 4.8613 7.4161 H 0 0 0 0 0 0 \n 2.9458 5.9164 7.0949 H 0 0 0 0 0 0 \n 4.5718 6.5228 6.8530 H 0 0 0 0 0 0 \n 3.4239 6.1045 3.3537 H 0 0 0 0 0 0 \n 4.1254 7.2179 4.5376 H 0 0 0 0 0 0 \n 2.4480 6.7000 4.7047 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 16 1 0\n 1 17 1 0\n 1 18 1 0\n 2 3 1 0\n 2 7 1 0\n 2 19 1 0\n 3 4 1 0\n 3 20 1 0\n 3 21 1 0\n 4 5 1 0\n 4 22 1 0\n 4 23 1 0\n 5 6 1 0\n 5 24 1 0\n 5 25 1 0\n 6 7 1 0\n 6 12 1 0\n 6 13 1 0\n 7 8 1 0\n 7 26 1 0\n 8 9 1 0\n 8 14 1 0\n 9 10 1 0\n 9 27 1 0\n";
sdf = sdf + " 9 28 1 0\n 10 11 1 0\n 10 29 1 0\n 10 30 1 0\n 11 15 1 0\n 12 31 1 0\n 12 32 1 0\n 12 33 1 0\n 13 34 1 0\n 13 35 1 0\n 13 36 1 0\nM END\n> <title>\n277614\n> <dipole moment>\n3.779065\n> <xLogP>\n3.313000\n> <Point Group>\nC1\n> <Moments of Inertia>\n75.0145498.3 149.6936808.3 193.9137428.3 \n> <thermodynamics dE, dH, S, dG, CP>\n262.6600048.3 263.2524118.3 115.9186868.3 228.6912698.3 58.8611838.3 \n\n$$$$\n2343848\n PCMODEL v9.1 1.00000 0.00000\n\n 59 62 0 0 0 0 1 V2000\n 16.2715 6.7998 10.4232 C 0 0 0 0 0 0 \n 17.4827 7.2504 11.2413 C 0 0 0 0 0 0 \n 17.6302 8.7645 11.4041 C 0 0 0 0 0 0 \n 16.5120 9.4707 12.1844 C 0 0 0 0 0 0 \n 15.6392 8.4927 12.8630 N 0 0 0 0 0 0 \n 14.5714 7.8869 12.0316 C 0 0 0 0 0 0 \n 14.9997 7.6304 10.5865 C 0 0 0 0 0 0 \n 15.2810 8.7522 14.5036 S 0 0 0 0 0 0 \n 16.5004 9.1434 15.1792 O 0 0 0 0 0 0 \n 14.4905 7.6357 14.9782 O 0 0 0 0 0 0 \n 14.2107 10.1789 14.4659 C 0 0 0 0 0 0 \n 12.8258 10.0015 14.3833 C 0 0 0 0 0 0 \n 11.9817 11.1159 14.3923 C 0 0 0 0 0 0 \n 12.5209 12.4055 14.4910 C 0 0 0 0 0 0 \n 13.9078 12.5699 14.6147 C 0 0 0 0 0 0 \n 14.7548 11.4589 14.6050 C 0 0 0 0 0 0 \n 11.6629 13.6240 14.5084 C 0 0 0 0 0 0 \n 12.0587 14.6030 15.1301 O 0 0 0 0 0 0 \n 10.4835 13.5298 13.8002 N 0 0 0 0 0 0 \n 9.5193 14.5447 13.6133 C 0 0 0 0 0 0 \n 9.8497 15.9015 13.6876 C 0 0 0 0 0 0 \n 8.8836 16.8825 13.4499 C 0 0 0 0 0 0 \n 7.5791 16.5180 13.1277 C 0 0 0 0 0 0 \n 7.2325 15.1695 13.0514 C 0 0 0 0 0 0 \n 8.1914 14.1810 13.3044 C 0 0 0 0 0 0 \n 7.7696 12.7979 13.2376 N 0 0 0 0 0 0 \n 8.1865 11.9868 11.7980 S 0 0 0 0 0 0 \n 7.4197 12.5889 10.7309 O 0 0 0 0 0 0 \n 9.6306 11.8691 11.7685 O 0 0 0 0 0 0 \n 7.6201 10.3011 11.8985 C 0 0 0 0 0 0 \n 7.1085 9.5548 12.9431 C 0 0 0 0 0 0 \n 6.8003 8.2196 12.5493 C 0 0 0 0 0 0 \n 7.0950 7.9926 11.2230 C 0 0 0 0 0 0 \n 7.7435 9.3811 10.4621 S 0 0 0 0 0 0 \n 10.3133 12.6869 13.2572 H 0 0 0 0 0 0 \n 6.7606 12.7167 13.3684 H 0 0 0 0 0 0 \n 16.0569 5.7525 10.6701 H 0 0 0 0 0 0 \n 16.5441 6.8093 9.3601 H 0 0 0 0 0 0 \n 17.4504 6.7782 12.2317 H 0 0 0 0 0 0 \n 18.3879 6.8553 10.7633 H 0 0 0 0 0 0 \n 17.7353 9.2372 10.4198 H 0 0 0 0 0 0 \n 18.5788 8.9528 11.9239 H 0 0 0 0 0 0 \n 16.9803 10.1549 12.8998 H 0 0 0 0 0 0 \n 15.9164 10.1082 11.5205 H 0 0 0 0 0 0 \n 13.6956 8.5434 12.0181 H 0 0 0 0 0 0 \n 14.2747 6.9307 12.4768 H 0 0 0 0 0 0 \n 15.1217 8.5827 10.0563 H 0 0 0 0 0 0 \n 14.1812 7.1151 10.0681 H 0 0 0 0 0 0 \n 12.3976 9.0026 14.3248 H 0 0 0 0 0 0 \n 10.9082 10.9536 14.3511 H 0 0 0 0 0 0 \n 14.3308 13.5672 14.7264 H 0 0 0 0 0 0 \n 15.8273 11.6008 14.7192 H 0 0 0 0 0 0 \n 10.8636 16.2220 13.9120 H 0 0 0 0 0 0 \n 9.1592 17.9331 13.5077 H 0 0 0 0 0 0 \n 6.8341 17.2854 12.9325 H 0 0 0 0 0 0 \n 6.2116 14.9059 12.7895 H 0 0 0 0 0 0 \n 6.9678 9.9454 13.9439 H 0 0 0 0 0 0 \n 6.3873 7.4616 13.2048 H 0 0 0 0 0 0 \n 6.9653 7.0766 10.6619 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 7 1 0\n 1 37 1 0\n 1 38 1 0\n 2 3 1 0\n 2 39 1 0\n 2 40 1 0\n 3 4 1 0\n 3 41 1 0\n 3 42 1 0\n 4 5 1 0\n";
sdf = sdf + " 4 43 1 0\n 4 44 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 1 0\n 6 45 1 0\n 6 46 1 0\n 7 47 1 0\n 7 48 1 0\n 8 9 2 0\n 8 10 2 0\n 8 11 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 49 1 0\n 13 14 2 0\n 13 50 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 15 51 1 0\n 16 52 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 19 35 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 53 1 0\n 22 23 2 0\n 22 54 1 0\n 23 24 1 0\n 23 55 1 0\n 24 25 2 0\n 24 56 1 0\n 25 26 1 0\n 26 27 1 0\n 26 36 1 0\n 27 28 2 0\n 27 29 2 0\n 27 30 1 0\n 30 31 2 0\n 30 34 1 0\n 31 32 1 0\n 31 57 1 0\n 32 33 2 0\n 32 58 1 0\n 33 34 1 0\n 33 59 1 0\nM END\n> <title>\n2343848\n> <dipole moment>\n8.345479\n> <xLogP>\n6.480000\n> <Point Group>\nC1\n> <Moments of Inertia>\n600.1493538.3 1485.4479988.3 1859.9107678.3 \n> <thermodynamics dE, dH, S, dG, CP>\n295.3303538.3 295.9227608.3 207.0392158.3 234.1940318.3 120.8264858.3 \n\n$$$$\n1766993\n PCMODEL v9.1 1.00000 0.00000\n\n 58 62 0 0 0 0 1 V2000\n 15.5366 6.4310 13.6473 C 0 0 0 0 0 0 \n 15.9933 7.1857 12.4076 C 0 0 0 0 0 0 \n 15.9577 8.7184 12.5699 C 0 0 0 0 0 0 \n 16.5486 9.4043 11.3322 C 0 0 0 0 0 0 \n 14.6306 9.2711 12.8978 N 0 0 0 0 0 0 \n 14.3528 9.5910 14.2975 C 0 0 0 0 0 0 \n 13.3130 10.6915 14.5021 C 0 0 0 0 0 0 \n 13.2938 11.3592 15.5352 O 0 0 0 0 0 0 \n 12.3525 10.7884 13.5063 N 0 0 0 0 0 0 \n 12.2213 9.6979 12.5091 C 0 0 0 0 0 0 \n 13.5537 9.1115 12.0297 C 0 0 0 0 0 0 \n 13.6175 8.4866 10.9722 O 0 0 0 0 0 0 \n 11.2816 8.5815 13.0088 C 0 0 0 0 0 0 \n 10.0503 9.2094 13.5797 C 0 0 0 0 0 0 \n 10.0163 10.5489 13.9309 C 0 0 0 0 0 0 \n 11.1314 11.5572 13.8001 C 0 0 0 0 0 0 \n 10.9091 12.6416 12.7542 C 0 0 0 0 0 0 \n 11.6412 13.8353 12.8590 C 0 0 0 0 0 0 \n 11.4866 14.8549 11.9162 C 0 0 0 0 0 0 \n 10.6076 14.7055 10.8432 C 0 0 0 0 0 0 \n 9.8821 13.5220 10.7210 C 0 0 0 0 0 0 \n 10.0348 12.4983 11.6650 C 0 0 0 0 0 0 \n 10.5525 15.7758 9.9941 O 0 0 0 0 0 0 \n 9.7057 15.6511 8.8586 C 0 0 0 0 0 0 \n 8.7752 10.8203 14.4407 N 0 0 0 0 0 0 \n 7.9941 9.6847 14.3980 C 0 0 0 0 0 0 \n 6.6644 9.4940 14.7923 C 0 0 0 0 0 0 \n 6.1180 8.2166 14.6354 C 0 0 0 0 0 0 \n 6.8731 7.1721 14.1071 C 0 0 0 0 0 0 \n 8.2019 7.3769 13.7183 C 0 0 0 0 0 0 \n";
sdf = sdf + " 8.7746 8.6552 13.8638 C 0 0 0 0 0 0 \n 8.4621 11.7203 14.7798 H 0 0 0 0 0 0 \n 16.0913 6.7549 14.5334 H 0 0 0 0 0 0 \n 14.4679 6.5753 13.8301 H 0 0 0 0 0 0 \n 15.7054 5.3573 13.5163 H 0 0 0 0 0 0 \n 15.3891 6.8624 11.5534 H 0 0 0 0 0 0 \n 17.0240 6.8810 12.1852 H 0 0 0 0 0 0 \n 16.6262 8.9781 13.4009 H 0 0 0 0 0 0 \n 15.9950 9.1611 10.4203 H 0 0 0 0 0 0 \n 16.5344 10.4933 11.4498 H 0 0 0 0 0 0 \n 17.5885 9.0955 11.1804 H 0 0 0 0 0 0 \n 15.2788 9.9411 14.7659 H 0 0 0 0 0 0 \n 14.0054 8.6874 14.8070 H 0 0 0 0 0 0 \n 11.7859 10.1651 11.6152 H 0 0 0 0 0 0 \n 11.7705 7.9825 13.7865 H 0 0 0 0 0 0 \n 11.0266 7.9042 12.1859 H 0 0 0 0 0 0 \n 11.2199 12.0581 14.7729 H 0 0 0 0 0 0 \n 12.3448 13.9759 13.6785 H 0 0 0 0 0 0 \n 12.0625 15.7718 12.0167 H 0 0 0 0 0 0 \n 9.1906 13.3570 9.9014 H 0 0 0 0 0 0 \n 9.4616 11.5830 11.5282 H 0 0 0 0 0 0 \n 9.7900 16.5735 8.2760 H 0 0 0 0 0 0 \n 10.0233 14.8222 8.2173 H 0 0 0 0 0 0 \n 8.6584 15.5411 9.1588 H 0 0 0 0 0 0 \n 6.0727 10.3039 15.2062 H 0 0 0 0 0 0 \n 5.0869 8.0368 14.9315 H 0 0 0 0 0 0 \n 6.4275 6.1868 13.9945 H 0 0 0 0 0 0 \n 8.7810 6.5561 13.3063 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 1 0\n 2 36 1 0\n 2 37 1 0\n 3 4 1 0\n 3 5 1 0\n 3 38 1 0\n 4 39 1 0\n 4 40 1 0\n 4 41 1 0\n 5 6 1 0\n 5 11 1 0\n 6 7 1 0\n 6 42 1 0\n 6 43 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 9 16 1 0\n 10 11 1 0\n 10 13 1 0\n 10 44 1 0\n 11 12 2 0\n 13 14 1 0\n 13 45 1 0\n 13 46 1 0\n 14 15 2 0\n 14 31 1 0\n 15 16 1 0\n 15 25 1 0\n 16 17 1 0\n 16 47 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 48 1 0\n 19 20 2 0\n 19 49 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 50 1 0\n 22 51 1 0\n 23 24 1 0\n 24 52 1 0\n 24 53 1 0\n 24 54 1 0\n 25 26 1 0\n 25 32 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 27 55 1 0\n 28 29 2 0\n 28 56 1 0\n 29 30 1 0\n 29 57 1 0\n 30 31 2 0\n 30 58 1 0\nM END\n> <title>\n1766993\n> <dipole moment>\n1.736859\n> <xLogP>\n5.566000\n> <Point Group>\nC1\n> <Moments of Inertia>\n";
sdf = sdf + "587.1505748.3 707.6383678.3 1102.5097668.3 \n> <thermodynamics dE, dH, S, dG, CP>\n413.2847298.3 413.8771678.3 179.8074198.3 360.2675788.3 108.0957188.3 \n\n$$$$\n1343194\n PCMODEL v9.1 1.00000 0.00000\n\n 46 47 0 0 0 0 1 V2000\n 10.8216 4.4915 12.5727 C 0 0 0 0 0 0 \n 10.1907 5.7070 11.9539 C 0 0 0 0 0 0 \n 10.9335 6.8643 11.6675 C 0 0 0 0 0 0 \n 10.3219 7.9827 11.0964 C 0 0 0 0 0 0 \n 8.9615 7.9533 10.7997 C 0 0 0 0 0 0 \n 8.2049 6.8174 11.0932 C 0 0 0 0 0 0 \n 8.8175 5.7000 11.6638 C 0 0 0 0 0 0 \n 8.3607 9.1281 10.2224 N 0 0 0 0 0 0 \n 7.7719 8.9452 8.8668 C 0 0 0 0 0 0 \n 8.4404 9.9281 7.9134 C 0 0 0 0 0 0 \n 7.8578 10.9456 7.5482 O 0 0 0 0 0 0 \n 9.7220 9.5469 7.5591 N 0 0 0 0 0 0 \n 10.6422 10.2236 6.7172 C 0 0 0 0 0 0 \n 10.2451 11.2948 5.9055 C 0 0 0 0 0 0 \n 11.1605 11.9506 5.0770 C 0 0 0 0 0 0 \n 12.4880 11.5425 5.0397 C 0 0 0 0 0 0 \n 12.9039 10.4719 5.8291 C 0 0 0 0 0 0 \n 11.9937 9.8037 6.6683 C 0 0 0 0 0 0 \n 12.4525 8.6595 7.4878 C 0 0 0 0 0 0 \n 11.6857 7.9477 8.1255 O 0 0 0 0 0 0 \n 13.8019 8.5223 7.4469 O 0 0 0 0 0 0 \n 14.3074 7.4500 8.2450 C 0 0 0 0 0 0 \n 7.4124 10.0155 11.3363 S 0 0 0 0 0 0 \n 6.0670 9.4791 11.3045 O 0 0 0 0 0 0 \n 8.1442 10.1102 12.5835 O 0 0 0 0 0 0 \n 7.3954 11.6455 10.6216 C 0 0 0 0 0 0 \n 12.6252 6.9561 12.0110 Cl 0 0 0 0 0 0 \n 10.1060 8.7401 8.0600 H 0 0 0 0 0 0 \n 10.0940 3.6828 12.6996 H 0 0 0 0 0 0 \n 11.2224 4.7320 13.5626 H 0 0 0 0 0 0 \n 11.6242 4.1101 11.9334 H 0 0 0 0 0 0 \n 10.9036 8.8752 10.8860 H 0 0 0 0 0 0 \n 7.1354 6.7970 10.8969 H 0 0 0 0 0 0 \n 8.2105 4.8256 11.8905 H 0 0 0 0 0 0 \n 6.6914 9.1199 8.8547 H 0 0 0 0 0 0 \n 7.9246 7.9291 8.4837 H 0 0 0 0 0 0 \n 9.2174 11.6454 5.8852 H 0 0 0 0 0 0 \n 10.8280 12.7815 4.4586 H 0 0 0 0 0 0 \n 13.1982 12.0534 4.3936 H 0 0 0 0 0 0 \n 13.9469 10.1673 5.7741 H 0 0 0 0 0 0 \n 15.3877 7.3909 8.0871 H 0 0 0 0 0 0 \n 13.8607 6.4974 7.9433 H 0 0 0 0 0 0 \n 14.1223 7.6491 9.3041 H 0 0 0 0 0 0 \n 6.7648 11.6445 9.7331 H 0 0 0 0 0 0 \n 8.4194 11.9464 10.3937 H 0 0 0 0 0 0 \n 6.9707 12.3276 11.3621 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 27 1 0\n 4 5 2 0\n 4 32 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 33 1 0\n 7 34 1 0\n 8 9 1 0\n 8 23 1 0\n 9 10 1 0\n 9 35 1 0\n 9 36 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 28 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 37 1 0\n 15 16 2 0\n 15 38 1 0\n 16 17 1 0\n 16 39 1 0\n 17 18 2 0\n 17 40 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 22 41 1 0\n 22 42 1 0\n 22 43 1 0\n 23 24 2 0\n 23 25 2 0\n 23 26 1 0\n 26 44 1 0\n";
sdf = sdf + " 26 45 1 0\n 26 46 1 0\nM END\n> <title>\n1343194\n> <MMFF energy>\n19.552991\n> <dipole moment>\n6.384311\n> <xLogP>\n4.089000\n> <Point Group>\nC1\n> <Moments of Inertia>\n434.5426948.3 604.7911998.3 936.7624518.3 \n> <thermodynamics dE, dH, S, dG, CP>\n253.8899388.3 254.4823618.3 185.9604038.3 199.0382698.3 99.3627858.3 \n\n$$$$\n841220\n PCMODEL v9.1 1.00000 0.00000\n\n 32 33 0 0 0 0 1 V2000\n 8.0100 10.7403 8.9171 C 0 0 0 0 0 0 \n 8.7544 10.0390 7.8412 C 0 0 0 0 0 0 \n 9.9965 10.3052 7.3068 C 0 0 0 0 0 0 \n 10.2089 9.3184 6.3165 C 0 0 0 0 0 0 \n 9.1582 8.4840 6.2330 N 0 0 0 0 0 0 \n 8.2981 8.9246 7.1802 N 0 0 0 0 0 0 \n 7.0108 8.2636 7.3134 C 0 0 0 0 0 0 \n 6.9919 7.2951 8.4742 C 0 0 0 0 0 0 \n 7.0589 7.6955 9.6417 O 0 0 0 0 0 0 \n 6.8239 5.9501 8.2787 N 0 0 0 0 0 0 \n 6.6911 5.2367 7.0833 C 0 0 0 0 0 0 \n 5.6218 4.3505 6.9569 C 0 0 0 0 0 0 \n 5.4945 3.5939 5.7964 C 0 0 0 0 0 0 \n 6.4256 3.6904 4.7689 C 0 0 0 0 0 0 \n 7.5113 4.5525 4.9082 C 0 0 0 0 0 0 \n 7.6492 5.3179 6.0697 C 0 0 0 0 0 0 \n 4.4580 2.7551 5.6695 F 0 0 0 0 0 0 \n 11.4133 9.1711 5.4415 C 0 0 0 0 0 0 \n 12.5429 8.9886 6.1827 F 0 0 0 0 0 0 \n 11.6292 10.2982 4.7051 F 0 0 0 0 0 0 \n 6.6670 5.4421 9.1429 H 0 0 0 0 0 0 \n 8.4733 11.7077 9.1384 H 0 0 0 0 0 0 \n 8.0164 10.1516 9.8388 H 0 0 0 0 0 0 \n 6.9730 10.9322 8.6266 H 0 0 0 0 0 0 \n 10.6680 11.1059 7.5874 H 0 0 0 0 0 0 \n 6.7561 7.8033 6.3570 H 0 0 0 0 0 0 \n 6.2506 9.0313 7.4921 H 0 0 0 0 0 0 \n 4.8763 4.2437 7.7381 H 0 0 0 0 0 0 \n 6.3063 3.0865 3.8749 H 0 0 0 0 0 0 \n 8.2581 4.6225 4.1208 H 0 0 0 0 0 0 \n 8.5258 5.9519 6.1770 H 0 0 0 0 0 0 \n 11.3190 8.3272 4.7520 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 25 1 0\n 4 5 2 0\n 4 18 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 26 1 0\n 7 27 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 21 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 28 1 0\n 13 14 2 0\n 13 17 1 0\n 14 15 1 0\n 14 29 1 0\n 15 16 2 0\n 15 30 1 0\n 16 31 1 0\n 18 19 1 0\n 18 20 1 0\n 18 32 1 0\nM END\n> <title>\n841220\n> <dipole moment>\n2.873245\n> <xLogP>\n3.319000\n> <Point Group>\nC1\n> <Moments of Inertia>\n155.1799018.3 505.7638248.3 623.7703258.3 \n> <thermodynamics dE, dH, S, dG, CP>\n";
sdf = sdf + "223.7250528.3 224.3174748.3 147.3765728.3 180.3771518.3 68.1213078.3 \n\n$$$$\n832128\n PCMODEL v9.1 1.00000 0.00000\n\n 26 28 0 0 0 0 1 V2000\n 8.4694 5.8535 10.2069 C 0 0 0 0 0 0 \n 7.3684 6.0994 9.3749 C 0 0 0 0 0 0 \n 7.5200 6.6033 8.0700 C 0 0 0 0 0 0 \n 8.8344 6.8517 7.6384 C 0 0 0 0 0 0 \n 9.9336 6.6059 8.4700 C 0 0 0 0 0 0 \n 9.7569 6.1070 9.7534 C 0 0 0 0 0 0 \n 11.5266 6.9241 7.8977 Cl 0 0 0 0 0 0 \n 6.3875 6.8476 7.2238 N 0 0 0 0 0 0 \n 5.0730 6.6230 7.5763 C 0 0 0 0 0 0 \n 4.5562 6.2038 8.5966 O 0 0 0 0 0 0 \n 4.2469 6.9929 6.4340 C 0 0 0 0 0 0 \n 5.0784 7.4319 5.4238 C 0 0 0 0 0 0 \n 6.4497 7.3394 5.9310 C 0 0 0 0 0 0 \n 7.4040 7.6652 5.2480 O 0 0 0 0 0 0 \n 4.5564 7.8476 4.2133 C 0 0 0 0 0 0 \n 3.1644 7.8077 4.0479 C 0 0 0 0 0 0 \n 2.3257 7.3580 5.0844 C 0 0 0 0 0 0 \n 2.8692 6.9426 6.2998 C 0 0 0 0 0 0 \n 5.5254 8.4062 2.9108 Cl 0 0 0 0 0 0 \n 8.3121 5.4626 11.2097 H 0 0 0 0 0 0 \n 6.3923 5.8777 9.7966 H 0 0 0 0 0 0 \n 9.0487 7.2411 6.6486 H 0 0 0 0 0 0 \n 10.6103 5.9156 10.3979 H 0 0 0 0 0 0 \n 2.7183 8.1270 3.1070 H 0 0 0 0 0 0 \n 1.2475 7.3346 4.9345 H 0 0 0 0 0 0 \n 2.2394 6.5917 7.1123 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 20 1 0\n 2 3 1 0\n 2 21 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 22 1 0\n 5 6 2 0\n 5 7 1 0\n 6 23 1 0\n 8 9 1 0\n 8 13 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 2 0\n 11 18 1 0\n 12 13 1 0\n 12 15 1 0\n 13 14 2 0\n 15 16 2 0\n 15 19 1 0\n 16 17 1 0\n 16 24 1 0\n 17 18 2 0\n 17 25 1 0\n 18 26 1 0\nM END\n> <title>\n832128\n> <dipole moment>\n5.705194\n> <xLogP>\n4.752000\n> <Point Group>\nC1h\n> <Moments of Inertia>\n136.1049508.3 466.8708198.3 602.9715588.3 \n> <thermodynamics dE, dH, S, dG, CP>\n145.1952678.3 145.7876898.3 130.2320718.3 106.9589928.3 58.9063578.3 \n\n$$$$\n499865\n PCMODEL v9.1 1.00000 0.00000\n\n 81 85 0 0 0 0 1 V2000\n 11.8804 15.8214 22.4757 C 0 0 0 0 0 0 \n 12.0909 17.3228 22.5901 C 0 0 0 0 0 0 \n 10.9130 18.0389 23.2400 C 0 0 0 0 0 0 \n 11.2098 19.5054 22.9585 C 0 0 0 0 0 0 \n 11.6008 19.5616 21.4590 C 0 0 0 0 0 0 \n 12.2339 18.0221 21.2268 C 0 0 0 0 0 0 \n 13.7854 17.8697 20.6132 C 0 0 0 0 0 0 \n 14.6085 19.2407 19.9217 C 0 0 0 0 0 0 \n 14.6019 20.9108 19.5125 C 0 0 0 0 0 0 \n 13.1346 21.6128 19.7525 C 0 0 0 0 0 0 \n 12.5418 20.8013 21.0064 C 0 0 0 0 0 0 \n 13.6425 19.8036 20.8320 C 0 0 0 0 0 0 \n 14.8118 20.5687 21.5887 C 0 0 0 0 0 0 \n 15.3631 21.3822 20.6904 C 0 0 0 0 0 0 \n 15.1654 20.3854 23.0472 C 0 0 0 0 0 0 \n 15.7729 21.6522 23.6678 C 0 0 0 0 0 0 \n 16.1296 19.2196 23.2721 C 0 0 0 0 0 0 \n 12.7145 19.3968 19.1434 C 0 0 0 0 0 0 \n 11.5073 19.5594 18.9454 O 0 0 0 0 0 0 \n 13.3748 18.9041 18.0391 O 0 0 0 0 0 0 \n";
sdf = sdf + " 12.3654 21.8819 22.0669 C 0 0 0 0 0 0 \n 11.5963 22.8323 21.9305 O 0 0 0 0 0 0 \n 16.0543 18.7474 19.8528 C 0 0 0 0 0 0 \n 16.1110 18.1118 18.5634 O 0 0 0 0 0 0 \n 17.4376 17.6478 18.2523 C 0 0 0 0 0 0 \n 17.4291 17.0746 16.8104 C 0 0 0 0 0 0 \n 18.4820 15.9704 16.5768 C 0 0 0 0 0 0 \n 19.8978 16.2416 16.8649 N 0 0 0 0 0 0 \n 20.1403 16.9089 18.1564 C 0 0 0 0 0 0 \n 19.2425 16.5216 19.3691 C 0 0 0 0 0 0 \n 17.8214 16.6291 19.1677 O 0 0 0 0 0 0 \n 19.5283 15.1072 19.8639 C 0 0 0 0 0 0 \n 20.5938 16.9524 15.7753 C 0 0 0 0 0 0 \n 20.8602 16.0597 14.5635 C 0 0 0 0 0 0 \n 21.6741 16.8068 13.5342 C 0 0 0 0 0 0 \n 21.9098 16.0323 12.4536 F 0 0 0 0 0 0 \n 21.0276 17.9152 13.1124 F 0 0 0 0 0 0 \n 22.8688 17.1906 14.0327 F 0 0 0 0 0 0 \n 16.1442 16.4842 16.5114 O 0 0 0 0 0 0 \n 14.3143 18.6172 18.0096 H 0 0 0 0 0 0 \n 15.7795 16.1830 17.3656 H 0 0 0 0 0 0 \n 11.7520 15.3740 23.4667 H 0 0 0 0 0 0 \n 10.9903 15.5854 21.8829 H 0 0 0 0 0 0 \n 12.7414 15.3434 21.9975 H 0 0 0 0 0 0 \n 12.9878 17.5073 23.1958 H 0 0 0 0 0 0 \n 9.9620 17.7442 22.7805 H 0 0 0 0 0 0 \n 10.8526 17.8375 24.3141 H 0 0 0 0 0 0 \n 12.0319 19.8171 23.6085 H 0 0 0 0 0 0 \n 10.3442 20.1396 23.1754 H 0 0 0 0 0 0 \n 10.6349 19.6281 20.9395 H 0 0 0 0 0 0 \n 11.5659 17.5215 20.5096 H 0 0 0 0 0 0 \n 14.4065 17.4672 21.4244 H 0 0 0 0 0 0 \n 13.7566 17.0761 19.8512 H 0 0 0 0 0 0 \n 15.0573 21.1237 18.5421 H 0 0 0 0 0 0 \n 13.3032 22.6752 19.9860 H 0 0 0 0 0 0 \n 12.5015 21.6383 18.8587 H 0 0 0 0 0 0 \n 16.1645 22.0965 20.7674 H 0 0 0 0 0 0 \n 14.2514 20.1593 23.6040 H 0 0 0 0 0 0 \n 16.7560 21.8810 23.2414 H 0 0 0 0 0 0 \n 15.1268 22.5233 23.5161 H 0 0 0 0 0 0 \n 15.9030 21.5247 24.7483 H 0 0 0 0 0 0 \n 17.0561 19.3469 22.7016 H 0 0 0 0 0 0 \n 16.3991 19.1386 24.3312 H 0 0 0 0 0 0 \n 15.6785 18.2668 22.9872 H 0 0 0 0 0 0 \n 12.9055 21.7711 23.0147 H 0 0 0 0 0 0 \n 16.8082 19.5399 19.8751 H 0 0 0 0 0 0 \n 16.3050 18.0185 20.6282 H 0 0 0 0 0 0 \n 18.1051 18.5136 18.3173 H 0 0 0 0 0 0 \n 17.5549 17.8933 16.0943 H 0 0 0 0 0 0 \n 18.3631 15.6050 15.5496 H 0 0 0 0 0 0 \n 18.1871 15.0878 17.1610 H 0 0 0 0 0 0 \n 21.1841 16.7209 18.4417 H 0 0 0 0 0 0 \n 20.0738 17.9952 18.0155 H 0 0 0 0 0 0 \n 19.4860 17.2136 20.1853 H 0 0 0 0 0 0 \n 19.2545 14.3568 19.1159 H 0 0 0 0 0 0 \n 18.9321 14.8893 20.7567 H 0 0 0 0 0 0 \n 20.5858 14.9803 20.1148 H 0 0 0 0 0 0 \n 20.0341 17.8494 15.4819 H 0 0 0 0 0 0 \n 21.5684 17.2990 16.1445 H 0 0 0 0 0 0 \n 19.9261 15.7331 14.0962 H 0 0 0 0 0 0 \n 21.4049 15.1596 14.8711 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 2 3 1 0\n 2 6 1 0\n 2 45 1 0\n 3 4 1 0\n 3 46 1 0\n 3 47 1 0\n 4 5 1 0\n 4 48 1 0\n 4 49 1 0\n 5 6 1 0\n 5 11 1 0\n 5 50 1 0\n 6 7 1 0\n 6 51 1 0\n 7 8 1 0\n 7 52 1 0\n 7 53 1 0\n 8 9 1 0\n 8 12 1 0\n 8 23 1 0\n 9 10 1 0\n 9 14 1 0\n 9 54 1 0\n 10 11 1 0\n 10 55 1 0\n 10 56 1 0\n 11 12 1 0\n 11 21 1 0\n 12 13 1 0\n 12 18 1 0\n 13 14 2 0\n 13 15 1 0\n 14 57 1 0\n 15 16 1 0\n 15 17 1 0\n";
sdf = sdf + " 15 58 1 0\n 16 59 1 0\n 16 60 1 0\n 16 61 1 0\n 17 62 1 0\n 17 63 1 0\n 17 64 1 0\n 18 19 2 0\n 18 20 1 0\n 20 40 1 0\n 21 22 2 0\n 21 65 1 0\n 23 24 1 0\n 23 66 1 0\n 23 67 1 0\n 24 25 1 0\n 25 26 1 0\n 25 31 1 0\n 25 68 1 0\n 26 27 1 0\n 26 39 1 0\n 26 69 1 0\n 27 28 1 0\n 27 70 1 0\n 27 71 1 0\n 28 29 1 0\n 28 33 1 0\n 29 30 1 0\n 29 72 1 0\n 29 73 1 0\n 30 31 1 0\n 30 32 1 0\n 30 74 1 0\n 32 75 1 0\n 32 76 1 0\n 32 77 1 0\n 33 34 1 0\n 33 78 1 0\n 33 79 1 0\n 34 35 1 0\n 34 80 1 0\n 34 81 1 0\n 35 36 1 0\n 35 37 1 0\n 35 38 1 0\n 39 41 1 0\nM END\n> <title>\n499865\n> <dipole moment>\n11.253047\n> <xLogP>\n5.128001\n> <Point Group>\nC1\n> <Moments of Inertia>\n434.1468208.3 2236.0454108.3 2260.0556648.3 \n> <thermodynamics dE, dH, S, dG, CP>\n1010.0216678.3 1010.6141368.3 230.1986548.3 941.9804088.3 151.3414618.3 \n\n$$$$\n1272065\n PCMODEL v9.1 1.00000 0.00000\n\n 31 32 0 0 0 0 1 V2000\n 11.0764 6.6318 12.6405 C 0 0 0 0 0 0 \n 10.9343 6.9390 11.2369 N 0 0 0 0 0 0 \n 11.5196 6.2862 10.1966 C 0 0 0 0 0 0 \n 11.0960 6.9421 9.0699 C 0 0 0 0 0 0 \n 10.2488 7.9866 9.5082 C 0 0 0 0 0 0 \n 10.1522 7.9701 10.8606 N 0 0 0 0 0 0 \n 9.5308 9.0012 8.7178 C 0 0 0 0 0 0 \n 9.6565 9.1220 7.5019 O 0 0 0 0 0 0 \n 8.7098 9.8005 9.5209 N 0 0 0 0 0 0 \n 8.2354 11.0146 9.0960 N 0 0 0 0 0 0 \n 7.4515 11.0658 8.0572 C 0 0 0 0 0 0 \n 6.7751 9.9696 7.3319 C 0 0 0 0 0 0 \n 6.6472 10.0799 5.9428 C 0 0 0 0 0 0 \n 5.9958 9.0759 5.2208 C 0 0 0 0 0 0 \n 5.4616 7.9716 5.9003 C 0 0 0 0 0 0 \n 5.5667 7.8714 7.2950 C 0 0 0 0 0 0 \n 6.2199 8.8786 8.0104 C 0 0 0 0 0 0 \n 4.7770 6.9141 5.1453 N 0 3 0 0 0 0 \n 4.3567 5.9344 5.7775 O 0 0 0 0 0 0 \n 4.6539 7.0666 3.9217 O 0 5 0 0 0 0 \n 11.5599 6.5079 7.3101 Br 0 0 0 0 0 0 \n 8.9788 9.7625 10.5054 H 0 0 0 0 0 0 \n 11.7317 5.7654 12.7591 H 0 0 0 0 0 0 \n 10.0863 6.4095 13.0461 H 0 0 0 0 0 0 \n 11.5119 7.5008 13.1400 H 0 0 0 0 0 0 \n 12.1712 5.4355 10.3380 H 0 0 0 0 0 0 \n 7.2338 12.0762 7.6686 H 0 0 0 0 0 0 \n 7.0753 10.9289 5.4143 H 0 0 0 0 0 0 \n 5.9205 9.1652 4.1387 H 0 0 0 0 0 0 \n 5.1468 7.0252 7.8350 H 0 0 0 0 0 0 \n 6.2842 8.8107 9.0938 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 23 1 0\n 1 24 1 0\n 1 25 1 0\n";
sdf = sdf + " 2 3 1 0\n 2 6 1 0\n 3 4 2 0\n 3 26 1 0\n 4 5 1 0\n 4 21 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 9 22 1 0\n 10 11 2 0\n 11 12 1 0\n 11 27 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 28 1 0\n 14 15 2 0\n 14 29 1 0\n 15 16 1 0\n 15 18 1 0\n 16 17 2 0\n 16 30 1 0\n 17 31 1 0\n 18 19 2 0\n 18 20 1 0\nM END\n> <title>\n1272065\n> <MMFF94 energy>\n149.082390\n> <dipole moment>\n6.168531\n> <xLogP>\n1.751000\n> <Point Group>\nC1\n> <Moments of Inertia>\n245.7579358.3 615.5874638.3 706.4039928.3 \n> <thermodynamics dE, dH, S, dG, CP>\n298.0910038.3 298.6834118.3 150.0970618.3 253.9319768.3 70.0879218.3 \n\n$$$$\n2103252\n PCMODEL v9.1 1.00000 0.00000\n\n 50 53 0 0 0 0 1 V2000\n 9.5443 10.6526 9.5049 C 0 0 0 0 0 0 \n 9.3189 9.4804 8.5330 C 0 0 0 0 0 0 \n 10.6558 9.1623 7.9323 N 0 0 0 0 0 0 \n 11.4972 10.2863 8.1975 C 0 0 0 0 0 0 \n 12.7473 10.5492 7.6683 C 0 0 0 0 0 0 \n 13.3953 11.7211 8.0638 C 0 0 0 0 0 0 \n 12.7846 12.6036 8.9692 C 0 0 0 0 0 0 \n 11.5130 12.3331 9.4805 C 0 0 0 0 0 0 \n 10.8738 11.1747 9.0700 C 0 0 0 0 0 0 \n 11.2863 7.6103 8.2488 S 0 0 0 0 0 0 \n 12.5844 7.4664 7.6209 O 0 0 0 0 0 0 \n 10.2346 6.6485 7.9777 O 0 0 0 0 0 0 \n 11.5487 7.6156 10.0153 C 0 0 0 0 0 0 \n 10.5997 7.0311 10.8595 C 0 0 0 0 0 0 \n 10.8055 7.0437 12.2409 C 0 0 0 0 0 0 \n 11.9584 7.6299 12.7774 C 0 0 0 0 0 0 \n 12.9187 8.1812 11.9214 C 0 0 0 0 0 0 \n 12.7212 8.1669 10.5394 C 0 0 0 0 0 0 \n 12.1681 7.6103 14.2272 C 0 0 0 0 0 0 \n 12.2166 8.6404 15.0882 C 0 0 0 0 0 0 \n 12.0275 10.0735 14.7545 C 0 0 0 0 0 0 \n 11.7138 10.5369 13.6738 O 0 0 0 0 0 0 \n 12.2607 10.7804 15.8877 O 0 0 0 0 0 0 \n 12.1112 12.1935 15.7442 C 0 0 0 0 0 0 \n 11.9041 12.8315 17.1143 C 0 0 0 0 0 0 \n 12.7760 13.5756 17.5725 O 0 0 0 0 0 0 \n 10.6756 12.5522 17.8552 C 0 0 0 0 0 0 \n 10.3842 12.9593 19.1523 C 0 0 0 0 0 0 \n 9.0914 12.5384 19.5910 C 0 0 0 0 0 0 \n 8.4793 11.8400 18.5953 C 0 0 0 0 0 0 \n 9.3630 11.6648 17.1854 S 0 0 0 0 0 0 \n 6.8195 11.0672 18.5923 Br 0 0 0 0 0 0 \n 9.6024 10.2949 10.5384 H 0 0 0 0 0 0 \n 8.7505 11.3998 9.4171 H 0 0 0 0 0 0 \n 8.8420 8.6331 9.0328 H 0 0 0 0 0 0 \n 8.6539 9.7868 7.7154 H 0 0 0 0 0 0 \n 13.2155 9.8727 6.9606 H 0 0 0 0 0 0 \n 14.3809 11.9522 7.6660 H 0 0 0 0 0 0 \n 13.3085 13.5063 9.2753 H 0 0 0 0 0 0 \n 11.0463 13.0119 10.1871 H 0 0 0 0 0 0 \n 9.7031 6.5669 10.4550 H 0 0 0 0 0 0 \n 10.0598 6.5945 12.8933 H 0 0 0 0 0 0 \n 13.8258 8.6271 12.3228 H 0 0 0 0 0 0 \n 13.4781 8.5935 9.8855 H 0 0 0 0 0 0 \n 12.2976 6.6067 14.6292 H 0 0 0 0 0 0 \n 12.3922 8.4313 16.1394 H 0 0 0 0 0 0 \n 11.2795 12.4755 15.0880 H 0 0 0 0 0 0 \n 13.0366 12.5955 15.3148 H 0 0 0 0 0 0 \n 11.0768 13.5370 19.7558 H 0 0 0 0 0 0 \n 8.6633 12.7460 20.5639 H 0 0 0 0 0 0 \n 1 2 1 0\n";
sdf = sdf + " 1 9 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 2 35 1 0\n 2 36 1 0\n 3 4 1 0\n 3 10 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 37 1 0\n 6 7 2 0\n 6 38 1 0\n 7 8 1 0\n 7 39 1 0\n 8 9 2 0\n 8 40 1 0\n 10 11 2 0\n 10 12 2 0\n 10 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 41 1 0\n 15 16 2 0\n 15 42 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 43 1 0\n 18 44 1 0\n 19 20 2 0\n 19 45 1 0\n 20 21 1 0\n 20 46 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 47 1 0\n 24 48 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 2 0\n 27 31 1 0\n 28 29 1 0\n 28 49 1 0\n 29 30 2 0\n 29 50 1 0\n 30 31 1 0\n 30 32 1 0\nM END\n> <title>\n2103252\n> <dipole moment>\n7.643857\n> <xLogP>\n6.346000\n> <Point Group>\nC1\n> <Moments of Inertia>\n461.9637768.3 2047.0817878.3 2149.9902348.3 \n> <thermodynamics dE, dH, S, dG, CP>\n298.2708748.3 298.8633128.3 203.0112008.3 238.3355268.3 108.7143868.3 \n\n$$$$\n324948\n PCMODEL v9.1 1.00000 0.00000\n\n 43 44 0 0 0 0 1 V2000\n 9.0934 10.1327 2.5177 C 0 0 0 0 0 0 \n 9.7360 9.5358 3.6923 N 0 0 0 0 0 0 \n 10.7667 10.4430 4.2024 C 0 0 0 0 0 0 \n 8.7186 9.2322 4.7164 C 0 0 0 0 0 0 \n 9.2357 8.3661 5.8781 C 0 0 0 0 0 0 \n 8.1321 8.0450 6.7275 O 0 0 0 0 0 0 \n 8.3698 7.0033 8.0105 Si 0 0 0 0 0 0 \n 8.9170 5.3047 7.5115 C 0 0 0 0 0 0 \n 6.7448 6.9379 8.9793 C 0 0 0 0 0 0 \n 6.6975 6.3984 10.2784 C 0 0 0 0 0 0 \n 5.4970 6.3573 10.9920 C 0 0 0 0 0 0 \n 4.3262 6.8486 10.4203 C 0 0 0 0 0 0 \n 4.3526 7.3819 9.1342 C 0 0 0 0 0 0 \n 5.5511 7.4268 8.4177 C 0 0 0 0 0 0 \n 9.5636 7.8688 9.2010 C 0 0 0 0 0 0 \n 10.7917 7.2821 9.5627 C 0 0 0 0 0 0 \n 11.6589 7.9348 10.4428 C 0 0 0 0 0 0 \n 11.3072 9.1730 10.9646 C 0 0 0 0 0 0 \n 10.1051 9.7761 10.6229 C 0 0 0 0 0 0 \n 9.2357 9.1293 9.7424 C 0 0 0 0 0 0 \n 12.1412 9.7935 11.8096 F 0 0 0 0 0 0 \n 9.8310 10.3261 1.7308 H 0 0 0 0 0 0 \n 8.5877 11.0753 2.7569 H 0 0 0 0 0 0 \n 8.3565 9.4438 2.0897 H 0 0 0 0 0 0 \n 11.4960 10.6749 3.4175 H 0 0 0 0 0 0 \n 10.3444 11.3864 4.5667 H 0 0 0 0 0 0 \n 11.3359 9.9795 5.0141 H 0 0 0 0 0 0 \n 7.8919 8.6773 4.2517 H 0 0 0 0 0 0 \n 8.2679 10.1510 5.1156 H 0 0 0 0 0 0 \n";
sdf = sdf + " 9.6850 7.4494 5.4747 H 0 0 0 0 0 0 \n 9.9908 8.9150 6.4522 H 0 0 0 0 0 0 \n 8.1857 4.8396 6.8430 H 0 0 0 0 0 0 \n 9.8756 5.3335 6.9841 H 0 0 0 0 0 0 \n 9.0342 4.6517 8.3818 H 0 0 0 0 0 0 \n 7.5962 6.0122 10.7571 H 0 0 0 0 0 0 \n 5.4784 5.9443 11.9972 H 0 0 0 0 0 0 \n 3.3940 6.8177 10.9776 H 0 0 0 0 0 0 \n 3.4399 7.7667 8.6868 H 0 0 0 0 0 0 \n 5.5416 7.8532 7.4152 H 0 0 0 0 0 0 \n 11.0928 6.3128 9.1692 H 0 0 0 0 0 0 \n 12.6051 7.4844 10.7250 H 0 0 0 0 0 0 \n 9.8482 10.7430 11.0434 H 0 0 0 0 0 0 \n 8.2940 9.6157 9.4874 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 2 3 1 0\n 2 4 1 0\n 3 25 1 0\n 3 26 1 0\n 3 27 1 0\n 4 5 1 0\n 4 28 1 0\n 4 29 1 0\n 5 6 1 0\n 5 30 1 0\n 5 31 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 1 0\n 7 15 1 0\n 8 32 1 0\n 8 33 1 0\n 8 34 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 35 1 0\n 11 12 2 0\n 11 36 1 0\n 12 13 1 0\n 12 37 1 0\n 13 14 2 0\n 13 38 1 0\n 14 39 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 40 1 0\n 17 18 2 0\n 17 41 1 0\n 18 19 1 0\n 18 21 1 0\n 19 20 2 0\n 19 42 1 0\n 20 43 1 0\nM END\n> <title>\n324948\n> <dipole moment>\n1.284894\n> <xLogP>\n4.199000\n> <Point Group>\nC1\n> <Moments of Inertia>\n322.9852608.3 432.1337598.3 652.1926278.3 \n> <thermodynamics dE, dH, S, dG, CP>\n305.8945318.3 306.4869698.3 161.7551128.3 258.2596748.3 84.3965308.3 \n\n$$$$\n571611\n PCMODEL v9.1 1.00000 0.00000\n\n 34 36 0 0 0 0 1 V2000\n 10.3074 3.9159 5.2149 C 0 0 0 0 0 0 \n 9.2634 4.1132 6.1604 O 0 0 0 0 0 0 \n 9.2047 5.3276 6.7814 C 0 0 0 0 0 0 \n 8.1164 5.5392 7.6250 C 0 0 0 0 0 0 \n 7.9496 6.7292 8.3189 C 0 0 0 0 0 0 \n 8.8633 7.7593 8.1972 C 0 0 0 0 0 0 \n 9.9494 7.5732 7.3396 C 0 0 0 0 0 0 \n 10.1355 6.3616 6.6488 C 0 0 0 0 0 0 \n 10.9700 8.6219 7.1759 C 0 0 0 0 0 0 \n 10.8222 9.9123 7.0770 N 0 0 0 0 0 0 \n 9.5703 10.4413 6.8947 N 0 0 0 0 0 0 \n 8.7977 10.0933 5.7841 C 0 0 0 0 0 0 \n 9.0637 9.2021 4.9824 O 0 0 0 0 0 0 \n 7.5745 10.9043 5.5762 C 0 0 0 0 0 0 \n 6.9057 11.5229 6.6249 C 0 0 0 0 0 0 \n 5.7862 12.2710 6.4704 N 0 0 0 0 0 0 \n 5.3001 12.3865 5.2143 C 0 0 0 0 0 0 \n 5.8816 11.7897 4.1068 C 0 0 0 0 0 0 \n 7.0366 11.0335 4.2938 C 0 0 0 0 0 0 \n 6.4982 6.6725 9.2902 S 0 0 0 0 0 0 \n 6.1739 5.0408 8.7055 C 0 0 0 0 0 0 \n 5.1953 4.3968 9.0550 O 0 0 0 0 0 0 \n 7.1348 4.5636 7.8203 O 0 0 0 0 0 0 \n";
sdf = sdf + " 9.5291 11.4210 7.1663 H 0 0 0 0 0 0 \n 10.1783 2.9217 4.7766 H 0 0 0 0 0 0 \n 10.2504 4.6484 4.4030 H 0 0 0 0 0 0 \n 11.2874 3.9409 5.7026 H 0 0 0 0 0 0 \n 8.7419 8.6797 8.7585 H 0 0 0 0 0 0 \n 10.9986 6.2638 5.9975 H 0 0 0 0 0 0 \n 12.0111 8.2543 7.1589 H 0 0 0 0 0 0 \n 7.2342 11.4300 7.6559 H 0 0 0 0 0 0 \n 4.3989 12.9864 5.1186 H 0 0 0 0 0 0 \n 5.4450 11.9079 3.1209 H 0 0 0 0 0 0 \n 7.5138 10.5487 3.4448 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 23 1 0\n 5 6 2 0\n 5 20 1 0\n 6 7 1 0\n 6 28 1 0\n 7 8 2 0\n 7 9 1 0\n 8 29 1 0\n 9 10 2 0\n 9 30 1 0\n 10 11 1 0\n 11 12 1 0\n 11 24 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 31 1 0\n 16 17 2 0\n 17 18 1 0\n 17 32 1 0\n 18 19 2 0\n 18 33 1 0\n 19 34 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\nM END\n> <title>\n571611\n> <dipole moment>\n4.973542\n> <xLogP>\n5.446000\n> <Point Group>\nC1\n> <Moments of Inertia>\n256.0367138.3 542.9234628.3 657.8152478.3 \n> <thermodynamics dE, dH, S, dG, CP>\n269.2353828.3 269.8277898.3 149.4722298.3 225.2626658.3 75.8017738.3 \n\n$$$$\n1702241\n PCMODEL v9.1 1.00000 0.00000\n\n 56 58 0 0 0 0 1 V2000\n 8.0726 12.0515 8.1340 C 0 0 0 0 0 0 \n 9.1502 12.9114 8.7252 C 0 0 0 0 0 0 \n 9.9914 13.6625 7.8952 C 0 0 0 0 0 0 \n 10.9817 14.4798 8.4446 C 0 0 0 0 0 0 \n 11.1442 14.5419 9.8278 C 0 0 0 0 0 0 \n 10.2792 13.8375 10.6647 C 0 0 0 0 0 0 \n 9.2882 13.0215 10.1141 C 0 0 0 0 0 0 \n 12.1297 15.3830 10.3532 N 0 0 0 0 0 0 \n 13.2485 15.0170 11.0626 C 0 0 0 0 0 0 \n 14.0619 15.9034 11.3429 O 0 0 0 0 0 0 \n 13.4421 13.5493 11.4992 C 0 0 0 0 0 0 \n 14.7172 13.4123 12.3303 C 0 0 0 0 0 0 \n 13.5800 12.7412 10.3276 O 0 0 0 0 0 0 \n 12.9619 11.5228 10.3078 C 0 0 0 0 0 0 \n 12.6164 10.7646 11.4263 C 0 0 0 0 0 0 \n 11.9739 9.5300 11.2698 C 0 0 0 0 0 0 \n 11.6745 9.0489 9.9913 C 0 0 0 0 0 0 \n 12.0568 9.7895 8.8703 C 0 0 0 0 0 0 \n 12.6997 11.0188 9.0318 C 0 0 0 0 0 0 \n 10.9871 7.7519 9.7828 C 0 0 0 0 0 0 \n 11.1835 7.1105 8.7568 O 0 0 0 0 0 0 \n 10.1200 7.3482 10.7775 N 0 0 0 0 0 0 \n 9.3505 6.1233 10.6552 C 0 0 0 0 0 0 \n 10.1896 4.8797 10.9567 C 0 0 0 0 0 0 \n 9.3619 3.6212 10.8801 C 0 0 0 0 0 0 \n 9.1650 2.9821 9.6486 C 0 0 0 0 0 0 \n 8.3823 1.8298 9.5679 C 0 0 0 0 0 0 \n 7.7867 1.3086 10.7149 C 0 0 0 0 0 0 \n 7.9730 1.9394 11.9438 C 0 0 0 0 0 0 \n 8.7557 3.0923 12.0272 C 0 0 0 0 0 0 \n 12.2140 16.3097 9.9519 H 0 0 0 0 0 0 \n 9.8661 7.9947 11.5109 H 0 0 0 0 0 0 \n 7.8610 11.1924 8.7792 H 0 0 0 0 0 0 \n 8.3782 11.6576 7.1591 H 0 0 0 0 0 0 \n";
sdf = sdf + " 7.1553 12.6349 8.0087 H 0 0 0 0 0 0 \n 9.8836 13.6114 6.8140 H 0 0 0 0 0 0 \n 11.6335 15.0444 7.7835 H 0 0 0 0 0 0 \n 10.3529 13.9267 11.7441 H 0 0 0 0 0 0 \n 8.6211 12.4739 10.7758 H 0 0 0 0 0 0 \n 12.5772 13.2815 12.1152 H 0 0 0 0 0 0 \n 15.5995 13.6960 11.7448 H 0 0 0 0 0 0 \n 14.6791 14.0450 13.2229 H 0 0 0 0 0 0 \n 14.8736 12.3767 12.6474 H 0 0 0 0 0 0 \n 12.8523 11.0935 12.4327 H 0 0 0 0 0 0 \n 11.7466 8.9449 12.1561 H 0 0 0 0 0 0 \n 11.8522 9.4168 7.8688 H 0 0 0 0 0 0 \n 12.9836 11.5957 8.1548 H 0 0 0 0 0 0 \n 8.9314 6.0746 9.6431 H 0 0 0 0 0 0 \n 8.5131 6.2021 11.3579 H 0 0 0 0 0 0 \n 11.0338 4.8026 10.2600 H 0 0 0 0 0 0 \n 10.6413 4.9655 11.9536 H 0 0 0 0 0 0 \n 9.6233 3.3805 8.7449 H 0 0 0 0 0 0 \n 8.2384 1.3390 8.6089 H 0 0 0 0 0 0 \n 7.1782 0.4104 10.6508 H 0 0 0 0 0 0 \n 7.5090 1.5320 12.8381 H 0 0 0 0 0 0 \n 8.8908 3.5728 12.9933 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 36 1 0\n 4 5 2 0\n 4 37 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 38 1 0\n 7 39 1 0\n 8 9 1 0\n 8 31 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 13 1 0\n 11 40 1 0\n 12 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 14 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 44 1 0\n 16 17 2 0\n 16 45 1 0\n 17 18 1 0\n 17 20 1 0\n 18 19 2 0\n 18 46 1 0\n 19 47 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 22 32 1 0\n 23 24 1 0\n 23 48 1 0\n 23 49 1 0\n 24 25 1 0\n 24 50 1 0\n 24 51 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 52 1 0\n 27 28 2 0\n 27 53 1 0\n 28 29 1 0\n 28 54 1 0\n 29 30 2 0\n 29 55 1 0\n 30 56 1 0\nM END\n> <title>\n1702241\n> <dipole moment>\n5.957572\n> <xLogP>\n7.650001\n> <Point Group>\nC1\n> <Moments of Inertia>\n238.4820868.3 1560.0214848.3 1678.4329838.3 \n> <thermodynamics dE, dH, S, dG, CP>\n377.4516308.3 378.0440378.3 195.0154578.3 319.9001778.3 108.4474648.3 \n\n$$$$\n2322779\n PCMODEL v9.1 1.00000 0.00000\n\n 46 49 0 0 0 0 1 V2000\n 13.8567 9.6851 11.9129 C 0 0 0 0 0 0 \n";
sdf = sdf + " 14.9509 9.4526 11.0787 C 0 0 0 0 0 0 \n 15.4473 8.1571 10.9201 C 0 0 0 0 0 0 \n 14.8348 7.0946 11.5835 C 0 0 0 0 0 0 \n 13.7620 7.3304 12.4425 C 0 0 0 0 0 0 \n 13.2652 8.6247 12.5992 C 0 0 0 0 0 0 \n 15.2869 5.8071 11.4910 O 0 0 0 0 0 0 \n 15.2902 5.2799 10.1533 C 0 0 0 0 0 0 \n 13.9227 4.7028 9.7862 C 0 0 0 0 0 0 \n 13.0280 5.7826 9.4734 O 0 0 0 0 0 0 \n 11.7304 5.4232 9.3367 C 0 0 0 0 0 0 \n 11.2973 4.2828 9.3780 O 0 0 0 0 0 0 \n 10.8779 6.6245 9.1256 C 0 0 0 0 0 0 \n 9.5084 6.4385 8.9145 C 0 0 0 0 0 0 \n 8.6643 7.5392 8.7187 C 0 0 0 0 0 0 \n 9.1679 8.8480 8.7320 C 0 0 0 0 0 0 \n 10.5425 9.0233 8.9480 C 0 0 0 0 0 0 \n 11.3908 7.9252 9.1421 C 0 0 0 0 0 0 \n 8.3121 9.9620 8.5317 N 0 0 0 0 0 0 \n 8.7051 11.1607 7.9752 C 0 0 0 0 0 0 \n 9.7811 11.5341 7.5432 O 0 0 0 0 0 0 \n 7.5245 12.0193 7.9495 C 0 0 0 0 0 0 \n 7.3713 13.3140 7.4909 C 0 0 0 0 0 0 \n 6.0980 13.8817 7.5932 C 0 0 0 0 0 0 \n 5.0253 13.1514 8.1439 C 0 0 0 0 0 0 \n 5.2088 11.8420 8.6004 C 0 0 0 0 0 0 \n 6.4727 11.3041 8.4874 C 0 0 0 0 0 0 \n 6.9737 9.9914 8.8631 C 0 0 0 0 0 0 \n 6.2552 9.1551 9.3835 O 0 0 0 0 0 0 \n 13.4732 10.6945 12.0381 H 0 0 0 0 0 0 \n 15.4242 10.2824 10.5602 H 0 0 0 0 0 0 \n 16.3189 7.9929 10.2945 H 0 0 0 0 0 0 \n 13.3070 6.5039 12.9813 H 0 0 0 0 0 0 \n 12.4214 8.8052 13.2598 H 0 0 0 0 0 0 \n 15.6227 6.0171 9.4143 H 0 0 0 0 0 0 \n 16.0247 4.4671 10.1544 H 0 0 0 0 0 0 \n 13.5239 4.1206 10.6250 H 0 0 0 0 0 0 \n 14.0185 4.0690 8.8981 H 0 0 0 0 0 0 \n 9.0858 5.4351 8.9016 H 0 0 0 0 0 0 \n 7.6079 7.3433 8.5474 H 0 0 0 0 0 0 \n 10.9856 10.0163 8.9828 H 0 0 0 0 0 0 \n 12.4493 8.1083 9.3127 H 0 0 0 0 0 0 \n 8.2064 13.8631 7.0676 H 0 0 0 0 0 0 \n 5.9305 14.8989 7.2430 H 0 0 0 0 0 0 \n 4.0418 13.6137 8.2131 H 0 0 0 0 0 0 \n 4.3902 11.2700 9.0262 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 3 4 2 0\n 3 32 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 33 1 0\n 6 34 1 0\n 7 8 1 0\n 8 9 1 0\n 8 35 1 0\n 8 36 1 0\n 9 10 1 0\n 9 37 1 0\n 9 38 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 39 1 0\n 15 16 2 0\n 15 40 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 41 1 0\n 18 42 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 43 1 0\n 24 25 2 0\n 24 44 1 0\n 25 26 1 0\n 25 45 1 0\n 26 27 2 0\n 26 46 1 0\n 27 28 1 0\n 28 29 2 0\nM END\n> <title>\n2322779\n> <dipole moment>\n5.971873\n> <xLogP>\n";
sdf = sdf + "5.829999\n> <Point Group>\nC1\n> <Moments of Inertia>\n234.7748878.3 1131.5646978.3 1270.3435068.3 \n> <thermodynamics dE, dH, S, dG, CP>\n318.5449528.3 319.1373908.3 172.3457798.3 267.7525028.3 93.1571818.3 \n\n$$$$\n561779\n PCMODEL v9.1 1.00000 0.00000\n\n 43 46 0 0 0 0 1 V2000\n 13.5499 12.9562 9.4964 C 0 0 0 0 0 0 \n 12.2521 13.4632 9.4218 C 0 0 0 0 0 0 \n 11.2411 12.9178 10.2155 C 0 0 0 0 0 0 \n 11.5312 11.8532 11.0722 C 0 0 0 0 0 0 \n 12.8369 11.3633 11.1678 C 0 0 0 0 0 0 \n 13.8440 11.9113 10.3724 C 0 0 0 0 0 0 \n 10.5031 11.2709 11.9324 C 0 0 0 0 0 0 \n 10.6730 11.0703 13.2068 N 0 0 0 0 0 0 \n 9.4769 10.5433 13.6893 N 0 0 0 0 0 0 \n 8.4885 10.3906 12.7154 C 0 0 0 0 0 0 \n 7.3384 9.9954 12.8020 O 0 0 0 0 0 0 \n 9.1682 10.8322 11.4745 C 0 0 0 0 0 0 \n 8.7041 10.7943 10.2164 C 0 0 0 0 0 0 \n 7.3904 10.3436 9.7313 C 0 0 0 0 0 0 \n 6.9453 9.0314 9.9282 C 0 0 0 0 0 0 \n 5.7028 8.6245 9.4335 C 0 0 0 0 0 0 \n 4.9086 9.5278 8.7308 C 0 0 0 0 0 0 \n 5.3462 10.8326 8.5147 C 0 0 0 0 0 0 \n 6.5881 11.2380 9.0111 C 0 0 0 0 0 0 \n 3.2277 8.9794 8.0628 Br 0 0 0 0 0 0 \n 9.3826 10.2598 15.0760 C 0 0 0 0 0 0 \n 10.4589 10.5600 15.9311 C 0 0 0 0 0 0 \n 10.3993 10.2880 17.3033 C 0 0 0 0 0 0 \n 9.2483 9.7033 17.8381 C 0 0 0 0 0 0 \n 8.1652 9.3948 17.0096 C 0 0 0 0 0 0 \n 8.2381 9.6746 15.6381 C 0 0 0 0 0 0 \n 9.1766 9.4100 19.2745 N 0 3 0 0 0 0 \n 10.1493 9.7230 19.9762 O 0 0 0 0 0 0 \n 8.1485 8.8657 19.7017 O 0 5 0 0 0 0 \n 14.3372 13.3849 8.8802 H 0 0 0 0 0 0 \n 12.0326 14.2920 8.7526 H 0 0 0 0 0 0 \n 10.2440 13.3478 10.1701 H 0 0 0 0 0 0 \n 13.0755 10.5565 11.8575 H 0 0 0 0 0 0 \n 14.8597 11.5287 10.4403 H 0 0 0 0 0 0 \n 9.3417 11.1262 9.4016 H 0 0 0 0 0 0 \n 7.5519 8.3162 10.4790 H 0 0 0 0 0 0 \n 5.3649 7.6065 9.6077 H 0 0 0 0 0 0 \n 4.7299 11.5404 7.9667 H 0 0 0 0 0 0 \n 6.9163 12.2602 8.8377 H 0 0 0 0 0 0 \n 11.3643 11.0166 15.5352 H 0 0 0 0 0 0 \n 11.2540 10.5376 17.9285 H 0 0 0 0 0 0 \n 7.2597 8.9388 17.4058 H 0 0 0 0 0 0 \n 7.3758 9.4164 15.0286 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 3 4 2 0\n 3 32 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 33 1 0\n 6 34 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 1 0\n 9 21 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 35 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 36 1 0\n 16 17 2 0\n 16 37 1 0\n 17 18 1 0\n 17 20 1 0\n 18 19 2 0\n 18 38 1 0\n 19 39 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 40 1 0\n 23 24 2 0\n 23 41 1 0\n 24 25 1 0\n 24 27 1 0\n 25 26 2 0\n 25 42 1 0\n 26 43 1 0\n";
sdf = sdf + " 27 28 2 0\n 27 29 1 0\nM END\n> <title>\n561779\n> <MMFF94 energy>\n147.935701\n> <dipole moment>\n8.996750\n> <xLogP>\n3.724000\n> <Point Group>\nC1\n> <Moments of Inertia>\n611.1667488.3 1329.0528568.3 1902.5865488.3 \n> <thermodynamics dE, dH, S, dG, CP>\n359.6533208.3 360.2457588.3 173.2975778.3 308.5770878.3 91.4603508.3 \n\n$$$$\n902251\n PCMODEL v9.1 1.00000 0.00000\n\n 31 32 0 0 0 0 1 V2000\n 11.4189 8.2593 9.9594 C 0 0 0 0 0 0 \n 10.2284 8.2869 10.5717 C 0 0 0 0 0 0 \n 9.0704 7.5066 10.0779 C 0 0 0 0 0 0 \n 7.9968 7.5411 10.6639 O 0 0 0 0 0 0 \n 9.2913 6.6927 8.8475 C 0 0 0 0 0 0 \n 10.4950 6.6689 8.2488 C 0 0 0 0 0 0 \n 11.6515 7.4448 8.7493 C 0 0 0 0 0 0 \n 12.7395 7.4125 8.1940 O 0 0 0 0 0 0 \n 8.1209 5.8899 8.3431 C 0 0 0 0 0 0 \n 7.1030 6.7591 7.5978 C 0 0 0 0 0 0 \n 5.9377 5.9141 7.0719 C 0 0 0 0 0 0 \n 4.9399 6.7384 6.3014 C 0 0 0 0 0 0 \n 3.7431 7.0856 6.8077 C 0 0 0 0 0 0 \n 2.7585 7.8859 6.0461 C 0 0 0 0 0 0 \n 1.6734 8.1912 6.5169 O 0 0 0 0 0 0 \n 3.1574 8.2952 4.6859 C 0 0 0 0 0 0 \n 4.3402 7.9489 4.1645 C 0 0 0 0 0 0 \n 5.3250 7.1358 4.9143 C 0 0 0 0 0 0 \n 6.3911 6.8172 4.4058 O 0 0 0 0 0 0 \n 12.2659 8.8291 10.3227 H 0 0 0 0 0 0 \n 10.0572 8.8818 11.4611 H 0 0 0 0 0 0 \n 10.6853 6.0805 7.3576 H 0 0 0 0 0 0 \n 8.4759 5.0985 7.6701 H 0 0 0 0 0 0 \n 7.6377 5.3731 9.1818 H 0 0 0 0 0 0 \n 7.6040 7.2732 6.7681 H 0 0 0 0 0 0 \n 6.7136 7.5408 8.2623 H 0 0 0 0 0 0 \n 6.3131 5.1040 6.4342 H 0 0 0 0 0 0 \n 5.4424 5.4221 7.9192 H 0 0 0 0 0 0 \n 3.4337 6.8020 7.8078 H 0 0 0 0 0 0 \n 2.4382 8.8885 4.1337 H 0 0 0 0 0 0 \n 4.6328 8.2465 3.1644 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 7 1 0\n 1 20 1 0\n 2 3 1 0\n 2 21 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 5 9 1 0\n 6 7 1 0\n 6 22 1 0\n 7 8 2 0\n 9 10 1 0\n 9 23 1 0\n 9 24 1 0\n 10 11 1 0\n 10 25 1 0\n 10 26 1 0\n 11 12 1 0\n 11 27 1 0\n 11 28 1 0\n 12 13 2 0\n 12 18 1 0\n 13 14 1 0\n 13 29 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 2 0\n 16 30 1 0\n 17 18 1 0\n 17 31 1 0\n 18 19 2 0\nM END\n> <title>\n902251\n> <dipole moment>\n0.203840\n> <xLogP>\n3.648000\n> <Point Group>\nC1\n> <Moments of Inertia>\n102.2990578.3 572.6804208.3 626.6997688.3 \n> <thermodynamics dE, dH, S, dG, CP>\n150.4705208.3 151.0629438.3 133.4316108.3 111.2803128.3 62.8719648.3 \n\n";
sdf = sdf + "$$$$\n747502\n PCMODEL v9.1 1.00000 0.00000\n\n 33 35 0 0 0 0 1 V2000\n 8.4707 4.4674 11.7359 C 0 0 0 0 0 0 \n 9.8771 5.0611 11.5348 C 0 0 0 0 0 0 \n 10.1721 5.3709 10.0549 C 0 0 0 0 0 0 \n 8.9912 6.0237 9.4244 C 0 0 0 0 0 0 \n 7.7141 6.0381 9.9481 C 0 0 0 0 0 0 \n 7.3661 5.4296 11.2630 C 0 0 0 0 0 0 \n 6.7695 6.6824 9.1811 N 0 0 0 0 0 0 \n 7.3386 7.1335 8.0914 C 0 0 0 0 0 0 \n 9.0174 6.8259 7.9236 S 0 0 0 0 0 0 \n 6.8006 7.8206 7.0433 N 0 0 0 0 0 0 \n 5.4765 8.1707 6.9652 C 0 0 0 0 0 0 \n 4.6139 7.9369 7.8059 O 0 0 0 0 0 0 \n 5.0754 8.9091 5.7179 C 0 0 0 0 0 0 \n 3.7240 9.2782 5.5993 C 0 0 0 0 0 0 \n 3.2609 9.9625 4.4733 C 0 0 0 0 0 0 \n 4.1429 10.2892 3.4475 C 0 0 0 0 0 0 \n 5.4880 9.9335 3.5446 C 0 0 0 0 0 0 \n 5.9522 9.2476 4.6728 C 0 0 0 0 0 0 \n 7.2827 8.9143 4.7312 O 0 0 0 0 0 0 \n 7.4241 8.0719 6.2864 H 0 0 0 0 0 0 \n 7.7189 9.2353 3.9209 H 0 0 0 0 0 0 \n 8.3141 4.2241 12.7928 H 0 0 0 0 0 0 \n 8.3997 3.5257 11.1763 H 0 0 0 0 0 0 \n 9.9600 5.9834 12.1245 H 0 0 0 0 0 0 \n 10.6340 4.3678 11.9187 H 0 0 0 0 0 0 \n 10.3868 4.4346 9.5258 H 0 0 0 0 0 0 \n 11.0621 6.0058 9.9835 H 0 0 0 0 0 0 \n 6.4127 4.8946 11.1955 H 0 0 0 0 0 0 \n 7.2434 6.2333 11.9988 H 0 0 0 0 0 0 \n 3.0189 9.0301 6.3920 H 0 0 0 0 0 0 \n 2.2111 10.2370 4.4017 H 0 0 0 0 0 0 \n 3.7808 10.8215 2.5710 H 0 0 0 0 0 0 \n 6.1563 10.1992 2.7303 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 22 1 0\n 1 23 1 0\n 2 3 1 0\n 2 24 1 0\n 2 25 1 0\n 3 4 1 0\n 3 26 1 0\n 3 27 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 7 1 0\n 6 28 1 0\n 6 29 1 0\n 7 8 2 0\n 8 9 1 0\n 8 10 1 0\n 10 11 1 0\n 10 20 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 30 1 0\n 15 16 2 0\n 15 31 1 0\n 16 17 1 0\n 16 32 1 0\n 17 18 2 0\n 17 33 1 0\n 18 19 1 0\n 19 21 1 0\nM END\n> <title>\n747502\n> <dipole moment>\n7.290279\n> <xLogP>\n5.247001\n> <Point Group>\nC1\n> <Moments of Inertia>\n72.7578128.3 559.1175548.3 628.4719858.3 \n> <thermodynamics dE, dH, S, dG, CP>\n174.0688028.3 174.6612248.3 131.2803808.3 135.5199898.3 65.4800198.3 \n\n$$$$\n92390\n PCMODEL v9.1 1.00000 0.00000\n\n 32 32 0 0 0 0 1 V2000\n 4.8586 8.5024 9.9371 C 0 0 0 0 0 0 \n 5.3378 8.0478 8.7305 C 0 0 0 0 0 0 \n 6.6484 7.6977 8.9559 N 0 0 0 0 0 0 \n 6.8787 7.9184 10.2942 C 0 0 0 0 0 0 \n 5.8253 8.4299 10.9022 N 0 0 0 0 0 0 \n 8.1179 7.6456 10.9773 N 0 3 0 0 0 0 \n 8.9464 6.9346 10.3905 O 0 0 0 0 0 0 \n 8.2801 8.1545 12.0929 O 0 5 0 0 0 0 \n";
sdf = sdf + " 7.5990 7.2124 7.9641 C 0 0 0 0 0 0 \n 7.1471 7.3740 6.5261 C 0 0 0 0 0 0 \n 6.5398 6.4538 5.9672 O 0 0 0 0 0 0 \n 7.4066 8.5686 5.8637 N 0 0 0 0 0 0 \n 8.0133 9.7657 6.4703 C 0 0 0 0 0 0 \n 9.5318 9.8307 6.2635 C 0 0 0 0 0 0 \n 9.8373 10.1222 4.9043 O 0 0 0 0 0 0 \n 6.9613 8.6895 4.4673 C 0 0 0 0 0 0 \n 5.4851 9.0980 4.3568 C 0 0 0 0 0 0 \n 4.6015 8.1563 4.9624 O 0 0 0 0 0 0 \n 10.8073 10.1292 4.8217 H 0 0 0 0 0 0 \n 5.0846 7.3086 5.0599 H 0 0 0 0 0 0 \n 3.8653 8.8754 10.1570 H 0 0 0 0 0 0 \n 4.8545 7.9583 7.7648 H 0 0 0 0 0 0 \n 7.7470 6.1440 8.1588 H 0 0 0 0 0 0 \n 8.5528 7.7246 8.1085 H 0 0 0 0 0 0 \n 7.5292 10.6472 6.0346 H 0 0 0 0 0 0 \n 7.7988 9.7747 7.5417 H 0 0 0 0 0 0 \n 10.0100 8.8838 6.5323 H 0 0 0 0 0 0 \n 9.9538 10.6305 6.8799 H 0 0 0 0 0 0 \n 7.5896 9.4161 3.9440 H 0 0 0 0 0 0 \n 7.1040 7.7199 3.9757 H 0 0 0 0 0 0 \n 5.2050 9.1862 3.3026 H 0 0 0 0 0 0 \n 5.3144 10.0667 4.8366 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 5 1 0\n 1 21 1 0\n 2 3 1 0\n 2 22 1 0\n 3 4 1 0\n 3 9 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 8 1 0\n 9 10 1 0\n 9 23 1 0\n 9 24 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 16 1 0\n 13 14 1 0\n 13 25 1 0\n 13 26 1 0\n 14 15 1 0\n 14 27 1 0\n 14 28 1 0\n 15 19 1 0\n 16 17 1 0\n 16 29 1 0\n 16 30 1 0\n 17 18 1 0\n 17 31 1 0\n 17 32 1 0\n 18 20 1 0\nM END\n> <title>\n92390\n> <MMFF94 energy>\n83.149572\n> <dipole moment>\n6.291757\n> <xLogP>\n0.055000\n> <Point Group>\nC1\n> <Moments of Inertia>\n139.5655988.3 311.8389898.3 386.3246468.3 \n> <thermodynamics dE, dH, S, dG, CP>\n250.9652258.3 251.5576488.3 141.4759528.3 209.3765878.3 66.1033788.3 \n\n$$$$\n881591\n PCMODEL v9.1 1.00000 0.00000\n\n 33 34 0 0 0 0 1 V2000\n 13.6117 6.1582 9.7752 C 0 0 0 0 0 0 \n 12.1254 6.3236 9.9260 C 0 0 0 0 0 0 \n 11.3323 6.8782 8.9104 C 0 0 0 0 0 0 \n 9.9514 7.0266 9.0793 C 0 0 0 0 0 0 \n 9.3456 6.6338 10.2730 C 0 0 0 0 0 0 \n 10.1194 6.0510 11.2768 C 0 0 0 0 0 0 \n 11.4994 5.9054 11.1090 C 0 0 0 0 0 0 \n 7.9596 6.7370 10.4865 N 0 0 0 0 0 0 \n 7.0867 7.7332 10.1180 C 0 0 0 0 0 0 \n 5.4592 7.4609 10.3897 S 0 0 0 0 0 0 \n 7.6620 8.8775 9.5923 N 0 0 0 0 0 0 \n 7.0220 10.0579 9.2473 C 0 0 0 0 0 0 \n 7.3217 11.1103 9.8045 O 0 0 0 0 0 0 \n 6.0071 10.0353 8.1602 C 0 0 0 0 0 0 \n 6.0309 9.0616 7.1548 C 0 0 0 0 0 0 \n 5.0735 9.0981 6.1425 C 0 0 0 0 0 0 \n 4.1028 10.0992 6.1145 C 0 0 0 0 0 0 \n 4.0890 11.0805 7.1057 C 0 0 0 0 0 0 \n 5.0430 11.0522 8.1243 C 0 0 0 0 0 0 \n 5.0955 7.8982 4.9087 Cl 0 0 0 0 0 0 \n 12.0183 7.3923 7.4100 Cl 0 0 0 0 0 0 \n 7.5255 5.9842 11.0143 H 0 0 0 0 0 0 \n 8.4895 9.1090 10.1299 H 0 0 0 0 0 0 \n";
sdf = sdf + " 14.0601 5.7231 10.6749 H 0 0 0 0 0 0 \n 14.0889 7.1295 9.6102 H 0 0 0 0 0 0 \n 13.8389 5.4896 8.9387 H 0 0 0 0 0 0 \n 9.3592 7.4219 8.2591 H 0 0 0 0 0 0 \n 9.6645 5.7194 12.2076 H 0 0 0 0 0 0 \n 12.0839 5.4611 11.9128 H 0 0 0 0 0 0 \n 6.7866 8.2821 7.1496 H 0 0 0 0 0 0 \n 3.3585 10.1225 5.3225 H 0 0 0 0 0 0 \n 3.3384 11.8669 7.0849 H 0 0 0 0 0 0 \n 5.0319 11.8231 8.8933 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 21 1 0\n 4 5 2 0\n 4 27 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 28 1 0\n 7 29 1 0\n 8 9 1 0\n 8 22 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 23 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 30 1 0\n 16 17 2 0\n 16 20 1 0\n 17 18 1 0\n 17 31 1 0\n 18 19 2 0\n 18 32 1 0\n 19 33 1 0\nM END\n> <title>\n881591\n> <dipole moment>\n3.788288\n> <xLogP>\n5.924001\n> <Point Group>\nC1\n> <Moments of Inertia>\n227.0657048.3 687.1448368.3 770.2850348.3 \n> <thermodynamics dE, dH, S, dG, CP>\n146.6968388.3 147.2892768.3 148.7680518.3 102.9340748.3 73.6346138.3 \n\n$$$$\n590880\n PCMODEL v9.1 1.00000 0.00000\n\n 32 33 0 0 0 0 1 V2000\n 7.5231 3.2393 4.5554 C 0 0 0 0 0 0 \n 7.7346 4.6500 4.4954 O 0 0 0 0 0 0 \n 6.5621 5.3385 4.3247 C 0 0 0 0 0 0 \n 6.2092 6.3064 5.2762 C 0 0 0 0 0 0 \n 5.0141 7.0249 5.0967 C 0 0 0 0 0 0 \n 4.2144 6.7984 3.9736 C 0 0 0 0 0 0 \n 4.5913 5.8574 3.0152 C 0 0 0 0 0 0 \n 5.7704 5.1310 3.1898 C 0 0 0 0 0 0 \n 2.9695 7.5551 3.7843 C 0 0 0 0 0 0 \n 2.5979 8.4113 4.5794 O 0 0 0 0 0 0 \n 7.0488 6.5591 6.5051 C 0 0 0 0 0 0 \n 6.4189 5.9048 7.6056 O 0 0 0 0 0 0 \n 7.0136 6.0332 8.8301 C 0 0 0 0 0 0 \n 8.2174 6.6867 9.0975 C 0 0 0 0 0 0 \n 8.7134 6.7368 10.4046 C 0 0 0 0 0 0 \n 8.0095 6.1370 11.4476 C 0 0 0 0 0 0 \n 6.8083 5.4835 11.1860 C 0 0 0 0 0 0 \n 6.3151 5.4322 9.8812 C 0 0 0 0 0 0 \n 8.4126 2.7874 5.0046 H 0 0 0 0 0 0 \n 6.6611 2.9824 5.1819 H 0 0 0 0 0 0 \n 7.4061 2.8231 3.5498 H 0 0 0 0 0 0 \n 4.7063 7.7592 5.8405 H 0 0 0 0 0 0 \n 3.9850 5.6827 2.1303 H 0 0 0 0 0 0 \n 6.0739 4.4159 2.4304 H 0 0 0 0 0 0 \n 2.3779 7.3188 2.8839 H 0 0 0 0 0 0 \n 7.1018 7.6416 6.6805 H 0 0 0 0 0 0 \n 8.0678 6.1816 6.3627 H 0 0 0 0 0 0 \n 8.7978 7.1652 8.3160 H 0 0 0 0 0 0 \n 9.6523 7.2455 10.6079 H 0 0 0 0 0 0 \n 8.3969 6.1792 12.4622 H 0 0 0 0 0 0 \n 6.2540 5.0144 11.9944 H 0 0 0 0 0 0 \n 5.3764 4.9218 9.6802 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 19 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 1 0\n";
sdf = sdf + " 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 11 1 0\n 5 6 2 0\n 5 22 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 23 1 0\n 8 24 1 0\n 9 10 2 0\n 9 25 1 0\n 11 12 1 0\n 11 26 1 0\n 11 27 1 0\n 12 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 28 1 0\n 15 16 2 0\n 15 29 1 0\n 16 17 1 0\n 16 30 1 0\n 17 18 2 0\n 17 31 1 0\n 18 32 1 0\nM END\n> <title>\n590880\n> <dipole moment>\n4.613916\n> <xLogP>\n4.350000\n> <Point Group>\nC1\n> <Moments of Inertia>\n125.5078968.3 390.8389898.3 477.0069588.3 \n> <thermodynamics dE, dH, S, dG, CP>\n231.4563148.3 232.0487378.3 139.3723758.3 190.4948588.3 62.6393518.3 \n\n$$$$\n2173053\n PCMODEL v9.1 1.00000 0.00000\n\n 37 39 0 0 0 0 1 V2000\n 14.2329 6.9440 11.3271 C 0 0 0 0 0 0 \n 12.8220 6.9110 10.8180 C 0 0 0 0 0 0 \n 12.0270 8.0639 10.8861 C 0 0 0 0 0 0 \n 10.7148 8.0523 10.3955 C 0 0 0 0 0 0 \n 10.1893 6.8764 9.8495 C 0 0 0 0 0 0 \n 10.9770 5.7280 9.7767 C 0 0 0 0 0 0 \n 12.2885 5.7466 10.2535 C 0 0 0 0 0 0 \n 9.9096 9.2170 10.4687 N 0 0 0 0 0 0 \n 8.7630 9.2022 11.2516 C 0 0 0 0 0 0 \n 8.3588 8.2751 11.9422 O 0 0 0 0 0 0 \n 8.0605 10.5111 11.1495 C 0 0 0 0 0 0 \n 6.8934 10.8450 11.7212 C 0 0 0 0 0 0 \n 6.0380 10.0084 12.5780 C 0 0 0 0 0 0 \n 6.1723 10.1500 13.9673 C 0 0 0 0 0 0 \n 5.3991 9.3812 14.8369 C 0 0 0 0 0 0 \n 4.4858 8.4638 14.3281 C 0 0 0 0 0 0 \n 4.3431 8.3158 12.9482 C 0 0 0 0 0 0 \n 5.1137 9.0834 12.0541 C 0 0 0 0 0 0 \n 4.9232 8.9090 10.5675 C 0 0 0 0 0 0 \n 4.5256 10.0615 9.9552 F 0 0 0 0 0 0 \n 6.0542 8.5160 9.9150 F 0 0 0 0 0 0 \n 3.9756 7.9825 10.2427 F 0 0 0 0 0 0 \n 8.9515 11.5885 10.1439 S 0 0 0 0 0 0 \n 10.1765 10.3786 9.7642 C 0 0 0 0 0 0 \n 11.4055 10.7044 8.6780 S 0 0 0 0 0 0 \n 14.6839 5.9462 11.3236 H 0 0 0 0 0 0 \n 14.2559 7.3146 12.3571 H 0 0 0 0 0 0 \n 14.8441 7.5965 10.6957 H 0 0 0 0 0 0 \n 12.4387 8.9683 11.3285 H 0 0 0 0 0 0 \n 9.1668 6.8437 9.4809 H 0 0 0 0 0 0 \n 10.5674 4.8158 9.3503 H 0 0 0 0 0 0 \n 12.8893 4.8421 10.1856 H 0 0 0 0 0 0 \n 6.4873 11.8432 11.5623 H 0 0 0 0 0 0 \n 6.8880 10.8556 14.3846 H 0 0 0 0 0 0 \n 5.5158 9.4938 15.9118 H 0 0 0 0 0 0 \n 3.8873 7.8589 15.0051 H 0 0 0 0 0 0 \n 3.6241 7.5899 12.5699 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 29 1 0\n 4 5 2 0\n 4 8 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 2 0\n 6 31 1 0\n 7 32 1 0\n 8 9 1 0\n";
sdf = sdf + " 8 24 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 2 0\n 11 23 1 0\n 12 13 1 0\n 12 33 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 34 1 0\n 15 16 2 0\n 15 35 1 0\n 16 17 1 0\n 16 36 1 0\n 17 18 2 0\n 17 37 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 19 22 1 0\n 23 24 1 0\n 24 25 2 0\nM END\n> <title>\n2173053\n> <dipole moment>\n3.243144\n> <xLogP>\n4.642000\n> <Point Group>\nC1\n> <Moments of Inertia>\n266.9556588.3 718.1696788.3 786.2741098.3 \n> <thermodynamics dE, dH, S, dG, CP>\n240.2722788.3 240.8647008.3 168.5067298.3 190.6244208.3 83.7988058.3 \n\n$$$$\n1020283\n PCMODEL v9.1 1.00000 0.00000\n\n 62 66 0 0 0 0 1 V2000\n 12.9870 18.5154 13.0562 C 0 0 0 0 0 0 \n 12.9415 17.3101 12.1340 C 0 0 0 0 0 0 \n 12.6604 16.1617 12.9326 O 0 0 0 0 0 0 \n 12.7423 14.9348 12.3250 C 0 0 0 0 0 0 \n 12.7579 13.8109 13.1714 C 0 0 0 0 0 0 \n 12.9025 12.5291 12.6251 C 0 0 0 0 0 0 \n 12.9871 12.3559 11.2417 C 0 0 0 0 0 0 \n 12.9326 13.4636 10.3807 C 0 0 0 0 0 0 \n 12.8105 14.7487 10.9386 C 0 0 0 0 0 0 \n 13.0390 13.2984 8.8584 C 0 0 0 0 0 0 \n 14.4330 12.8055 8.4788 C 0 0 0 0 0 0 \n 14.6309 11.5583 7.9964 C 0 0 0 0 0 0 \n 16.0016 11.0403 7.6296 C 0 0 0 0 0 0 \n 17.0265 12.1563 7.4271 C 0 0 0 0 0 0 \n 16.9642 13.1747 8.5549 C 0 0 0 0 0 0 \n 15.5716 13.7533 8.6495 C 0 0 0 0 0 0 \n 15.3806 14.9422 8.8918 O 0 0 0 0 0 0 \n 13.5529 10.7145 7.7864 N 0 0 0 0 0 0 \n 12.2373 11.1402 7.8582 C 0 0 0 0 0 0 \n 11.9448 12.3726 8.3311 C 0 0 0 0 0 0 \n 10.5460 12.8918 8.3214 C 0 0 0 0 0 0 \n 10.2895 14.0302 8.7064 O 0 0 0 0 0 0 \n 9.4763 12.0087 7.7184 C 0 0 0 0 0 0 \n 9.7905 10.5393 7.9512 C 0 0 0 0 0 0 \n 11.1683 10.1797 7.3977 C 0 0 0 0 0 0 \n 12.9841 10.8095 13.8234 I 0 0 0 0 0 0 \n 12.7190 13.9293 14.5400 O 0 0 0 0 0 0 \n 11.5430 14.5898 15.0146 C 0 0 0 0 0 0 \n 11.0770 13.8586 16.2503 C 0 0 0 0 0 0 \n 11.7270 14.0528 17.4768 C 0 0 0 0 0 0 \n 11.3104 13.3485 18.6014 C 0 0 0 0 0 0 \n 10.2564 12.4449 18.5327 C 0 0 0 0 0 0 \n 9.6095 12.2361 17.3164 C 0 0 0 0 0 0 \n 10.0204 12.9369 16.1793 C 0 0 0 0 0 0 \n 11.9368 13.5413 19.7699 F 0 0 0 0 0 0 \n 13.7347 9.8247 7.3274 H 0 0 0 0 0 0 \n 13.7579 18.3846 13.8229 H 0 0 0 0 0 0 \n 13.1988 19.4294 12.4945 H 0 0 0 0 0 0 \n 12.0333 18.6355 13.5810 H 0 0 0 0 0 0 \n 13.9118 17.2059 11.6343 H 0 0 0 0 0 0 \n 12.1470 17.4572 11.3940 H 0 0 0 0 0 0 \n 13.1006 11.3567 10.8267 H 0 0 0 0 0 0 \n 12.7803 15.5969 10.2595 H 0 0 0 0 0 0 \n 12.8945 14.2710 8.3672 H 0 0 0 0 0 0 \n 15.9467 10.4497 6.7071 H 0 0 0 0 0 0 \n 16.3426 10.3647 8.4241 H 0 0 0 0 0 0 \n 18.0329 11.7278 7.3620 H 0 0 0 0 0 0 \n 16.8285 12.6579 6.4707 H 0 0 0 0 0 0 \n 17.6732 13.9865 8.3611 H 0 0 0 0 0 0 \n 17.2171 12.7174 9.5177 H 0 0 0 0 0 0 \n 8.5147 12.2573 8.1797 H 0 0 0 0 0 0 \n 9.4150 12.2276 6.6466 H 0 0 0 0 0 0 \n 9.0257 9.9126 7.4792 H 0 0 0 0 0 0 \n 9.7636 10.3239 9.0275 H 0 0 0 0 0 0 \n 11.1430 10.1768 6.3011 H 0 0 0 0 0 0 \n 11.4157 9.1605 7.7188 H 0 0 0 0 0 0 \n 10.7329 14.6101 14.2727 H 0 0 0 0 0 0 \n 11.7891 15.6249 15.2797 H 0 0 0 0 0 0 \n";
sdf = sdf + " 12.5640 14.7399 17.5610 H 0 0 0 0 0 0 \n 9.9525 11.9056 19.4237 H 0 0 0 0 0 0 \n 8.7914 11.5237 17.2497 H 0 0 0 0 0 0 \n 9.5182 12.7529 15.2315 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 37 1 0\n 1 38 1 0\n 1 39 1 0\n 2 3 1 0\n 2 40 1 0\n 2 41 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 27 1 0\n 6 7 2 0\n 6 26 1 0\n 7 8 1 0\n 7 42 1 0\n 8 9 2 0\n 8 10 1 0\n 9 43 1 0\n 10 11 1 0\n 10 20 1 0\n 10 44 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 18 1 0\n 13 14 1 0\n 13 45 1 0\n 13 46 1 0\n 14 15 1 0\n 14 47 1 0\n 14 48 1 0\n 15 16 1 0\n 15 49 1 0\n 15 50 1 0\n 16 17 2 0\n 18 19 1 0\n 18 36 1 0\n 19 20 2 0\n 19 25 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 23 51 1 0\n 23 52 1 0\n 24 25 1 0\n 24 53 1 0\n 24 54 1 0\n 25 55 1 0\n 25 56 1 0\n 27 28 1 0\n 28 29 1 0\n 28 57 1 0\n 28 58 1 0\n 29 30 2 0\n 29 34 1 0\n 30 31 1 0\n 30 59 1 0\n 31 32 2 0\n 31 35 1 0\n 32 33 1 0\n 32 60 1 0\n 33 34 2 0\n 33 61 1 0\n 34 62 1 0\nM END\n> <title>\n1020283\n> <dipole moment>\n10.025849\n> <xLogP>\n9.379000\n> <Point Group>\nC1\n> <Moments of Inertia>\n619.0017708.3 1552.8562018.3 1665.3259288.3 \n> <thermodynamics dE, dH, S, dG, CP>\n399.6988838.3 400.2912908.3 212.2518628.3 337.0083928.3 122.3015678.3 \n\n$$$$\n1488308\n PCMODEL v9.1 1.00000 0.00000\n\n 36 37 0 0 0 0 1 V2000\n 13.6781 11.3884 10.7187 C 0 0 0 0 0 0 \n 12.7269 12.1665 10.0642 C 0 0 0 0 0 0 \n 11.4742 11.6317 9.7535 C 0 0 0 0 0 0 \n 11.1546 10.3061 10.0890 C 0 0 0 0 0 0 \n 12.1299 9.5359 10.7501 C 0 0 0 0 0 0 \n 13.3803 10.0729 11.0619 C 0 0 0 0 0 0 \n 9.7917 9.6896 9.8031 C 0 0 0 0 0 0 \n 9.0025 10.3107 8.6252 C 0 0 0 0 0 0 \n 9.5417 10.5775 7.5503 O 0 0 0 0 0 0 \n 7.6436 10.4903 8.8481 N 0 0 0 0 0 0 \n 6.7728 10.9713 7.8540 C 0 0 0 0 0 0 \n";
sdf = sdf + " 6.8620 12.2736 7.3316 C 0 0 0 0 0 0 \n 5.9641 12.6971 6.3489 C 0 0 0 0 0 0 \n 4.9712 11.8279 5.9027 C 0 0 0 0 0 0 \n 4.8579 10.5447 6.4361 C 0 0 0 0 0 0 \n 5.7538 10.1181 7.4186 C 0 0 0 0 0 0 \n 3.8594 12.3486 4.6971 Cl 0 0 0 0 0 0 \n 7.9972 13.4317 7.9353 Cl 0 0 0 0 0 0 \n 8.7833 9.5499 11.3498 S 0 0 0 0 0 0 \n 8.7288 11.3084 11.8514 C 0 0 0 0 0 0 \n 7.4583 11.5961 12.6112 C 0 0 0 0 0 0 \n 7.3777 12.0369 13.7463 O 0 0 0 0 0 0 \n 6.3373 11.3653 11.8917 O 0 0 0 0 0 0 \n 7.2386 9.9539 9.6117 H 0 0 0 0 0 0 \n 5.6143 11.6120 12.5077 H 0 0 0 0 0 0 \n 14.6523 11.8066 10.9576 H 0 0 0 0 0 0 \n 12.9611 13.1919 9.7884 H 0 0 0 0 0 0 \n 10.7612 12.2687 9.2334 H 0 0 0 0 0 0 \n 11.9172 8.5065 11.0338 H 0 0 0 0 0 0 \n 14.1214 9.4637 11.5730 H 0 0 0 0 0 0 \n 9.9629 8.6533 9.4811 H 0 0 0 0 0 0 \n 6.0311 13.7029 5.9434 H 0 0 0 0 0 0 \n 4.0775 9.8717 6.0890 H 0 0 0 0 0 0 \n 5.6622 9.1117 7.8194 H 0 0 0 0 0 0 \n 9.5821 11.5168 12.5035 H 0 0 0 0 0 0 \n 8.7640 11.9887 10.9966 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 26 1 0\n 2 3 1 0\n 2 27 1 0\n 3 4 2 0\n 3 28 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 29 1 0\n 6 30 1 0\n 7 8 1 0\n 7 19 1 0\n 7 31 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 24 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 18 1 0\n 13 14 2 0\n 13 32 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 15 33 1 0\n 16 34 1 0\n 19 20 1 0\n 20 21 1 0\n 20 35 1 0\n 20 36 1 0\n 21 22 2 0\n 21 23 1 0\n 23 25 1 0\nM END\n> <title>\n1488308\n> <dipole moment>\n3.484756\n> <xLogP>\n4.849000\n> <Point Group>\nC1\n> <Moments of Inertia>\n250.4131018.3 744.3325208.3 845.3095708.3 \n> <thermodynamics dE, dH, S, dG, CP>\n251.9769748.3 252.5693978.3 163.6031658.3 203.7911078.3 81.9053578.3 \n\n$$$$\n2017865\n PCMODEL v9.1 1.00000 0.00000\n\n 37 39 0 0 0 0 1 V2000\n 7.2863 5.5120 10.4405 C 0 0 0 0 0 0 \n 7.3478 5.6300 11.8632 O 0 0 0 0 0 0 \n 8.6305 5.8852 12.2748 C 0 0 0 0 0 0 \n 9.2887 4.8610 12.9578 C 0 0 0 0 0 0 \n 10.5861 5.0594 13.4295 C 0 0 0 0 0 0 \n 11.2161 6.2891 13.2398 C 0 0 0 0 0 0 \n 10.5490 7.3250 12.5809 C 0 0 0 0 0 0 \n 9.2538 7.1242 12.0873 C 0 0 0 0 0 0 \n 8.5296 8.1386 11.5010 O 0 0 0 0 0 0 \n 9.1891 8.9803 10.6170 C 0 0 0 0 0 0 \n 9.1741 10.3054 10.8073 C 0 0 0 0 0 0 \n 9.7756 11.2368 9.9956 O 0 0 0 0 0 0 \n 10.4666 10.7734 8.9017 C 0 0 0 0 0 0 \n 10.5355 9.4255 8.5584 C 0 0 0 0 0 0 \n 9.8460 8.4317 9.3981 C 0 0 0 0 0 0 \n 9.8186 7.2482 9.0838 O 0 0 0 0 0 0 \n 11.2508 9.0268 7.4255 C 0 0 0 0 0 0 \n 11.9045 9.9819 6.6388 C 0 0 0 0 0 0 \n 11.8422 11.3345 6.9831 C 0 0 0 0 0 0 \n";
sdf = sdf + " 11.1175 11.7244 8.1147 C 0 0 0 0 0 0 \n 12.4351 12.3651 6.3082 O 0 0 0 0 0 0 \n 13.2268 12.0337 5.1641 C 0 0 0 0 0 0 \n 13.8131 13.2555 4.5888 C 0 0 0 0 0 0 \n 14.2888 14.2039 4.1161 N 0 0 0 0 0 0 \n 6.3854 4.9413 10.1950 H 0 0 0 0 0 0 \n 7.1920 6.4973 9.9757 H 0 0 0 0 0 0 \n 8.1473 4.9719 10.0296 H 0 0 0 0 0 0 \n 8.7900 3.9090 13.1166 H 0 0 0 0 0 0 \n 11.1011 4.2577 13.9525 H 0 0 0 0 0 0 \n 12.2228 6.4460 13.6194 H 0 0 0 0 0 0 \n 11.0443 8.2855 12.4794 H 0 0 0 0 0 0 \n 8.6848 10.7818 11.6463 H 0 0 0 0 0 0 \n 11.3016 7.9736 7.1539 H 0 0 0 0 0 0 \n 12.4479 9.6282 5.7683 H 0 0 0 0 0 0 \n 11.0625 12.7769 8.3848 H 0 0 0 0 0 0 \n 12.5990 11.5503 4.4065 H 0 0 0 0 0 0 \n 14.0378 11.3560 5.4560 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 28 1 0\n 5 6 2 0\n 5 29 1 0\n 6 7 1 0\n 6 30 1 0\n 7 8 2 0\n 7 31 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 11 32 1 0\n 12 13 1 0\n 13 14 2 0\n 13 20 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 17 18 2 0\n 17 33 1 0\n 18 19 1 0\n 18 34 1 0\n 19 20 2 0\n 19 21 1 0\n 20 35 1 0\n 21 22 1 0\n 22 23 1 0\n 22 36 1 0\n 22 37 1 0\n 23 24 3 0\nM END\n> <title>\n2017865\n> <dipole moment>\n2.411875\n> <xLogP>\n3.549000\n> <Point Group>\nC1\n> <Moments of Inertia>\n119.1946648.3 925.6831058.3 929.4859018.3 \n> <thermodynamics dE, dH, S, dG, CP>\n288.6918648.3 289.2843028.3 153.3443768.3 243.5646828.3 78.9098218.3 \n\n$$$$\n1939979\n PCMODEL v9.1 1.00000 0.00000\n\n 47 49 0 0 0 0 1 V2000\n 12.4407 5.7056 7.1368 C 0 0 0 0 0 0 \n 12.5460 7.0675 7.7981 C 0 0 0 0 0 0 \n 11.7357 7.1107 9.0792 C 0 0 0 0 0 0 \n 12.2563 6.7629 10.1411 O 0 0 0 0 0 0 \n 10.4143 7.5123 9.0034 N 0 0 0 0 0 0 \n 9.7310 7.9474 7.7739 C 0 0 0 0 0 0 \n 8.1968 7.9297 7.9036 C 0 0 0 0 0 0 \n 7.7724 8.7502 9.0407 N 0 0 0 0 0 0 \n 8.6284 8.7698 10.2367 C 0 0 0 0 0 0 \n 9.6261 7.5959 10.2402 C 0 0 0 0 0 0 \n 6.4490 9.1560 9.1590 C 0 0 0 0 0 0 \n 6.0926 10.4542 9.6012 C 0 0 0 0 0 0 \n 4.7536 10.8013 9.8224 C 0 0 0 0 0 0 \n 3.7477 9.8795 9.5524 C 0 0 0 0 0 0 \n 4.0637 8.6151 9.0706 C 0 0 0 0 0 0 \n 5.4025 8.2613 8.8765 C 0 0 0 0 0 0 \n 2.1016 10.3109 9.8073 Cl 0 0 0 0 0 0 \n 7.0614 11.4611 9.8257 N 0 0 0 0 0 0 \n 7.8887 11.9097 8.8034 C 0 0 0 0 0 0 \n 7.8977 11.5063 7.6451 O 0 0 0 0 0 0 \n 8.7897 13.0299 9.1659 C 0 0 0 0 0 0 \n 9.2906 13.1892 10.4512 C 0 0 0 0 0 0 \n 10.1064 14.2054 10.8244 N 0 0 0 0 0 0 \n 10.4587 15.0860 9.8609 C 0 0 0 0 0 0 \n";
sdf = sdf + " 10.0323 14.9985 8.5448 C 0 0 0 0 0 0 \n 9.1856 13.9498 8.1929 C 0 0 0 0 0 0 \n 6.8448 12.1261 10.5570 H 0 0 0 0 0 0 \n 12.8040 4.9190 7.8067 H 0 0 0 0 0 0 \n 11.4069 5.4606 6.8753 H 0 0 0 0 0 0 \n 13.0413 5.6785 6.2225 H 0 0 0 0 0 0 \n 12.2418 7.8633 7.1126 H 0 0 0 0 0 0 \n 13.5911 7.2753 8.0565 H 0 0 0 0 0 0 \n 10.0776 8.9669 7.5655 H 0 0 0 0 0 0 \n 10.0330 7.3126 6.9371 H 0 0 0 0 0 0 \n 7.8611 6.8948 8.0418 H 0 0 0 0 0 0 \n 7.7595 8.3099 6.9727 H 0 0 0 0 0 0 \n 9.1942 9.7082 10.2524 H 0 0 0 0 0 0 \n 8.0292 8.7223 11.1543 H 0 0 0 0 0 0 \n 10.2829 7.6777 11.1125 H 0 0 0 0 0 0 \n 9.0831 6.6467 10.3268 H 0 0 0 0 0 0 \n 4.4901 11.7963 10.1677 H 0 0 0 0 0 0 \n 3.2805 7.8938 8.8542 H 0 0 0 0 0 0 \n 5.6207 7.2536 8.5339 H 0 0 0 0 0 0 \n 9.0671 12.4847 11.2468 H 0 0 0 0 0 0 \n 11.1188 15.8868 10.1833 H 0 0 0 0 0 0 \n 10.3529 15.7279 7.8089 H 0 0 0 0 0 0 \n 8.8358 13.8504 7.1677 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 2 32 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 6 33 1 0\n 6 34 1 0\n 7 8 1 0\n 7 35 1 0\n 7 36 1 0\n 8 9 1 0\n 8 11 1 0\n 9 10 1 0\n 9 37 1 0\n 9 38 1 0\n 10 39 1 0\n 10 40 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 18 1 0\n 13 14 2 0\n 13 41 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 15 42 1 0\n 16 43 1 0\n 18 19 1 0\n 18 27 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 44 1 0\n 23 24 2 0\n 24 25 1 0\n 24 45 1 0\n 25 26 2 0\n 25 46 1 0\n 26 47 1 0\nM END\n> <title>\n1939979\n> <dipole moment>\n2.966620\n> <xLogP>\n5.027000\n> <Point Group>\nC1\n> <Moments of Inertia>\n451.8754888.3 658.9974988.3 1006.1591808.3 \n> <thermodynamics dE, dH, S, dG, CP>\n352.0390628.3 352.6315008.3 172.2834478.3 301.2651988.3 92.2703178.3 \n\n$$$$\n2137745\n PCMODEL v9.1 1.00000 0.00000\n\n 54 58 0 0 0 0 1 V2000\n 13.1455 6.8785 9.2797 C 0 0 0 0 0 0 \n 12.5194 7.1340 10.5293 O 0 0 0 0 0 0 \n 13.2408 7.8243 11.4716 C 0 0 0 0 0 0 \n 12.6350 7.9620 12.7362 C 0 0 0 0 0 0 \n 13.2865 8.6862 13.7407 C 0 0 0 0 0 0 \n 14.5375 9.2732 13.5020 C 0 0 0 0 0 0 \n 15.1513 9.0991 12.2600 C 0 0 0 0 0 0 \n 14.5025 8.3863 11.2471 C 0 0 0 0 0 0 \n 15.1838 10.0632 14.5405 C 0 0 0 0 0 0 \n";
sdf = sdf + " 16.3319 9.7806 15.2547 C 0 0 0 0 0 0 \n 16.4991 10.6831 16.2556 N 0 0 0 0 0 0 \n 15.4853 11.5323 16.2095 N 0 0 0 0 0 0 \n 14.7114 11.2364 15.1308 N 0 0 0 0 0 0 \n 13.6223 12.0850 14.7778 C 0 0 0 0 0 0 \n 13.0446 12.0513 13.5035 C 0 0 0 0 0 0 \n 11.9551 12.8718 13.1993 C 0 0 0 0 0 0 \n 11.4219 13.7209 14.1669 C 0 0 0 0 0 0 \n 12.0335 13.8153 15.4156 C 0 0 0 0 0 0 \n 13.1297 13.0009 15.7221 C 0 0 0 0 0 0 \n 10.3221 14.5400 13.8886 N 0 0 0 0 0 0 \n 9.0926 14.1685 13.3844 C 0 0 0 0 0 0 \n 8.2145 15.0095 13.2121 O 0 0 0 0 0 0 \n 8.8066 12.7307 13.1752 C 0 0 0 0 0 0 \n 8.4265 11.9767 14.2200 C 0 0 0 0 0 0 \n 8.0923 10.6527 14.0780 N 0 0 0 0 0 0 \n 8.1627 10.1497 12.8942 C 0 0 0 0 0 0 \n 8.5669 10.8123 11.7709 N 0 0 0 0 0 0 \n 8.8742 12.1470 11.8153 C 0 0 0 0 0 0 \n 9.2065 12.8034 10.8341 O 0 0 0 0 0 0 \n 8.5020 10.0534 10.5432 C 0 0 0 0 0 0 \n 8.5492 8.5787 10.9009 C 0 0 0 0 0 0 \n 7.7455 8.5008 12.5284 S 0 0 0 0 0 0 \n 11.4026 7.3761 12.8873 O 0 0 0 0 0 0 \n 10.8916 7.2601 14.2102 C 0 0 0 0 0 0 \n 10.3515 15.5013 14.2094 H 0 0 0 0 0 0 \n 12.4560 6.2800 8.6766 H 0 0 0 0 0 0 \n 13.3358 7.8108 8.7383 H 0 0 0 0 0 0 \n 14.0655 6.2984 9.4070 H 0 0 0 0 0 0 \n 12.8271 8.8208 14.7155 H 0 0 0 0 0 0 \n 16.1268 9.5375 12.0583 H 0 0 0 0 0 0 \n 15.0064 8.2966 10.2902 H 0 0 0 0 0 0 \n 17.0134 8.9516 15.1246 H 0 0 0 0 0 0 \n 13.4378 11.4372 12.7006 H 0 0 0 0 0 0 \n 11.5607 12.8611 12.1861 H 0 0 0 0 0 0 \n 11.6551 14.5002 16.1707 H 0 0 0 0 0 0 \n 13.5715 13.0789 16.7148 H 0 0 0 0 0 0 \n 8.3440 12.3904 15.2215 H 0 0 0 0 0 0 \n 7.5577 10.3091 10.0466 H 0 0 0 0 0 0 \n 9.3172 10.3374 9.8694 H 0 0 0 0 0 0 \n 9.5838 8.2401 11.0056 H 0 0 0 0 0 0 \n 8.0419 7.9530 10.1621 H 0 0 0 0 0 0 \n 9.9936 6.6365 14.1693 H 0 0 0 0 0 0 \n 10.6023 8.2404 14.6021 H 0 0 0 0 0 0 \n 11.6074 6.7639 14.8744 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 36 1 0\n 1 37 1 0\n 1 38 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 33 1 0\n 5 6 2 0\n 5 39 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 40 1 0\n 8 41 1 0\n 9 10 2 0\n 9 13 1 0\n 10 11 1 0\n 10 42 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 43 1 0\n 16 17 2 0\n 16 44 1 0\n 17 18 1 0\n 17 20 1 0\n 18 19 2 0\n 18 45 1 0\n 19 46 1 0\n 20 21 1 0\n 20 35 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 47 1 0\n 25 26 2 0\n 26 27 1 0\n 26 32 1 0\n 27 28 1 0\n 27 30 1 0\n 28 29 2 0\n 30 31 1 0\n 30 48 1 0\n 30 49 1 0\n 31 32 1 0\n 31 50 1 0\n 31 51 1 0\n 33 34 1 0\n";
sdf = sdf + " 34 52 1 0\n 34 53 1 0\n 34 54 1 0\nM END\n> <title>\n2137745\n> <dipole moment>\n6.165482\n> <xLogP>\n4.088000\n> <Point Group>\nC1\n> <Moments of Inertia>\n618.2557988.3 778.7777718.3 1177.7208258.3 \n> <thermodynamics dE, dH, S, dG, CP>\n296.0072948.3 296.5997318.3 194.2840278.3 238.6739358.3 113.9523478.3 \n\n$$$$\n2338547\n PCMODEL v9.1 1.00000 0.00000\n\n 32 34 0 0 0 0 1 V2000\n 7.8804 7.9762 12.2550 C 0 0 0 0 0 0 \n 8.8231 9.1710 12.3340 C 0 0 0 0 0 0 \n 8.8966 9.7600 10.9240 C 0 0 0 0 0 0 \n 8.1059 8.8108 10.0185 C 0 0 0 0 0 0 \n 7.0926 8.1789 10.9695 C 0 0 0 0 0 0 \n 8.9860 7.7487 9.3423 C 0 0 0 0 0 0 \n 10.1433 7.5558 9.7179 O 0 0 0 0 0 0 \n 8.3613 7.0080 8.2646 C 0 0 0 0 0 0 \n 8.9092 6.0497 7.5456 N 0 0 0 0 0 0 \n 7.9461 5.6376 6.6456 N 0 0 0 0 0 0 \n 6.8758 6.3698 6.8762 C 0 0 0 0 0 0 \n 7.0656 7.2696 7.8931 O 0 0 0 0 0 0 \n 5.5703 6.3553 6.2285 C 0 0 0 0 0 0 \n 4.5278 7.2019 6.6399 C 0 0 0 0 0 0 \n 3.2821 7.1630 6.0038 C 0 0 0 0 0 0 \n 3.0686 6.2771 4.9505 C 0 0 0 0 0 0 \n 4.0898 5.4312 4.5264 C 0 0 0 0 0 0 \n 5.3343 5.4709 5.1637 C 0 0 0 0 0 0 \n 1.5359 6.2270 4.1726 Cl 0 0 0 0 0 0 \n 7.2296 7.9039 13.1315 H 0 0 0 0 0 0 \n 8.4618 7.0482 12.1969 H 0 0 0 0 0 0 \n 8.4407 9.9214 13.0351 H 0 0 0 0 0 0 \n 9.8113 8.8638 12.6920 H 0 0 0 0 0 0 \n 9.9320 9.9107 10.6024 H 0 0 0 0 0 0 \n 8.4164 10.7466 10.9268 H 0 0 0 0 0 0 \n 7.6182 9.3937 9.2282 H 0 0 0 0 0 0 \n 6.2644 8.8755 11.1475 H 0 0 0 0 0 0 \n 6.6705 7.2361 10.6096 H 0 0 0 0 0 0 \n 4.6698 7.9012 7.4615 H 0 0 0 0 0 0 \n 2.4854 7.8241 6.3360 H 0 0 0 0 0 0 \n 3.9276 4.7385 3.7044 H 0 0 0 0 0 0 \n 6.1237 4.8018 4.8216 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 5 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 1 0\n 2 22 1 0\n 2 23 1 0\n 3 4 1 0\n 3 24 1 0\n 3 25 1 0\n 4 5 1 0\n 4 6 1 0\n 4 26 1 0\n 5 27 1 0\n 5 28 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 8 12 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 11 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 29 1 0\n 15 16 2 0\n 15 30 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 31 1 0\n 18 32 1 0\nM END\n> <title>\n2338547\n> <dipole moment>\n5.309593\n> <xLogP>\n9.176000\n> <Point Group>\nC1\n> <Moments of Inertia>\n97.1392528.3 627.9318858.3 702.1658948.3 \n> <thermodynamics dE, dH, S, dG, CP>\n";
sdf = sdf + "230.9353948.3 231.5278178.3 136.6580518.3 190.7832188.3 63.5433248.3 \n\n$$$$\n439377\n PCMODEL v9.1 1.00000 0.00000\n\n 22 21 0 0 0 0 1 V2000\n 5.5975 3.4923 0.4570 C 0 0 0 0 0 0 \n 4.8694 3.0266 1.6352 N 0 0 0 0 0 0 \n 4.8806 4.0382 2.7210 C 0 0 0 0 0 0 \n 3.7754 3.6764 3.7364 C 0 0 0 0 0 0 \n 2.5554 4.5943 3.6137 C 0 0 0 0 0 0 \n 2.9006 6.0035 4.0321 C 0 0 0 0 0 0 \n 4.0365 6.3806 4.2958 O 0 0 0 0 0 0 \n 1.8332 6.8250 4.0640 O 0 0 0 0 0 0 \n 6.2418 4.0923 3.4393 C 0 0 0 0 0 0 \n 7.1104 3.2355 3.3360 O 0 0 0 0 0 0 \n 6.3956 5.1859 4.2239 O 0 0 0 0 0 0 \n 5.3596 2.1974 1.9903 H 0 0 0 0 0 0 \n 0.9901 6.3960 3.8187 H 0 0 0 0 0 0 \n 5.6095 5.7884 4.2538 H 0 0 0 0 0 0 \n 5.1265 4.3845 0.0320 H 0 0 0 0 0 0 \n 5.5740 2.7132 -0.3114 H 0 0 0 0 0 0 \n 6.6464 3.7121 0.6777 H 0 0 0 0 0 0 \n 4.7066 5.0213 2.2684 H 0 0 0 0 0 0 \n 4.1579 3.7210 4.7646 H 0 0 0 0 0 0 \n 3.4405 2.6403 3.5940 H 0 0 0 0 0 0 \n 2.1845 4.6070 2.5837 H 0 0 0 0 0 0 \n 1.7658 4.2243 4.2766 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 15 1 0\n 1 16 1 0\n 1 17 1 0\n 2 3 1 0\n 2 12 1 0\n 3 4 1 0\n 3 9 1 0\n 3 18 1 0\n 4 5 1 0\n 4 19 1 0\n 4 20 1 0\n 5 6 1 0\n 5 21 1 0\n 5 22 1 0\n 6 7 2 0\n 6 8 1 0\n 8 13 1 0\n 9 10 2 0\n 9 11 1 0\n 11 14 1 0\nM END\n> <title>\n439377\n> <MMFF94 energy>\n-5.526868\n> <dipole moment>\n7.574813\n> <xLogP>\n-0.594000\n> <Point Group>\nC1\n> <Moments of Inertia>\n49.0565728.3 121.5499658.3 147.0477608.3 \n> <thermodynamics dE, dH, S, dG, CP>\n112.8596348.3 113.4520578.3 105.5863888.3 81.9714818.3 43.7737738.3 \n\n$$$$\n2223316\n PCMODEL v9.1 1.00000 0.00000\n\n 51 54 0 0 0 0 1 V2000\n 15.0847 6.7808 11.7570 C 0 0 0 0 0 0 \n 15.3442 8.1508 11.1384 C 0 0 0 0 0 0 \n 14.0968 8.9428 11.4049 C 0 0 0 0 0 0 \n 13.9216 10.1085 11.0786 O 0 0 0 0 0 0 \n 13.2294 8.1267 12.0793 N 0 0 0 0 0 0 \n 13.6865 6.8555 12.2992 C 0 0 0 0 0 0 \n 13.0924 5.9345 12.8418 O 0 0 0 0 0 0 \n 11.9258 8.5170 12.3899 N 0 0 0 0 0 0 \n 11.7353 8.9466 13.7728 C 0 0 0 0 0 0 \n 12.8828 9.7824 14.3312 C 0 0 0 0 0 0 \n 13.9403 9.2721 14.7029 O 0 0 0 0 0 0 \n 12.7375 11.2610 14.3699 C 0 0 0 0 0 0 \n 11.9700 11.9503 13.4219 C 0 0 0 0 0 0 \n 11.8510 13.3391 13.5008 C 0 0 0 0 0 0 \n 12.4944 14.0226 14.5319 C 0 0 0 0 0 0 \n 13.2928 13.3554 15.4575 C 0 0 0 0 0 0 \n 13.4130 11.9681 15.3755 C 0 0 0 0 0 0 \n 12.4122 15.4142 14.6057 O 0 0 0 0 0 0 \n 11.2112 15.8770 15.1433 C 0 0 0 0 0 0 \n 10.2880 15.1675 15.5285 O 0 0 0 0 0 0 \n 11.2382 17.3223 15.1703 C 0 0 0 0 0 0 \n 12.1887 18.2526 14.7824 C 0 0 0 0 0 0 \n 11.6468 19.5329 15.0522 C 0 0 0 0 0 0 \n 10.4009 19.3140 15.5876 C 0 0 0 0 0 0 \n 10.1435 17.9843 15.6635 O 0 0 0 0 0 0 \n 10.9639 8.2125 11.4421 C 0 0 0 0 0 0 \n 11.2179 7.8537 10.2945 O 0 0 0 0 0 0 \n 9.5462 8.3446 11.8273 C 0 0 0 0 0 0 \n 8.9953 7.5003 12.7983 C 0 0 0 0 0 0 \n";
sdf = sdf + " 7.6473 7.6327 13.1381 C 0 0 0 0 0 0 \n 6.8611 8.5930 12.4979 C 0 0 0 0 0 0 \n 7.4072 9.4191 11.5137 C 0 0 0 0 0 0 \n 8.7542 9.2908 11.1697 C 0 0 0 0 0 0 \n 5.2006 8.7513 12.9181 Cl 0 0 0 0 0 0 \n 15.7851 6.5748 12.5717 H 0 0 0 0 0 0 \n 15.1512 5.9884 11.0060 H 0 0 0 0 0 0 \n 16.2031 8.6407 11.6057 H 0 0 0 0 0 0 \n 15.5079 8.0735 10.0596 H 0 0 0 0 0 0 \n 11.6440 8.0463 14.3928 H 0 0 0 0 0 0 \n 10.7908 9.4878 13.8829 H 0 0 0 0 0 0 \n 11.4872 11.4339 12.5968 H 0 0 0 0 0 0 \n 11.2642 13.8782 12.7623 H 0 0 0 0 0 0 \n 13.8158 13.9039 16.2354 H 0 0 0 0 0 0 \n 14.0331 11.4395 16.0972 H 0 0 0 0 0 0 \n 13.1576 18.0305 14.3554 H 0 0 0 0 0 0 \n 12.1063 20.4960 14.8784 H 0 0 0 0 0 0 \n 9.6138 19.9629 15.9471 H 0 0 0 0 0 0 \n 9.6011 6.7314 13.2736 H 0 0 0 0 0 0 \n 7.2121 6.9787 13.8901 H 0 0 0 0 0 0 \n 6.7880 10.1547 11.0063 H 0 0 0 0 0 0 \n 9.1802 9.9172 10.3888 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 35 1 0\n 1 36 1 0\n 2 3 1 0\n 2 37 1 0\n 2 38 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 8 9 1 0\n 8 26 1 0\n 9 10 1 0\n 9 39 1 0\n 9 40 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 41 1 0\n 14 15 2 0\n 14 42 1 0\n 15 16 1 0\n 15 18 1 0\n 16 17 2 0\n 16 43 1 0\n 17 44 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 25 1 0\n 22 23 1 0\n 22 45 1 0\n 23 24 2 0\n 23 46 1 0\n 24 25 1 0\n 24 47 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 2 0\n 28 33 1 0\n 29 30 1 0\n 29 48 1 0\n 30 31 2 0\n 30 49 1 0\n 31 32 1 0\n 31 34 1 0\n 32 33 2 0\n 32 50 1 0\n 33 51 1 0\nM END\n> <title>\n2223316\n> <dipole moment>\n5.532513\n> <xLogP>\n5.615998\n> <Point Group>\nC1\n> <Moments of Inertia>\n630.6734018.3 1419.8433848.3 1890.9959728.3 \n> <thermodynamics dE, dH, S, dG, CP>\n372.4273388.3 373.0197758.3 209.2073828.3 310.6445928.3 111.8708728.3 \n\n$$$$\n581991\n PCMODEL v9.1 1.00000 0.00000\n\n 38 42 0 0 0 0 1 V2000\n 7.6502 7.8418 12.4877 C 0 0 0 0 0 0 \n 8.8990 8.1327 11.6196 C 0 0 0 0 0 0 \n 8.5050 7.9152 10.1375 C 0 0 0 0 0 0 \n 7.3518 8.8450 9.7304 C 0 0 0 0 0 0 \n 6.9400 9.7480 10.9101 C 0 0 0 0 0 0 \n";
sdf = sdf + " 6.5206 8.7543 11.9987 C 0 0 0 0 0 0 \n 5.3703 8.6581 12.4150 O 0 0 0 0 0 0 \n 8.1698 10.4690 11.4283 C 0 0 0 0 0 0 \n 8.3153 11.8453 11.5267 C 0 0 0 0 0 0 \n 9.5187 12.3577 12.0128 C 0 0 0 0 0 0 \n 10.5607 11.4996 12.3912 C 0 0 0 0 0 0 \n 10.4160 10.1155 12.2883 C 0 0 0 0 0 0 \n 9.2185 9.6059 11.8069 C 0 0 0 0 0 0 \n 7.8927 9.6371 8.5705 C 0 0 0 0 0 0 \n 7.2139 10.5046 8.0371 O 0 0 0 0 0 0 \n 9.1843 9.2280 8.3114 N 0 0 0 0 0 0 \n 9.6147 8.2510 9.1768 C 0 0 0 0 0 0 \n 10.6889 7.6647 9.2160 O 0 0 0 0 0 0 \n 9.9569 9.7620 7.2489 C 0 0 0 0 0 0 \n 11.3492 9.6592 7.2304 C 0 0 0 0 0 0 \n 12.0757 10.2155 6.1749 C 0 0 0 0 0 0 \n 11.4052 10.8762 5.1588 C 0 0 0 0 0 0 \n 10.0307 10.9522 5.2446 C 0 0 0 0 0 0 \n 9.3117 10.4148 6.2547 N 0 0 0 0 0 0 \n 7.8405 8.0574 13.5445 H 0 0 0 0 0 0 \n 7.3363 6.7995 12.3739 H 0 0 0 0 0 0 \n 9.7444 7.5015 11.9124 H 0 0 0 0 0 0 \n 8.2188 6.8695 9.9685 H 0 0 0 0 0 0 \n 6.4998 8.2506 9.3767 H 0 0 0 0 0 0 \n 6.1251 10.4354 10.6668 H 0 0 0 0 0 0 \n 7.5156 12.5184 11.2283 H 0 0 0 0 0 0 \n 9.6506 13.4341 12.0977 H 0 0 0 0 0 0 \n 11.4911 11.9192 12.7675 H 0 0 0 0 0 0 \n 11.2314 9.4592 12.5796 H 0 0 0 0 0 0 \n 11.9049 9.1730 8.0242 H 0 0 0 0 0 0 \n 13.1593 10.1353 6.1576 H 0 0 0 0 0 0 \n 11.9379 11.3243 4.3280 H 0 0 0 0 0 0 \n 9.4462 11.4632 4.4847 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 13 1 0\n 2 27 1 0\n 3 4 1 0\n 3 17 1 0\n 3 28 1 0\n 4 5 1 0\n 4 14 1 0\n 4 29 1 0\n 5 6 1 0\n 5 8 1 0\n 5 30 1 0\n 6 7 2 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 31 1 0\n 10 11 2 0\n 10 32 1 0\n 11 12 1 0\n 11 33 1 0\n 12 13 2 0\n 12 34 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 35 1 0\n 21 22 2 0\n 21 36 1 0\n 22 23 1 0\n 22 37 1 0\n 23 24 2 0\n 23 38 1 0\nM END\n> <title>\n581991\n> <dipole moment>\n5.215447\n> <xLogP>\n6.088000\n> <Point Group>\nC1\n> <Moments of Inertia>\n183.9911808.3 445.9003308.3 476.6285718.3 \n> <thermodynamics dE, dH, S, dG, CP>\n195.7693798.3 196.3618168.3 135.6449288.3 155.9192668.3 72.7688378.3 \n\n$$$$\n1909286\n PCMODEL v9.1 1.00000 0.00000\n\n 44 46 0 0 0 0 1 V2000\n 3.2613 6.1479 8.9108 C 0 0 0 0 0 0 \n 4.6069 6.8102 8.8677 C 0 0 0 0 0 0 \n 5.7434 6.1494 9.3528 C 0 0 0 0 0 0 \n 7.0162 6.7482 9.3038 C 0 0 0 0 0 0 \n 7.1473 8.0186 8.7082 C 0 0 0 0 0 0 \n 6.0059 8.6806 8.2312 C 0 0 0 0 0 0 \n";
sdf = sdf + " 4.7487 8.0792 8.3024 C 0 0 0 0 0 0 \n 8.4242 8.7152 8.5812 C 0 0 0 0 0 0 \n 9.4212 8.1522 7.8051 C 0 0 0 0 0 0 \n 10.7968 9.1727 7.7811 S 0 0 0 0 0 0 \n 9.9777 10.2950 8.7717 C 0 0 0 0 0 0 \n 8.7441 9.9653 9.0952 N 0 0 0 0 0 0 \n 10.7132 11.4773 9.0760 C 0 0 0 0 0 0 \n 10.0137 12.5643 9.4713 C 0 0 0 0 0 0 \n 10.4701 13.8122 9.8417 N 0 0 0 0 0 0 \n 9.7325 14.9590 10.1935 C 0 0 0 0 0 0 \n 8.3366 15.0345 10.1516 C 0 0 0 0 0 0 \n 7.6633 16.2044 10.5311 C 0 0 0 0 0 0 \n 8.3692 17.3319 10.9706 C 0 0 0 0 0 0 \n 9.7654 17.2593 11.0205 C 0 0 0 0 0 0 \n 10.4325 16.0901 10.6389 C 0 0 0 0 0 0 \n 7.6754 18.5980 11.3851 C 0 0 0 0 0 0 \n 5.9361 16.2061 10.4360 Cl 0 0 0 0 0 0 \n 12.1373 11.5659 9.0298 C 0 0 0 0 0 0 \n 13.2930 11.6776 9.0052 N 0 0 0 0 0 0 \n 8.1854 5.9973 9.8814 C 0 0 0 0 0 0 \n 11.4793 13.9473 9.8377 H 0 0 0 0 0 0 \n 2.4738 6.8834 9.1061 H 0 0 0 0 0 0 \n 3.2144 5.4018 9.7110 H 0 0 0 0 0 0 \n 3.0574 5.6528 7.9565 H 0 0 0 0 0 0 \n 5.6342 5.1574 9.7891 H 0 0 0 0 0 0 \n 6.0949 9.6737 7.7945 H 0 0 0 0 0 0 \n 3.8822 8.6102 7.9147 H 0 0 0 0 0 0 \n 9.4114 7.2182 7.2608 H 0 0 0 0 0 0 \n 8.9300 12.4780 9.5259 H 0 0 0 0 0 0 \n 7.7428 14.1909 9.8158 H 0 0 0 0 0 0 \n 10.3506 18.1119 11.3591 H 0 0 0 0 0 0 \n 11.5189 16.0741 10.6981 H 0 0 0 0 0 0 \n 8.3930 19.3633 11.7002 H 0 0 0 0 0 0 \n 7.1022 19.0113 10.5491 H 0 0 0 0 0 0 \n 7.0072 18.4084 12.2313 H 0 0 0 0 0 0 \n 8.8312 6.6622 10.4639 H 0 0 0 0 0 0 \n 8.7661 5.5262 9.0827 H 0 0 0 0 0 0 \n 7.8503 5.2094 10.5650 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 31 1 0\n 4 5 2 0\n 4 26 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 32 1 0\n 7 33 1 0\n 8 9 2 0\n 8 12 1 0\n 9 10 1 0\n 9 34 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 2 0\n 13 24 1 0\n 14 15 1 0\n 14 35 1 0\n 15 16 1 0\n 15 27 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 36 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 22 1 0\n 20 21 2 0\n 20 37 1 0\n 21 38 1 0\n 22 39 1 0\n 22 40 1 0\n 22 41 1 0\n 24 25 3 0\n 26 42 1 0\n 26 43 1 0\n 26 44 1 0\nM END\n> <title>\n1909286\n> <dipole moment>\n1.669203\n> <xLogP>\n8.700001\n> <Point Group>\nC1\n> <Moments of Inertia>\n366.4808968.3 1086.4993908.3 1412.3250738.3 \n> <thermodynamics dE, dH, S, dG, CP>\n301.4779058.3 302.0703438.3 179.8576058.3 248.4457868.3 94.0596018.3 \n\n$$$$\n1163379\n";
sdf = sdf + " PCMODEL v9.1 1.00000 0.00000\n\n 53 56 0 0 0 0 1 V2000\n 9.9233 13.7207 10.1797 C 0 0 0 0 0 0 \n 9.8067 13.9586 11.5468 C 0 0 0 0 0 0 \n 10.3506 13.0568 12.4634 C 0 0 0 0 0 0 \n 11.0112 11.8993 12.0227 C 0 0 0 0 0 0 \n 11.1411 11.6864 10.6417 C 0 0 0 0 0 0 \n 10.5926 12.5871 9.7276 C 0 0 0 0 0 0 \n 11.5775 10.9259 13.0296 C 0 0 0 0 0 0 \n 11.1441 9.5581 12.7966 N 0 0 0 0 0 0 \n 11.9245 8.4935 12.3944 C 0 0 0 0 0 0 \n 11.1451 7.4462 12.1948 N 0 0 0 0 0 0 \n 9.8638 7.7963 12.5251 N 0 0 0 0 0 0 \n 9.8830 9.0446 12.9306 C 0 0 0 0 0 0 \n 8.5058 9.9248 13.4858 S 0 0 0 0 0 0 \n 7.2029 9.1614 12.4680 C 0 0 0 0 0 0 \n 7.3099 9.6444 11.0288 C 0 0 0 0 0 0 \n 6.6513 10.6080 10.6438 O 0 0 0 0 0 0 \n 8.1994 8.9012 10.2661 N 0 0 0 0 0 0 \n 8.6477 9.2159 8.9674 C 0 0 0 0 0 0 \n 9.8571 8.6471 8.5509 C 0 0 0 0 0 0 \n 10.3780 8.9320 7.2864 C 0 0 0 0 0 0 \n 9.6866 9.7768 6.4223 C 0 0 0 0 0 0 \n 8.4733 10.3319 6.8223 C 0 0 0 0 0 0 \n 7.9540 10.0504 8.0897 C 0 0 0 0 0 0 \n 13.4042 8.5157 12.2341 C 0 0 0 0 0 0 \n 13.7346 9.3289 11.1088 O 0 0 0 0 0 0 \n 13.9221 8.7122 9.9020 C 0 0 0 0 0 0 \n 14.5588 9.4993 8.9384 C 0 0 0 0 0 0 \n 14.8110 8.9956 7.6610 C 0 0 0 0 0 0 \n 14.4183 7.6999 7.3358 C 0 0 0 0 0 0 \n 13.7671 6.9152 8.2856 C 0 0 0 0 0 0 \n 13.5150 7.4206 9.5650 C 0 0 0 0 0 0 \n 8.7617 8.2151 10.7684 H 0 0 0 0 0 0 \n 9.4841 14.4125 9.4660 H 0 0 0 0 0 0 \n 9.2790 14.8411 11.8991 H 0 0 0 0 0 0 \n 10.2338 13.2592 13.5260 H 0 0 0 0 0 0 \n 11.6502 10.8075 10.2536 H 0 0 0 0 0 0 \n 10.6744 12.3916 8.6610 H 0 0 0 0 0 0 \n 12.6699 10.9741 12.9986 H 0 0 0 0 0 0 \n 11.2765 11.1813 14.0526 H 0 0 0 0 0 0 \n 6.2273 9.4679 12.8594 H 0 0 0 0 0 0 \n 7.2381 8.0684 12.5172 H 0 0 0 0 0 0 \n 10.4174 7.9901 9.2117 H 0 0 0 0 0 0 \n 11.3254 8.4969 6.9805 H 0 0 0 0 0 0 \n 10.0902 10.0005 5.4385 H 0 0 0 0 0 0 \n 7.9254 10.9877 6.1507 H 0 0 0 0 0 0 \n 7.0028 10.4955 8.3648 H 0 0 0 0 0 0 \n 13.8329 7.5090 12.1747 H 0 0 0 0 0 0 \n 13.8610 8.9784 13.1163 H 0 0 0 0 0 0 \n 14.8667 10.5125 9.1851 H 0 0 0 0 0 0 \n 15.3137 9.6150 6.9228 H 0 0 0 0 0 0 \n 14.6129 7.3039 6.3424 H 0 0 0 0 0 0 \n 13.4465 5.9081 8.0297 H 0 0 0 0 0 0 \n 12.9825 6.7819 10.2629 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 33 1 0\n 2 3 1 0\n 2 34 1 0\n 3 4 2 0\n 3 35 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 36 1 0\n 6 37 1 0\n 7 8 1 0\n 7 38 1 0\n 7 39 1 0\n 8 9 1 0\n 8 12 1 0\n 9 10 2 0\n 9 24 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 40 1 0\n 14 41 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 17 32 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 42 1 0\n 20 21 2 0\n 20 43 1 0\n 21 22 1 0\n 21 44 1 0\n 22 23 2 0\n 22 45 1 0\n 23 46 1 0\n 24 25 1 0\n 24 47 1 0\n 24 48 1 0\n";
sdf = sdf + " 25 26 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 27 49 1 0\n 28 29 2 0\n 28 50 1 0\n 29 30 1 0\n 29 51 1 0\n 30 31 2 0\n 30 52 1 0\n 31 53 1 0\nM END\n> <title>\n1163379\n> <MMFF energy>\n50.287924\n> <dipole moment>\n5.475642\n> <xLogP>\n11.276000\n> <Point Group>\nC1\n> <Moments of Inertia>\n460.5630498.3 654.1984868.3 752.9696048.3 \n> <thermodynamics dE, dH, S, dG, CP>\n328.1907968.3 328.7832348.3 182.9336558.3 274.2415478.3 104.7465978.3 \n\n$$$$\n1658666\n PCMODEL v9.1 1.00000 0.00000\n\n 48 50 0 0 0 0 1 V2000\n 15.7681 5.5979 11.7303 C 0 0 0 0 0 0 \n 16.7645 6.4878 11.0741 C 0 0 0 0 0 0 \n 16.5719 7.7976 10.6574 C 0 0 0 0 0 0 \n 18.0299 8.3835 9.9601 S 0 0 0 0 0 0 \n 18.7909 6.8841 10.2743 C 0 0 0 0 0 0 \n 18.0359 5.9811 10.8420 N 0 0 0 0 0 0 \n 20.0709 6.6620 9.9392 N 0 0 0 0 0 0 \n 15.3648 8.6081 10.7585 C 0 0 0 0 0 0 \n 14.3236 8.1648 11.2408 O 0 0 0 0 0 0 \n 15.4973 9.9138 10.2807 N 0 0 0 0 0 0 \n 14.5879 10.9323 10.4128 N 0 0 0 0 0 0 \n 13.3252 10.6466 10.3767 C 0 0 0 0 0 0 \n 12.2931 11.6888 10.5656 C 0 0 0 0 0 0 \n 10.9439 11.3153 10.5368 C 0 0 0 0 0 0 \n 9.9297 12.2729 10.7049 C 0 0 0 0 0 0 \n 10.2905 13.6210 10.8935 C 0 0 0 0 0 0 \n 11.6489 13.9749 10.9265 C 0 0 0 0 0 0 \n 12.6491 13.0189 10.7656 C 0 0 0 0 0 0 \n 9.4790 14.7112 11.0673 O 0 0 0 0 0 0 \n 8.0681 14.5475 11.0153 C 0 0 0 0 0 0 \n 7.4483 15.9132 11.2123 C 0 0 0 0 0 0 \n 7.4153 16.4946 12.4898 C 0 0 0 0 0 0 \n 6.8567 17.7625 12.6833 C 0 0 0 0 0 0 \n 6.3303 18.4643 11.5943 C 0 0 0 0 0 0 \n 6.3703 17.8966 10.3176 C 0 0 0 0 0 0 \n 6.9291 16.6302 10.1267 C 0 0 0 0 0 0 \n 5.6215 20.0320 11.7551 Cl 0 0 0 0 0 0 \n 6.8492 18.4015 14.2890 Cl 0 0 0 0 0 0 \n 8.5980 11.9550 10.6827 O 0 0 0 0 0 0 \n 8.2296 10.5813 10.6542 C 0 0 0 0 0 0 \n 20.4785 7.2244 9.2033 H 0 0 0 0 0 0 \n 20.3505 5.6874 9.9220 H 0 0 0 0 0 0 \n 16.4436 10.2386 10.1043 H 0 0 0 0 0 0 \n 15.4260 6.0330 12.6744 H 0 0 0 0 0 0 \n 16.2051 4.6187 11.9505 H 0 0 0 0 0 0 \n 14.9038 5.4409 11.0776 H 0 0 0 0 0 0 \n 12.9456 9.6301 10.1809 H 0 0 0 0 0 0 \n 10.7067 10.2682 10.3796 H 0 0 0 0 0 0 \n 11.9274 15.0160 11.0793 H 0 0 0 0 0 0 \n 13.6930 13.3205 10.7949 H 0 0 0 0 0 0 \n 7.7587 14.1475 10.0426 H 0 0 0 0 0 0 \n 7.7172 13.8933 11.8221 H 0 0 0 0 0 0 \n 7.8364 15.9540 13.3358 H 0 0 0 0 0 0 \n 5.9705 18.4383 9.4636 H 0 0 0 0 0 0 \n 6.9615 16.2093 9.1233 H 0 0 0 0 0 0 \n 7.1386 10.5284 10.7215 H 0 0 0 0 0 0 \n 8.6419 10.0413 11.5129 H 0 0 0 0 0 0 \n 8.5259 10.1151 9.7092 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 34 1 0\n 1 35 1 0\n 1 36 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 8 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 31 1 0\n 7 32 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 33 1 0\n 11 12 2 0\n 12 13 1 0\n";
sdf = sdf + " 12 37 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 38 1 0\n 15 16 2 0\n 15 29 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 39 1 0\n 18 40 1 0\n 19 20 1 0\n 20 21 1 0\n 20 41 1 0\n 20 42 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 43 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 27 1 0\n 25 26 2 0\n 25 44 1 0\n 26 45 1 0\n 29 30 1 0\n 30 46 1 0\n 30 47 1 0\n 30 48 1 0\nM END\n> <title>\n1658666\n> <dipole moment>\n6.801983\n> <xLogP>\n9.143000\n> <Point Group>\nC1\n> <Moments of Inertia>\n194.3145608.3 3116.4179698.3 3179.9179698.3 \n> <thermodynamics dE, dH, S, dG, CP>\n313.7285468.3 314.3209538.3 203.7464298.3 253.5739758.3 108.6273198.3 \n\n$$$$\n144748\n PCMODEL v9.1 1.00000 0.00000\n\n 36 39 0 0 0 0 1 V2000\n 4.9002 7.9540 4.0428 C 0 0 0 0 0 0 \n 4.4116 6.8249 4.9726 C 0 0 0 0 0 0 \n 4.2069 5.5637 4.1090 C 0 0 0 0 0 0 \n 3.0551 7.2348 5.5724 C 0 0 0 0 0 0 \n 5.4221 6.5630 6.0980 C 0 0 0 0 0 0 \n 6.9288 6.1240 5.8034 C 0 0 0 0 0 0 \n 7.3289 7.3505 6.5710 C 0 0 0 0 0 0 \n 8.4114 8.0759 7.0120 C 0 0 0 0 0 0 \n 8.1494 9.2239 7.7632 C 0 0 0 0 0 0 \n 6.8257 9.6074 8.0529 C 0 0 0 0 0 0 \n 5.7450 8.8499 7.5927 C 0 0 0 0 0 0 \n 6.0293 7.7285 6.8472 C 0 0 0 0 0 0 \n 6.6290 4.9080 6.6311 C 0 0 0 0 0 0 \n 7.1690 3.7403 7.1181 C 0 0 0 0 0 0 \n 6.3487 2.9403 7.9170 C 0 0 0 0 0 0 \n 5.0266 3.3294 8.2067 C 0 0 0 0 0 0 \n 4.5049 4.5224 7.6991 C 0 0 0 0 0 0 \n 5.3301 5.2884 6.9074 C 0 0 0 0 0 0 \n 4.1954 8.1191 3.2195 H 0 0 0 0 0 0 \n 5.0022 8.9063 4.5741 H 0 0 0 0 0 0 \n 5.8736 7.7165 3.6002 H 0 0 0 0 0 0 \n 3.5136 5.7601 3.2828 H 0 0 0 0 0 0 \n 5.1504 5.2187 3.6724 H 0 0 0 0 0 0 \n 3.7882 4.7343 4.6889 H 0 0 0 0 0 0 \n 2.3167 7.4236 4.7846 H 0 0 0 0 0 0 \n 2.6485 6.4539 6.2230 H 0 0 0 0 0 0 \n 3.1373 8.1481 6.1703 H 0 0 0 0 0 0 \n 7.2206 6.0145 4.7569 H 0 0 0 0 0 0 \n 9.4262 7.7653 6.7929 H 0 0 0 0 0 0 \n 8.9754 9.8258 8.1349 H 0 0 0 0 0 0 \n 6.6445 10.5013 8.6450 H 0 0 0 0 0 0 \n 4.7245 9.1375 7.8163 H 0 0 0 0 0 0 \n 8.1912 3.4562 6.8981 H 0 0 0 0 0 0 \n 6.7355 2.0098 8.3258 H 0 0 0 0 0 0 \n 4.4074 2.6945 8.8360 H 0 0 0 0 0 0 \n 3.4898 4.8290 7.9219 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 19 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 22 1 0\n 3 23 1 0\n 3 24 1 0\n 4 25 1 0\n 4 26 1 0\n 4 27 1 0\n 5 6 1 0\n";
sdf = sdf + " 5 12 1 0\n 5 18 1 0\n 6 7 1 0\n 6 13 1 0\n 6 28 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 8 29 1 0\n 9 10 2 0\n 9 30 1 0\n 10 11 1 0\n 10 31 1 0\n 11 12 2 0\n 11 32 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 33 1 0\n 15 16 2 0\n 15 34 1 0\n 16 17 1 0\n 16 35 1 0\n 17 18 2 0\n 17 36 1 0\nM END\n> <title>\n144748\n> <dipole moment>\n0.189731\n> <xLogP>\n7.275000\n> <Point Group>\nCs\n> <Moments of Inertia>\n144.9886638.3 198.2839058.3 270.5901798.3 \n> <thermodynamics dE, dH, S, dG, CP>\n273.7184458.3 274.3108838.3 107.3609098.3 242.3012248.3 63.1757168.3 \n\n$$$$\n1652473\n PCMODEL v9.1 1.00000 0.00000\n\n 54 56 0 0 0 0 1 V2000\n 17.3016 17.8391 14.4148 C 0 0 0 0 0 0 \n 16.5920 16.5097 14.6155 C 0 0 0 0 0 0 \n 16.7160 15.6168 13.3841 C 0 0 0 0 0 0 \n 16.0095 14.2783 13.5853 C 0 0 0 0 0 0 \n 16.1709 13.5145 12.3894 O 0 0 0 0 0 0 \n 15.6144 12.2662 12.3678 C 0 0 0 0 0 0 \n 15.8204 11.5568 11.1826 C 0 0 0 0 0 0 \n 15.3031 10.2687 11.0217 C 0 0 0 0 0 0 \n 14.5611 9.6772 12.0471 C 0 0 0 0 0 0 \n 14.3705 10.3803 13.2411 C 0 0 0 0 0 0 \n 14.8882 11.6716 13.3987 C 0 0 0 0 0 0 \n 14.0228 8.3253 11.8578 C 0 0 0 0 0 0 \n 12.7705 7.8710 12.0446 C 0 0 0 0 0 0 \n 11.5678 8.6413 12.4805 C 0 0 0 0 0 0 \n 10.7728 8.0914 13.2330 O 0 0 0 0 0 0 \n 11.4575 9.8870 11.9099 N 0 0 0 0 0 0 \n 10.4596 10.8537 12.1422 C 0 0 0 0 0 0 \n 9.4362 10.7062 13.0822 C 0 0 0 0 0 0 \n 8.4860 11.7168 13.2629 C 0 0 0 0 0 0 \n 8.5527 12.8761 12.4876 C 0 0 0 0 0 0 \n 9.5817 13.0488 11.5606 C 0 0 0 0 0 0 \n 10.5292 12.0356 11.3903 C 0 0 0 0 0 0 \n 7.3565 14.1709 12.7274 S 0 0 0 0 0 0 \n 8.0035 15.4224 12.3848 O 0 0 0 0 0 0 \n 6.7507 13.9857 14.0295 O 0 0 0 0 0 0 \n 6.1985 13.8962 11.5384 N 0 0 0 0 0 0 \n 5.7802 12.6622 11.2337 C 0 0 0 0 0 0 \n 6.2669 12.1851 10.1304 N 0 0 0 0 0 0 \n 5.6805 10.9385 9.9713 C 0 0 0 0 0 0 \n 4.7610 10.5756 10.9451 C 0 0 0 0 0 0 \n 4.6177 11.8478 12.1058 S 0 0 0 0 0 0 \n 12.1813 10.1494 11.2528 H 0 0 0 0 0 0 \n 6.3471 14.5252 10.7532 H 0 0 0 0 0 0 \n 17.1968 18.4629 15.3080 H 0 0 0 0 0 0 \n 18.3699 17.6894 14.2286 H 0 0 0 0 0 0 \n 16.8778 18.3864 13.5667 H 0 0 0 0 0 0 \n 15.5342 16.6964 14.8345 H 0 0 0 0 0 0 \n 17.0196 16.0024 15.4882 H 0 0 0 0 0 0 \n 16.2945 16.1209 12.5053 H 0 0 0 0 0 0 \n 17.7727 15.4374 13.1490 H 0 0 0 0 0 0 \n 14.9443 14.4532 13.7783 H 0 0 0 0 0 0 \n 16.4638 13.7506 14.4327 H 0 0 0 0 0 0 \n 16.3932 12.0119 10.3778 H 0 0 0 0 0 0 \n 15.4829 9.7409 10.0879 H 0 0 0 0 0 0 \n 13.8142 9.9342 14.0638 H 0 0 0 0 0 0 \n 14.7056 12.1803 14.3396 H 0 0 0 0 0 0 \n 14.7722 7.6014 11.5393 H 0 0 0 0 0 0 \n 12.5671 6.8095 11.9283 H 0 0 0 0 0 0 \n 9.3531 9.8163 13.6991 H 0 0 0 0 0 0 \n 7.7023 11.5842 14.0059 H 0 0 0 0 0 0 \n 9.6558 13.9586 10.9697 H 0 0 0 0 0 0 \n 11.3240 12.1839 10.6627 H 0 0 0 0 0 0 \n 5.9551 10.3280 9.1192 H 0 0 0 0 0 0 \n 4.1826 9.6667 11.0262 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 34 1 0\n";
sdf = sdf + " 1 35 1 0\n 1 36 1 0\n 2 3 1 0\n 2 37 1 0\n 2 38 1 0\n 3 4 1 0\n 3 39 1 0\n 3 40 1 0\n 4 5 1 0\n 4 41 1 0\n 4 42 1 0\n 5 6 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 43 1 0\n 8 9 2 0\n 8 44 1 0\n 9 10 1 0\n 9 12 1 0\n 10 11 2 0\n 10 45 1 0\n 11 46 1 0\n 12 13 2 0\n 12 47 1 0\n 13 14 1 0\n 13 48 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 32 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 49 1 0\n 19 20 2 0\n 19 50 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 51 1 0\n 22 52 1 0\n 23 24 2 0\n 23 25 2 0\n 23 26 1 0\n 26 27 1 0\n 26 33 1 0\n 27 28 2 0\n 27 31 1 0\n 28 29 1 0\n 29 30 2 0\n 29 53 1 0\n 30 31 1 0\n 30 54 1 0\nM END\n> <title>\n1652473\n> <MMFF94 energy>\n-61.148738\n\n$$$$\n2376724\n PCMODEL v9.1 1.00000 0.00000\n\n 63 66 0 0 0 0 1 V2000\n 12.7165 19.5308 17.2766 C 0 0 0 0 0 0 \n 12.4308 18.8401 15.9799 C 0 0 0 0 0 0 \n 11.2753 18.1823 15.5871 C 0 0 0 0 0 0 \n 11.5116 17.6612 14.2797 C 0 0 0 0 0 0 \n 12.8016 18.0379 13.8938 C 0 0 0 0 0 0 \n 13.3907 18.7275 14.9649 N 0 0 0 0 0 0 \n 14.7017 19.2558 15.0275 C 0 0 0 0 0 0 \n 14.9316 20.2131 15.7615 O 0 0 0 0 0 0 \n 15.8083 18.6734 14.2528 C 0 0 0 0 0 0 \n 16.6814 19.5375 13.5798 C 0 0 0 0 0 0 \n 17.7542 19.0161 12.8533 C 0 0 0 0 0 0 \n 17.9623 17.6371 12.8166 C 0 0 0 0 0 0 \n 17.1149 16.7747 13.5122 C 0 0 0 0 0 0 \n 16.0416 17.2919 14.2428 C 0 0 0 0 0 0 \n 19.2790 16.9994 11.9123 Cl 0 0 0 0 0 0 \n 13.2660 17.7453 12.5953 C 0 0 0 0 0 0 \n 12.4537 17.0035 11.7324 C 0 0 0 0 0 0 \n 11.1888 16.5781 12.1149 C 0 0 0 0 0 0 \n 10.7075 16.9142 13.3818 C 0 0 0 0 0 0 \n 10.5178 15.8613 11.1620 O 0 0 0 0 0 0 \n 9.2093 15.4136 11.4949 C 0 0 0 0 0 0 \n 9.9994 18.0332 16.3652 C 0 0 0 0 0 0 \n 9.8528 16.6240 16.8933 C 0 0 0 0 0 0 \n 10.6827 16.0337 17.5776 O 0 0 0 0 0 0 \n 8.6926 16.0596 16.4527 O 0 0 0 0 0 0 \n 8.5848 14.6464 16.6697 C 0 0 0 0 0 0 \n 9.3983 13.8823 15.6191 C 0 0 0 0 0 0 \n 8.8492 13.3791 14.6430 O 0 0 0 0 0 0 \n 10.7566 13.8880 15.8897 N 0 0 0 0 0 0 \n 11.8058 13.5827 15.0022 C 0 0 0 0 0 0 \n 13.1003 13.9074 15.4220 C 0 0 0 0 0 0 \n 14.1941 13.6994 14.5784 C 0 0 0 0 0 0 \n 14.0078 13.1730 13.2964 C 0 0 0 0 0 0 \n 12.7200 12.8289 12.8822 C 0 0 0 0 0 0 \n 11.6262 13.0258 13.7365 C 0 0 0 0 0 0 \n";
sdf = sdf + " 15.1963 13.0112 12.4204 C 0 0 0 0 0 0 \n 16.3029 13.3609 12.8279 O 0 0 0 0 0 0 \n 15.0181 12.4289 11.0447 C 0 0 0 0 0 0 \n 11.0370 14.3962 16.7307 H 0 0 0 0 0 0 \n 11.9407 19.3257 18.0199 H 0 0 0 0 0 0 \n 12.7576 20.6149 17.1332 H 0 0 0 0 0 0 \n 13.6606 19.1842 17.7092 H 0 0 0 0 0 0 \n 16.5283 20.6144 13.6194 H 0 0 0 0 0 0 \n 18.4248 19.6883 12.3240 H 0 0 0 0 0 0 \n 17.2863 15.7000 13.4891 H 0 0 0 0 0 0 \n 15.3971 16.6108 14.7926 H 0 0 0 0 0 0 \n 14.2302 18.0822 12.2301 H 0 0 0 0 0 0 \n 12.8189 16.7641 10.7356 H 0 0 0 0 0 0 \n 9.7133 16.6200 13.6975 H 0 0 0 0 0 0 \n 8.8178 14.8599 10.6361 H 0 0 0 0 0 0 \n 9.2311 14.7310 12.3483 H 0 0 0 0 0 0 \n 8.5386 16.2589 11.6804 H 0 0 0 0 0 0 \n 9.1508 18.2756 15.7139 H 0 0 0 0 0 0 \n 9.9429 18.7212 17.2137 H 0 0 0 0 0 0 \n 8.8866 14.3637 17.6849 H 0 0 0 0 0 0 \n 7.5308 14.3708 16.5593 H 0 0 0 0 0 0 \n 13.2747 14.3404 16.4046 H 0 0 0 0 0 0 \n 15.1912 13.9597 14.9276 H 0 0 0 0 0 0 \n 12.5258 12.4164 11.8965 H 0 0 0 0 0 0 \n 10.6421 12.7482 13.3718 H 0 0 0 0 0 0 \n 14.6155 11.4149 11.1113 H 0 0 0 0 0 0 \n 15.9924 12.3739 10.5491 H 0 0 0 0 0 0 \n 14.3678 13.0693 10.4431 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 40 1 0\n 1 41 1 0\n 1 42 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 3 22 1 0\n 4 5 2 0\n 4 19 1 0\n 5 6 1 0\n 5 16 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 43 1 0\n 11 12 2 0\n 11 44 1 0\n 12 13 1 0\n 12 15 1 0\n 13 14 2 0\n 13 45 1 0\n 14 46 1 0\n 16 17 2 0\n 16 47 1 0\n 17 18 1 0\n 17 48 1 0\n 18 19 2 0\n 18 20 1 0\n 19 49 1 0\n 20 21 1 0\n 21 50 1 0\n 21 51 1 0\n 21 52 1 0\n 22 23 1 0\n 22 53 1 0\n 22 54 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 55 1 0\n 26 56 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 29 39 1 0\n 30 31 2 0\n 30 35 1 0\n 31 32 1 0\n 31 57 1 0\n 32 33 2 0\n 32 58 1 0\n 33 34 1 0\n 33 36 1 0\n 34 35 2 0\n 34 59 1 0\n 35 60 1 0\n 36 37 2 0\n 36 38 1 0\n 38 61 1 0\n 38 62 1 0\n 38 63 1 0\nM END\n> <title>\n2376724\n> <dipole moment>\n5.604127\n> <xLogP>\n";
sdf = sdf + "7.747000\n> <Point Group>\nC1\n> <Moments of Inertia>\n642.9276128.3 1105.0133068.3 1420.5622568.3 \n> <thermodynamics dE, dH, S, dG, CP>\n461.6728218.3 462.2652598.3 217.4876568.3 397.4212958.3 131.8756108.3 \n\n$$$$\n870818\n PCMODEL v9.1 1.00000 0.00000\n\n 22 23 0 0 0 0 1 V2000\n 2.5432 2.4701 4.3665 C 0 0 0 0 0 0 \n 3.9659 2.6974 4.3250 N 0 0 0 0 0 0 \n 4.4748 3.8558 3.7093 C 0 0 0 0 0 0 \n 3.8689 5.0464 3.3630 C 0 0 0 0 0 0 \n 4.6464 6.0131 2.7125 C 0 0 0 0 0 0 \n 6.0032 5.7784 2.4171 C 0 0 0 0 0 0 \n 6.6126 4.5722 2.7687 C 0 0 0 0 0 0 \n 5.8376 3.6327 3.4155 C 0 0 0 0 0 0 \n 6.1625 2.3376 3.8742 N 0 0 0 0 0 0 \n 4.9642 1.7119 4.2896 C 0 0 0 0 0 0 \n 4.8453 0.4471 4.5328 N 0 0 0 0 0 0 \n 7.1454 1.5623 3.2384 N 0 0 0 0 0 0 \n 3.8849 0.2498 4.8123 H 0 0 0 0 0 0 \n 6.7377 1.1971 2.3760 H 0 0 0 0 0 0 \n 7.2562 0.7235 3.8181 H 0 0 0 0 0 0 \n 2.0073 3.3445 4.7510 H 0 0 0 0 0 0 \n 2.2969 1.6391 5.0351 H 0 0 0 0 0 0 \n 2.1571 2.2313 3.3699 H 0 0 0 0 0 0 \n 2.8258 5.2439 3.5781 H 0 0 0 0 0 0 \n 4.1961 6.9618 2.4274 H 0 0 0 0 0 0 \n 6.5835 6.5457 1.9095 H 0 0 0 0 0 0 \n 7.6561 4.3780 2.5485 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 16 1 0\n 1 17 1 0\n 1 18 1 0\n 2 3 1 0\n 2 10 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 19 1 0\n 5 6 2 0\n 5 20 1 0\n 6 7 1 0\n 6 21 1 0\n 7 8 2 0\n 7 22 1 0\n 8 9 1 0\n 9 10 1 0\n 9 12 1 0\n 10 11 2 0\n 11 13 1 0\n 12 14 1 0\n 12 15 1 0\nM END\n> <title>\n870818\n> <dipole moment>\n5.021344\n> <xLogP>\n3.354000\n> <Point Group>\nC1\n> <Moments of Inertia>\n53.0211378.3 91.5623478.3 142.0313728.3 \n> <thermodynamics dE, dH, S, dG, CP>\n147.5807198.3 148.1731578.3 98.3998498.3 118.8352368.3 41.7462398.3 \n\n$$$$\n118094\n PCMODEL v9.1 1.00000 0.00000\n\n 31 30 0 0 0 0 1 V2000\n 4.1863 1.2063 5.9573 C 0 0 0 0 0 0 \n 3.1131 1.8796 5.1068 C 0 0 0 0 0 0 \n 3.3035 3.3184 4.8361 N 0 0 0 0 0 0 \n 3.1585 4.1419 6.0594 C 0 0 0 0 0 0 \n 1.8858 3.8976 6.8698 C 0 0 0 0 0 0 \n 4.5729 3.6402 4.1011 C 0 0 0 0 0 0 \n 4.6177 5.1407 3.7273 C 0 0 0 0 0 0 \n 4.7365 2.8183 2.7958 C 0 0 0 0 0 0 \n 6.1157 2.9660 2.1836 C 0 0 0 0 0 0 \n 7.0854 3.3727 2.8162 O 0 0 0 0 0 0 \n 6.2568 2.5876 0.8873 O 0 0 0 0 0 0 \n 5.1901 1.9729 0.1520 C 0 0 0 0 0 0 \n 4.2810 1.6777 6.9399 H 0 0 0 0 0 0 \n 3.9210 0.1565 6.1216 H 0 0 0 0 0 0 \n 5.1644 1.2232 5.4676 H 0 0 0 0 0 0 \n 2.1373 1.7148 5.5776 H 0 0 0 0 0 0 \n 3.0104 1.3358 4.1618 H 0 0 0 0 0 0 \n 4.0289 4.0223 6.7157 H 0 0 0 0 0 0 \n 3.1114 5.1984 5.7772 H 0 0 0 0 0 0 \n 1.9098 2.9359 7.3909 H 0 0 0 0 0 0 \n 1.7792 4.6749 7.6343 H 0 0 0 0 0 0 \n 0.9966 3.9342 6.2319 H 0 0 0 0 0 0 \n 5.4271 3.4381 4.7603 H 0 0 0 0 0 0 \n";
sdf = sdf + " 3.6899 5.4530 3.2345 H 0 0 0 0 0 0 \n 5.4415 5.3725 3.0452 H 0 0 0 0 0 0 \n 4.7729 5.7717 4.6082 H 0 0 0 0 0 0 \n 4.6293 1.7469 2.9825 H 0 0 0 0 0 0 \n 3.9690 3.1422 2.0860 H 0 0 0 0 0 0 \n 5.6121 1.5723 -0.7739 H 0 0 0 0 0 0 \n 4.7506 1.1428 0.7118 H 0 0 0 0 0 0 \n 4.4371 2.7213 -0.1087 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 13 1 0\n 1 14 1 0\n 1 15 1 0\n 2 3 1 0\n 2 16 1 0\n 2 17 1 0\n 3 4 1 0\n 3 6 1 0\n 4 5 1 0\n 4 18 1 0\n 4 19 1 0\n 5 20 1 0\n 5 21 1 0\n 5 22 1 0\n 6 7 1 0\n 6 8 1 0\n 6 23 1 0\n 7 24 1 0\n 7 25 1 0\n 7 26 1 0\n 8 9 1 0\n 8 27 1 0\n 8 28 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 12 29 1 0\n 12 30 1 0\n 12 31 1 0\nM END\n> <title>\n118094\n> <dipole moment>\n4.026692\n> <xLogP>\n2.578000\n> <Point Group>\nC1\n> <Moments of Inertia>\n52.8922468.3 187.8644418.3 202.9621438.3 \n> <thermodynamics dE, dH, S, dG, CP>\n187.3590248.3 187.9514478.3 120.0516898.3 152.1580358.3 54.8823708.3 \n\n$$$$\n1141974\n PCMODEL v9.1 1.00000 0.00000\n\n 39 40 0 0 0 0 1 V2000\n 7.1760 9.1090 10.6320 C 0 0 0 0 0 0 \n 8.6015 9.2210 10.6379 O 0 0 0 0 0 0 \n 9.1237 8.8122 9.4395 C 0 0 0 0 0 0 \n 8.9708 9.5363 8.2504 C 0 0 0 0 0 0 \n 9.4696 9.0241 7.0541 C 0 0 0 0 0 0 \n 10.1615 7.8095 7.0646 C 0 0 0 0 0 0 \n 10.3910 7.1229 8.2615 C 0 0 0 0 0 0 \n 9.8666 7.6291 9.4509 C 0 0 0 0 0 0 \n 10.7677 7.1303 5.5374 S 0 0 0 0 0 0 \n 10.7938 8.1869 4.5496 O 0 0 0 0 0 0 \n 11.9520 6.3565 5.8444 O 0 0 0 0 0 0 \n 9.5666 6.0094 5.1271 N 0 0 0 0 0 0 \n 8.2104 6.4380 5.0851 C 0 0 0 0 0 0 \n 7.3161 5.9556 6.0367 C 0 0 0 0 0 0 \n 5.9984 6.4226 6.0477 C 0 0 0 0 0 0 \n 5.5594 7.3718 5.1092 C 0 0 0 0 0 0 \n 6.4671 7.8372 4.1529 C 0 0 0 0 0 0 \n 7.7871 7.3728 4.1431 C 0 0 0 0 0 0 \n 4.2526 7.7726 5.1990 O 0 0 0 0 0 0 \n 3.8195 8.8098 4.3285 C 0 0 0 0 0 0 \n 4.9385 5.8036 7.2677 Cl 0 0 0 0 0 0 \n 8.3009 10.7282 8.1724 O 0 0 0 0 0 0 \n 8.9900 11.7549 8.8887 C 0 0 0 0 0 0 \n 9.7676 5.0867 5.5108 H 0 0 0 0 0 0 \n 6.8331 9.1865 11.6682 H 0 0 0 0 0 0 \n 6.7171 9.9255 10.0668 H 0 0 0 0 0 0 \n 6.8465 8.1396 10.2401 H 0 0 0 0 0 0 \n 9.3152 9.5731 6.1284 H 0 0 0 0 0 0 \n 10.9613 6.1969 8.2749 H 0 0 0 0 0 0 \n 10.0192 7.0962 10.3860 H 0 0 0 0 0 0 \n 7.6367 5.2338 6.7820 H 0 0 0 0 0 0 \n 6.1841 8.5643 3.3982 H 0 0 0 0 0 0 \n 8.4780 7.7501 3.3914 H 0 0 0 0 0 0 \n 2.7781 9.0387 4.5743 H 0 0 0 0 0 0 \n 4.4049 9.7232 4.4778 H 0 0 0 0 0 0 \n 3.8513 8.4848 3.2835 H 0 0 0 0 0 0 \n 8.5981 12.7174 8.5461 H 0 0 0 0 0 0 \n 8.8000 11.6828 9.9634 H 0 0 0 0 0 0 \n 10.0675 11.7398 8.6876 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n";
sdf = sdf + " 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 22 1 0\n 5 6 2 0\n 5 28 1 0\n 6 7 1 0\n 6 9 1 0\n 7 8 2 0\n 7 29 1 0\n 8 30 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 1 0\n 12 24 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 31 1 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 16 19 1 0\n 17 18 2 0\n 17 32 1 0\n 18 33 1 0\n 19 20 1 0\n 20 34 1 0\n 20 35 1 0\n 20 36 1 0\n 22 23 1 0\n 23 37 1 0\n 23 38 1 0\n 23 39 1 0\nM END\n> <title>\n1141974\n> <dipole moment>\n2.739613\n> <xLogP>\n5.152000\n> <Point Group>\nC1\n> <Moments of Inertia>\n349.1748668.3 441.8129278.3 595.3543098.3 \n> <thermodynamics dE, dH, S, dG, CP>\n219.3557288.3 219.9481518.3 169.6622928.3 169.3633428.3 85.2764748.3 \n\n$$$$\n1025881\n PCMODEL v9.1 1.00000 0.00000\n\n 51 53 0 0 0 0 1 V2000\n 8.1397 4.3943 6.1450 C 0 0 0 0 0 0 \n 8.4092 5.5275 7.0898 C 0 0 0 0 0 0 \n 8.3740 5.3217 8.4746 C 0 0 0 0 0 0 \n 8.6531 6.3651 9.3765 C 0 0 0 0 0 0 \n 8.9858 7.6364 8.8689 C 0 0 0 0 0 0 \n 9.0449 7.8319 7.4846 C 0 0 0 0 0 0 \n 8.7573 6.7883 6.6024 C 0 0 0 0 0 0 \n 9.3338 8.6800 9.7582 N 0 0 0 0 0 0 \n 9.0246 10.0109 9.5681 C 0 0 0 0 0 0 \n 8.3524 10.4381 8.6321 O 0 0 0 0 0 0 \n 9.5376 10.8637 10.5331 N 0 0 0 0 0 0 \n 9.2539 12.2918 10.4614 C 0 0 0 0 0 0 \n 10.5272 13.0555 10.7725 C 0 0 0 0 0 0 \n 11.2976 12.0860 12.0839 S 0 0 0 0 0 0 \n 10.5717 10.5172 11.5036 C 0 0 0 0 0 0 \n 10.0754 9.6821 12.6688 C 0 0 0 0 0 0 \n 10.9205 8.7135 13.2332 C 0 0 0 0 0 0 \n 10.4790 7.8977 14.2783 C 0 0 0 0 0 0 \n 9.1837 8.0331 14.7944 C 0 0 0 0 0 0 \n 8.3460 9.0134 14.2465 C 0 0 0 0 0 0 \n 8.7867 9.8305 13.2019 C 0 0 0 0 0 0 \n 8.6770 7.1528 15.9229 C 0 0 0 0 0 0 \n 9.5087 7.3298 17.1954 C 0 0 0 0 0 0 \n 8.6267 5.6816 15.5033 C 0 0 0 0 0 0 \n 8.5893 6.0777 10.8526 C 0 0 0 0 0 0 \n 9.3822 8.4079 10.7274 H 0 0 0 0 0 0 \n 7.7367 4.7628 5.1957 H 0 0 0 0 0 0 \n 7.4009 3.7039 6.5652 H 0 0 0 0 0 0 \n 9.0655 3.8454 5.9461 H 0 0 0 0 0 0 \n 8.1230 4.3333 8.8559 H 0 0 0 0 0 0 \n 9.3237 8.7980 7.0712 H 0 0 0 0 0 0 \n 8.8116 6.9715 5.5318 H 0 0 0 0 0 0 \n 8.4818 12.5059 11.2108 H 0 0 0 0 0 0 \n 8.8516 12.5868 9.4873 H 0 0 0 0 0 0 \n 11.1980 13.0692 9.9078 H 0 0 0 0 0 0 \n 10.3289 14.0833 11.0867 H 0 0 0 0 0 0 \n 11.3494 9.9651 10.9620 H 0 0 0 0 0 0 \n 11.9353 8.5841 12.8601 H 0 0 0 0 0 0 \n 11.1609 7.1552 14.6876 H 0 0 0 0 0 0 \n 7.3370 9.1523 14.6299 H 0 0 0 0 0 0 \n 8.1059 10.5798 12.8032 H 0 0 0 0 0 0 \n 7.6494 7.4541 16.1663 H 0 0 0 0 0 0 \n 10.5422 6.9929 17.0605 H 0 0 0 0 0 0 \n 9.5376 8.3816 17.5009 H 0 0 0 0 0 0 \n 9.0767 6.7528 18.0201 H 0 0 0 0 0 0 \n";
sdf = sdf + " 9.6247 5.2808 15.2948 H 0 0 0 0 0 0 \n 8.1819 5.0704 16.2960 H 0 0 0 0 0 0 \n 8.0204 5.5526 14.5997 H 0 0 0 0 0 0 \n 7.9128 6.7797 11.3510 H 0 0 0 0 0 0 \n 9.5875 6.1505 11.2957 H 0 0 0 0 0 0 \n 8.2096 5.0697 11.0514 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 30 1 0\n 4 5 2 0\n 4 25 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 31 1 0\n 7 32 1 0\n 8 9 1 0\n 8 26 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 15 1 0\n 12 13 1 0\n 12 33 1 0\n 12 34 1 0\n 13 14 1 0\n 13 35 1 0\n 13 36 1 0\n 14 15 1 0\n 15 16 1 0\n 15 37 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 17 38 1 0\n 18 19 2 0\n 18 39 1 0\n 19 20 1 0\n 19 22 1 0\n 20 21 2 0\n 20 40 1 0\n 21 41 1 0\n 22 23 1 0\n 22 24 1 0\n 22 42 1 0\n 23 43 1 0\n 23 44 1 0\n 23 45 1 0\n 24 46 1 0\n 24 47 1 0\n 24 48 1 0\n 25 49 1 0\n 25 50 1 0\n 25 51 1 0\nM END\n> <title>\n1025881\n> <dipole moment>\n3.137715\n> <xLogP>\n6.538000\n> <Point Group>\nC1\n> <Moments of Inertia>\n371.2055058.3 581.1328748.3 890.1326908.3 \n> <thermodynamics dE, dH, S, dG, CP>\n259.4330148.3 260.0254528.3 172.6439978.3 208.5516368.3 96.0134898.3 \n\n$$$$\n1258024\n PCMODEL v9.1 1.00000 0.00000\n\n 42 44 0 0 0 0 1 V2000\n 13.3972 9.6685 8.3921 C 0 0 0 0 0 0 \n 12.3878 8.6631 8.3350 O 0 0 0 0 0 0 \n 11.3387 8.8571 9.1954 C 0 0 0 0 0 0 \n 11.4445 9.2386 10.5388 C 0 0 0 0 0 0 \n 10.2831 9.4248 11.3087 C 0 0 0 0 0 0 \n 9.0162 9.1440 10.7679 C 0 0 0 0 0 0 \n 7.7514 9.2711 11.5980 C 0 0 0 0 0 0 \n 6.5068 9.4638 10.7261 C 0 0 0 0 0 0 \n 6.4918 8.5867 9.5014 C 0 0 0 0 0 0 \n 5.4482 8.1573 9.0143 O 0 0 0 0 0 0 \n 7.6934 8.3856 8.8817 N 0 0 0 0 0 0 \n 8.9330 8.7155 9.4381 C 0 0 0 0 0 0 \n 10.0818 8.5674 8.6598 C 0 0 0 0 0 0 \n 7.5523 8.1741 12.6411 C 0 0 0 0 0 0 \n 7.6714 6.8166 12.3036 C 0 0 0 0 0 0 \n 7.4844 5.7965 13.2365 C 0 0 0 0 0 0 \n 7.1625 6.1083 14.5506 C 0 0 0 0 0 0 \n 7.0236 7.4434 14.9186 C 0 0 0 0 0 0 \n 7.2106 8.4659 13.9764 C 0 0 0 0 0 0 \n 6.9733 10.0840 14.5451 Cl 0 0 0 0 0 0 \n 7.9645 6.4480 11.0498 F 0 0 0 0 0 0 \n 10.3344 9.8019 12.6291 O 0 0 0 0 0 0 \n";
sdf = sdf + " 10.9166 11.0944 12.7999 C 0 0 0 0 0 0 \n 12.6776 9.4249 11.1118 O 0 0 0 0 0 0 \n 13.1027 8.2114 11.7369 C 0 0 0 0 0 0 \n 7.6556 7.8429 8.0276 H 0 0 0 0 0 0 \n 13.8654 9.7231 7.4043 H 0 0 0 0 0 0 \n 12.9924 10.6609 8.6210 H 0 0 0 0 0 0 \n 14.1748 9.3862 9.1073 H 0 0 0 0 0 0 \n 7.8674 10.2287 12.1190 H 0 0 0 0 0 0 \n 5.5882 9.2948 11.3001 H 0 0 0 0 0 0 \n 6.4736 10.4975 10.3559 H 0 0 0 0 0 0 \n 10.0130 8.2303 7.6289 H 0 0 0 0 0 0 \n 7.5891 4.7623 12.9216 H 0 0 0 0 0 0 \n 7.0138 5.3185 15.2821 H 0 0 0 0 0 0 \n 6.7624 7.6868 15.9464 H 0 0 0 0 0 0 \n 10.4765 11.5392 13.6977 H 0 0 0 0 0 0 \n 11.9941 11.0082 12.9659 H 0 0 0 0 0 0 \n 10.7087 11.7646 11.9576 H 0 0 0 0 0 0 \n 14.1002 8.3833 12.1521 H 0 0 0 0 0 0 \n 12.4375 7.9319 12.5609 H 0 0 0 0 0 0 \n 13.1751 7.3945 11.0104 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 3 1 0\n 3 4 2 0\n 3 13 1 0\n 4 5 1 0\n 4 24 1 0\n 5 6 2 0\n 5 22 1 0\n 6 7 1 0\n 6 12 1 0\n 7 8 1 0\n 7 14 1 0\n 7 30 1 0\n 8 9 1 0\n 8 31 1 0\n 8 32 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 26 1 0\n 12 13 2 0\n 13 33 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 21 1 0\n 16 17 2 0\n 16 34 1 0\n 17 18 1 0\n 17 35 1 0\n 18 19 2 0\n 18 36 1 0\n 19 20 1 0\n 22 23 1 0\n 23 37 1 0\n 23 38 1 0\n 23 39 1 0\n 24 25 1 0\n 25 40 1 0\n 25 41 1 0\n 25 42 1 0\nM END\n> <title>\n1258024\n> <dipole moment>\n4.475292\n> <xLogP>\n4.229000\n> <Point Group>\nC1\n> <Moments of Inertia>\n278.4588938.3 512.2119148.3 616.6762088.3 \n> <thermodynamics dE, dH, S, dG, CP>\n251.0609598.3 251.6533978.3 166.0123758.3 202.1567998.3 88.9277348.3 \n\n$$$$\n1469464\n PCMODEL v9.1 1.00000 0.00000\n\n 49 52 0 0 0 0 1 V2000\n 11.3136 9.2614 10.8774 C 0 0 0 0 0 0 \n 10.0423 8.6639 11.3583 C 0 0 0 0 0 0 \n 9.9271 8.0518 12.5200 N 0 0 0 0 0 0 \n 8.6233 7.6577 12.6194 C 0 0 0 0 0 0 \n 7.9033 8.0335 11.4888 C 0 0 0 0 0 0 \n 8.8336 8.6765 10.6865 N 0 0 0 0 0 0 \n 8.5408 9.2195 9.3605 C 0 0 0 0 0 0 \n 8.7385 10.7414 9.2286 C 0 0 0 0 0 0 \n 9.9387 11.1792 8.3956 C 0 0 0 0 0 0 \n 10.2448 10.3189 7.2628 N 0 0 0 0 0 0 \n 9.3362 9.2140 6.9794 C 0 0 0 0 0 0 \n 9.1488 8.3766 8.2314 C 0 0 0 0 0 0 \n 11.3802 10.6408 6.5167 C 0 0 0 0 0 0 \n 12.0330 11.6673 6.6989 O 0 0 0 0 0 0 \n 11.8212 9.7336 5.4388 C 0 0 0 0 0 0 \n 11.7126 10.1964 4.1212 C 0 0 0 0 0 0 \n 12.1410 9.3911 3.0695 C 0 0 0 0 0 0 \n";
sdf = sdf + " 12.6845 8.1357 3.3374 C 0 0 0 0 0 0 \n 12.8120 7.6828 4.6564 C 0 0 0 0 0 0 \n 12.3916 8.4817 5.7246 C 0 0 0 0 0 0 \n 12.4804 8.1261 7.0441 O 0 0 0 0 0 0 \n 13.2468 6.9710 7.3610 C 0 0 0 0 0 0 \n 6.5365 7.7442 11.3459 C 0 0 0 0 0 0 \n 5.9152 7.0559 12.3935 C 0 0 0 0 0 0 \n 6.6342 6.6788 13.5228 C 0 0 0 0 0 0 \n 7.9886 6.9680 13.6602 C 0 0 0 0 0 0 \n 6.0043 6.0177 14.5037 F 0 0 0 0 0 0 \n 12.1573 8.8455 11.4389 H 0 0 0 0 0 0 \n 11.3097 10.3415 11.0468 H 0 0 0 0 0 0 \n 11.5005 9.0570 9.8225 H 0 0 0 0 0 0 \n 7.4557 9.0956 9.2474 H 0 0 0 0 0 0 \n 8.7584 11.2365 10.2069 H 0 0 0 0 0 0 \n 7.8459 11.1383 8.7231 H 0 0 0 0 0 0 \n 9.7642 12.1923 8.0113 H 0 0 0 0 0 0 \n 10.8369 11.2451 9.0169 H 0 0 0 0 0 0 \n 9.6931 8.5880 6.1597 H 0 0 0 0 0 0 \n 8.3833 9.6465 6.6512 H 0 0 0 0 0 0 \n 10.1091 7.9414 8.5272 H 0 0 0 0 0 0 \n 8.4899 7.5262 8.0152 H 0 0 0 0 0 0 \n 11.3037 11.1842 3.9225 H 0 0 0 0 0 0 \n 12.0600 9.7441 2.0443 H 0 0 0 0 0 0 \n 13.0214 7.5071 2.5159 H 0 0 0 0 0 0 \n 13.2461 6.7005 4.8131 H 0 0 0 0 0 0 \n 13.2957 6.8930 8.4513 H 0 0 0 0 0 0 \n 12.7617 6.0649 6.9843 H 0 0 0 0 0 0 \n 14.2719 7.0574 6.9858 H 0 0 0 0 0 0 \n 5.9673 8.0343 10.4699 H 0 0 0 0 0 0 \n 4.8590 6.8081 12.3337 H 0 0 0 0 0 0 \n 8.5372 6.6692 14.5441 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 2 0\n 2 6 1 0\n 3 4 1 0\n 4 5 2 0\n 4 26 1 0\n 5 6 1 0\n 5 23 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 1 0\n 7 31 1 0\n 8 9 1 0\n 8 32 1 0\n 8 33 1 0\n 9 10 1 0\n 9 34 1 0\n 9 35 1 0\n 10 11 1 0\n 10 13 1 0\n 11 12 1 0\n 11 36 1 0\n 11 37 1 0\n 12 38 1 0\n 12 39 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 40 1 0\n 17 18 2 0\n 17 41 1 0\n 18 19 1 0\n 18 42 1 0\n 19 20 2 0\n 19 43 1 0\n 20 21 1 0\n 21 22 1 0\n 22 44 1 0\n 22 45 1 0\n 22 46 1 0\n 23 24 2 0\n 23 47 1 0\n 24 25 1 0\n 24 48 1 0\n 25 26 2 0\n 25 27 1 0\n 26 49 1 0\nM END\n> <title>\n1469464\n> <dipole moment>\n8.087344\n> <xLogP>\n6.551000\n> <Point Group>\nC1\n> <Moments of Inertia>\n176.6540688.3 1002.3424078.3 1033.6221928.3 \n> <thermodynamics dE, dH, S, dG, CP>\n302.6532298.3 303.2456368.3 167.5361338.3 253.2947398.3 93.5421838.3 \n\n$$$$\n1849738\n";
sdf = sdf + " PCMODEL v9.1 1.00000 0.00000\n\n 45 49 0 0 0 0 1 V2000\n 9.5780 7.6741 6.7165 C 0 0 0 0 0 0 \n 11.0117 7.2112 6.5443 C 0 0 0 0 0 0 \n 11.7245 8.2142 5.8090 O 0 0 0 0 0 0 \n 13.0335 7.9089 5.5707 C 0 0 0 0 0 0 \n 13.5828 6.8755 5.9325 O 0 0 0 0 0 0 \n 13.7228 8.9992 4.7840 C 0 0 0 0 0 0 \n 13.9010 10.5091 5.7771 S 0 0 0 0 0 0 \n 12.3377 11.1989 5.5406 C 0 0 0 0 0 0 \n 11.8451 11.5390 4.3592 N 0 0 0 0 0 0 \n 10.5399 11.9985 4.5398 N 0 0 0 0 0 0 \n 10.2896 11.9117 5.8204 C 0 0 0 0 0 0 \n 11.3870 11.4386 6.4577 N 0 0 0 0 0 0 \n 11.2709 11.2514 7.7837 C 0 0 0 0 0 0 \n 10.0574 11.5329 8.3595 C 0 0 0 0 0 0 \n 10.0437 11.2394 9.7681 C 0 0 0 0 0 0 \n 11.3402 10.9094 10.1608 C 0 0 0 0 0 0 \n 12.4400 10.7518 8.8574 S 0 0 0 0 0 0 \n 11.7842 10.7154 11.5760 C 0 0 0 0 0 0 \n 10.8265 11.4701 12.5048 C 0 0 0 0 0 0 \n 9.3786 11.0567 12.2285 C 0 0 0 0 0 0 \n 8.9061 11.3302 10.7711 C 0 0 0 0 0 0 \n 7.7764 10.3368 10.4644 C 0 0 0 0 0 0 \n 8.9652 12.0469 7.6860 C 0 0 0 0 0 0 \n 7.7629 12.4370 8.0360 N 0 0 0 0 0 0 \n 7.2324 12.8381 6.8224 C 0 0 0 0 0 0 \n 8.0464 12.7195 5.7603 N 0 0 0 0 0 0 \n 9.1164 12.2334 6.3574 N 0 0 0 0 0 0 \n 9.5395 8.6174 7.2691 H 0 0 0 0 0 0 \n 9.1105 7.8560 5.7433 H 0 0 0 0 0 0 \n 8.9903 6.9275 7.2579 H 0 0 0 0 0 0 \n 11.0297 6.2654 5.9914 H 0 0 0 0 0 0 \n 11.4763 7.0747 7.5272 H 0 0 0 0 0 0 \n 14.7261 8.6445 4.5256 H 0 0 0 0 0 0 \n 13.1906 9.1733 3.8437 H 0 0 0 0 0 0 \n 12.8031 11.0894 11.7268 H 0 0 0 0 0 0 \n 11.7801 9.6456 11.8164 H 0 0 0 0 0 0 \n 11.0824 11.2545 13.5482 H 0 0 0 0 0 0 \n 10.9317 12.5531 12.3619 H 0 0 0 0 0 0 \n 8.7067 11.5724 12.9256 H 0 0 0 0 0 0 \n 9.2891 9.9856 12.4570 H 0 0 0 0 0 0 \n 8.5093 12.3530 10.7335 H 0 0 0 0 0 0 \n 8.1443 9.3039 10.4842 H 0 0 0 0 0 0 \n 6.9749 10.4247 11.2062 H 0 0 0 0 0 0 \n 7.3287 10.4928 9.4813 H 0 0 0 0 0 0 \n 6.2256 13.2258 6.7190 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 2 32 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 33 1 0\n 6 34 1 0\n 7 8 1 0\n 8 9 2 0\n 8 12 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 11 27 1 0\n 12 13 1 0\n 13 14 2 0\n 13 17 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 16 18 1 0\n 18 19 1 0\n 18 35 1 0\n 18 36 1 0\n 19 20 1 0\n 19 37 1 0\n 19 38 1 0\n 20 21 1 0\n 20 39 1 0\n 20 40 1 0\n 21 22 1 0\n 21 41 1 0\n 22 42 1 0\n 22 43 1 0\n 22 44 1 0\n 23 24 2 0\n 23 27 1 0\n 24 25 1 0\n 25 26 2 0\n 25 45 1 0\n 26 27 1 0\nM END\n> <title>\n1849738\n";
sdf = sdf + "> <dipole moment>\n5.172757\n> <xLogP>\n12.279001\n> <Point Group>\nC1\n> <Moments of Inertia>\n345.3597418.3 562.7495738.3 696.5106818.3 \n> <thermodynamics dE, dH, S, dG, CP>\n328.3334668.3 328.9259038.3 170.2862858.3 278.1550298.3 93.1172108.3 \n\n$$$$\n2105942\n PCMODEL v9.1 1.00000 0.00000\n\n 51 56 0 0 0 0 1 V2000\n 9.1733 11.8640 7.0263 C 0 0 0 0 0 0 \n 10.5033 11.2302 6.6531 C 0 0 0 0 0 0 \n 11.3345 11.0726 7.8096 O 0 0 0 0 0 0 \n 10.6271 10.5610 8.8673 C 0 0 0 0 0 0 \n 9.2328 10.5197 8.9090 C 0 0 0 0 0 0 \n 8.4355 11.0092 7.9070 O 0 0 0 0 0 0 \n 8.5888 9.9548 10.0050 C 0 0 0 0 0 0 \n 9.3355 9.4558 11.0772 C 0 0 0 0 0 0 \n 10.7403 9.5136 11.0676 C 0 0 0 0 0 0 \n 11.3737 10.0763 9.9409 C 0 0 0 0 0 0 \n 11.6109 8.9846 12.2102 C 0 0 0 0 0 0 \n 12.2508 7.7325 11.8124 N 0 0 0 0 0 0 \n 11.4544 6.5903 11.9420 C 0 0 0 0 0 0 \n 11.7380 5.4467 11.1858 C 0 0 0 0 0 0 \n 10.9886 4.2777 11.3482 C 0 0 0 0 0 0 \n 9.9658 4.2297 12.2921 C 0 0 0 0 0 0 \n 9.7051 5.3460 13.0844 C 0 0 0 0 0 0 \n 10.4590 6.5142 12.9149 C 0 0 0 0 0 0 \n 10.2359 7.6829 13.7946 C 0 0 0 0 0 0 \n 9.4210 7.5590 14.7063 O 0 0 0 0 0 0 \n 10.9631 8.8469 13.5107 N 0 0 0 0 0 0 \n 10.8929 9.9896 14.3847 C 0 0 0 0 0 0 \n 10.9584 11.3058 13.8999 C 0 0 0 0 0 0 \n 10.9047 12.3965 14.7732 C 0 0 0 0 0 0 \n 10.8276 12.1955 16.1512 C 0 0 0 0 0 0 \n 10.7615 10.9023 16.6523 C 0 0 0 0 0 0 \n 10.7990 9.8115 15.7756 C 0 0 0 0 0 0 \n 10.8056 13.2176 17.0636 O 0 0 0 0 0 0 \n 11.1982 14.4597 16.4688 C 0 0 0 0 0 0 \n 10.5166 14.6517 15.1242 C 0 0 0 0 0 0 \n 10.9382 13.6432 14.1982 O 0 0 0 0 0 0 \n 12.6730 7.7969 10.8915 H 0 0 0 0 0 0 \n 8.5648 12.0218 6.1303 H 0 0 0 0 0 0 \n 9.3145 12.8342 7.5187 H 0 0 0 0 0 0 \n 10.3632 10.2461 6.1890 H 0 0 0 0 0 0 \n 11.0404 11.8684 5.9444 H 0 0 0 0 0 0 \n 7.5030 9.9131 10.0347 H 0 0 0 0 0 0 \n 8.7948 9.0364 11.9230 H 0 0 0 0 0 0 \n 12.4590 10.1367 9.8917 H 0 0 0 0 0 0 \n 12.4359 9.6970 12.3454 H 0 0 0 0 0 0 \n 12.5458 5.4563 10.4585 H 0 0 0 0 0 0 \n 11.2117 3.4019 10.7439 H 0 0 0 0 0 0 \n 9.3854 3.3200 12.4247 H 0 0 0 0 0 0 \n 8.9263 5.3004 13.8423 H 0 0 0 0 0 0 \n 11.0131 11.5283 12.8401 H 0 0 0 0 0 0 \n 10.6921 10.7336 17.7232 H 0 0 0 0 0 0 \n 10.7732 8.8139 16.2091 H 0 0 0 0 0 0 \n 10.9119 15.2618 17.1562 H 0 0 0 0 0 0 \n 12.2908 14.4681 16.3692 H 0 0 0 0 0 0 \n 10.7838 15.6242 14.6991 H 0 0 0 0 0 0 \n 9.4241 14.6074 15.2162 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 2 35 1 0\n 2 36 1 0\n 3 4 1 0\n 4 5 2 0\n 4 10 1 0\n 5 6 1 0\n 5 7 1 0\n 7 8 2 0\n 7 37 1 0\n 8 9 1 0\n 8 38 1 0\n 9 10 2 0\n 9 11 1 0\n 10 39 1 0\n 11 12 1 0\n 11 21 1 0\n 11 40 1 0\n 12 13 1 0\n 12 32 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 14 41 1 0\n 15 16 2 0\n 15 42 1 0\n 16 17 1 0\n 16 43 1 0\n 17 18 2 0\n";
sdf = sdf + " 17 44 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 23 45 1 0\n 24 25 2 0\n 24 31 1 0\n 25 26 1 0\n 25 28 1 0\n 26 27 2 0\n 26 46 1 0\n 27 47 1 0\n 28 29 1 0\n 29 30 1 0\n 29 48 1 0\n 29 49 1 0\n 30 31 1 0\n 30 50 1 0\n 30 51 1 0\nM END\n> <title>\n2105942\n> <dipole moment>\n6.347408\n> <xLogP>\n4.581000\n> <Point Group>\nC1\n> <Moments of Inertia>\n530.1484998.3 734.6507578.3 1151.5917978.3 \n> <thermodynamics dE, dH, S, dG, CP>\n352.9504708.3 353.5429088.3 164.1910258.3 304.5893558.3 97.3081448.3 \n\n$$$$\n9875\n PCMODEL v9.1 1.00000 0.00000\n\n 60 63 0 0 0 0 1 V2000\n 14.1607 12.3150 11.7781 C 0 0 0 0 0 0 \n 13.3544 11.0692 12.1326 C 0 0 0 0 0 0 \n 12.3666 10.6571 11.0381 C 0 0 0 0 0 0 \n 12.0892 9.1518 11.2384 C 0 0 0 0 0 0 \n 10.6150 8.7599 11.4921 C 0 0 0 0 0 0 \n 9.6889 9.1852 10.3918 C 0 0 0 0 0 0 \n 8.4549 9.6892 10.5530 C 0 0 0 0 0 0 \n 7.9427 10.0199 11.7651 C 0 0 0 0 0 0 \n 6.6363 10.3512 11.9093 C 0 0 0 0 0 0 \n 5.9838 10.6511 13.2123 C 0 0 0 0 0 0 \n 4.8039 10.9948 13.2289 O 0 0 0 0 0 0 \n 6.8025 10.5645 14.4702 C 0 0 0 0 0 0 \n 8.0120 9.6608 14.2743 C 0 0 0 0 0 0 \n 8.8573 10.0315 13.0165 C 0 0 0 0 0 0 \n 10.0410 8.9955 12.9098 C 0 0 0 0 0 0 \n 11.1444 9.1815 13.9663 C 0 0 0 0 0 0 \n 12.3644 8.3211 13.6715 C 0 0 0 0 0 0 \n 13.0883 8.6332 12.3259 C 0 0 0 0 0 0 \n 14.1695 9.7835 12.4019 C 0 0 0 0 0 0 \n 15.2486 9.6450 11.2725 C 0 0 0 0 0 0 \n 14.9535 9.4647 10.0873 O 0 0 0 0 0 0 \n 16.7062 9.7763 11.6510 C 0 0 0 0 0 0 \n 14.9518 9.7152 13.6223 O 0 0 0 0 0 0 \n 14.6928 10.3960 14.7646 C 0 0 0 0 0 0 \n 13.7491 11.1375 14.9791 O 0 0 0 0 0 0 \n 15.7596 10.0979 15.7753 C 0 0 0 0 0 0 \n 13.7187 7.2812 11.9011 C 0 0 0 0 0 0 \n 9.3678 11.4862 13.1906 C 0 0 0 0 0 0 \n 7.5346 9.8521 9.0673 Cl 0 0 0 0 0 0 \n 14.8860 12.5473 12.5642 H 0 0 0 0 0 0 \n 14.7020 12.2066 10.8333 H 0 0 0 0 0 0 \n 13.4947 13.1782 11.6714 H 0 0 0 0 0 0 \n 12.7576 11.3459 12.9996 H 0 0 0 0 0 0 \n 11.4687 11.2735 11.0484 H 0 0 0 0 0 0 \n 12.8064 10.8128 10.0449 H 0 0 0 0 0 0 \n 12.3608 8.6820 10.2803 H 0 0 0 0 0 0 \n 10.6339 7.6609 11.3903 H 0 0 0 0 0 0 \n 10.0322 8.9442 9.3854 H 0 0 0 0 0 0 \n 5.9289 10.3859 11.0863 H 0 0 0 0 0 0 \n 6.1721 10.1575 15.2685 H 0 0 0 0 0 0 \n 7.1027 11.5760 14.7611 H 0 0 0 0 0 0 \n 8.6254 9.7049 15.1818 H 0 0 0 0 0 0 \n 7.6599 8.6234 14.1854 H 0 0 0 0 0 0 \n 9.5817 8.0232 13.1587 H 0 0 0 0 0 0 \n 11.4454 10.2217 14.0599 H 0 0 0 0 0 0 \n 10.7524 8.8977 14.9505 H 0 0 0 0 0 0 \n 12.0089 7.2807 13.6684 H 0 0 0 0 0 0 \n 13.0617 8.3622 14.5133 H 0 0 0 0 0 0 \n 17.0019 8.9397 12.2886 H 0 0 0 0 0 0 \n 17.3204 9.7543 10.7457 H 0 0 0 0 0 0 \n 16.8777 10.7293 12.1570 H 0 0 0 0 0 0 \n 16.7362 10.3904 15.3810 H 0 0 0 0 0 0 \n 15.7471 9.0343 16.0255 H 0 0 0 0 0 0 \n 15.5676 10.6737 16.6854 H 0 0 0 0 0 0 \n 12.9628 6.4877 11.8620 H 0 0 0 0 0 0 \n 14.4947 6.9726 12.6104 H 0 0 0 0 0 0 \n 14.1654 7.3093 10.9039 H 0 0 0 0 0 0 \n 8.5629 12.2245 13.0946 H 0 0 0 0 0 0 \n";
sdf = sdf + " 10.1076 11.7538 12.4389 H 0 0 0 0 0 0 \n 9.8165 11.6443 14.1770 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 3 1 0\n 2 19 1 0\n 2 33 1 0\n 3 4 1 0\n 3 34 1 0\n 3 35 1 0\n 4 5 1 0\n 4 18 1 0\n 4 36 1 0\n 5 6 1 0\n 5 15 1 0\n 5 37 1 0\n 6 7 2 0\n 6 38 1 0\n 7 8 1 0\n 7 29 1 0\n 8 9 2 0\n 8 14 1 0\n 9 10 1 0\n 9 39 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 40 1 0\n 12 41 1 0\n 13 14 1 0\n 13 42 1 0\n 13 43 1 0\n 14 15 1 0\n 14 28 1 0\n 15 16 1 0\n 15 44 1 0\n 16 17 1 0\n 16 45 1 0\n 16 46 1 0\n 17 18 1 0\n 17 47 1 0\n 17 48 1 0\n 18 19 1 0\n 18 27 1 0\n 19 20 1 0\n 19 23 1 0\n 20 21 2 0\n 20 22 1 0\n 22 49 1 0\n 22 50 1 0\n 22 51 1 0\n 23 24 1 0\n 24 25 2 0\n 24 26 1 0\n 26 52 1 0\n 26 53 1 0\n 26 54 1 0\n 27 55 1 0\n 27 56 1 0\n 27 57 1 0\n 28 58 1 0\n 28 59 1 0\n 28 60 1 0\nM END\n> <title>\n9875\n> <MMFF energy>\n97.285123\n> <dipole moment>\n9.023193\n> <xLogP>\n8.705000\n> <Point Group>\nC1\n> <Moments of Inertia>\n280.9261478.3 861.1347668.3 999.9168708.3 \n> <thermodynamics dE, dH, S, dG, CP>\n430.6655588.3 431.2579658.3 177.7912458.3 378.2495128.3 110.6568228.3 \n\n$$$$\n693529\n PCMODEL v9.1 1.00000 0.00000\n\n 46 48 0 0 0 0 1 V2000\n 16.1545 10.2672 9.0295 C 0 0 0 0 0 0 \n 14.9260 9.5189 9.5154 C 0 0 0 0 0 0 \n 13.7891 10.0567 8.8427 O 0 0 0 0 0 0 \n 12.5756 9.4910 9.1210 C 0 0 0 0 0 0 \n 12.3399 8.4551 10.0252 C 0 0 0 0 0 0 \n 11.0409 7.9661 10.2073 C 0 0 0 0 0 0 \n 9.9673 8.5115 9.4999 C 0 0 0 0 0 0 \n 10.2069 9.5401 8.5899 C 0 0 0 0 0 0 \n 11.5028 10.0297 8.4059 C 0 0 0 0 0 0 \n 8.6741 7.9974 9.6578 N 0 0 0 0 0 0 \n 8.0013 8.4408 10.6756 C 0 0 0 0 0 0 \n 6.6287 7.9649 10.9650 C 0 0 0 0 0 0 \n 6.0382 7.0279 10.1046 C 0 0 0 0 0 0 \n 4.7523 6.5564 10.3583 C 0 0 0 0 0 0 \n";
sdf = sdf + " 4.0558 7.0172 11.4714 C 0 0 0 0 0 0 \n 4.6394 7.9530 12.3320 C 0 0 0 0 0 0 \n 5.9294 8.4412 12.0872 C 0 0 0 0 0 0 \n 6.5724 9.3559 12.8791 O 0 0 0 0 0 0 \n 5.8336 9.9404 13.9493 C 0 0 0 0 0 0 \n 6.6966 10.9926 14.5989 C 0 0 0 0 0 0 \n 7.4306 10.7030 15.7575 C 0 0 0 0 0 0 \n 8.2308 11.6815 16.3502 C 0 0 0 0 0 0 \n 8.3115 12.9537 15.7867 C 0 0 0 0 0 0 \n 7.5976 13.2481 14.6267 C 0 0 0 0 0 0 \n 6.7969 12.2717 14.0327 C 0 0 0 0 0 0 \n 16.0615 11.3383 9.2373 H 0 0 0 0 0 0 \n 17.0582 9.8899 9.5162 H 0 0 0 0 0 0 \n 16.2661 10.1613 7.9452 H 0 0 0 0 0 0 \n 14.8273 9.6571 10.5983 H 0 0 0 0 0 0 \n 15.0414 8.4546 9.2798 H 0 0 0 0 0 0 \n 13.1393 7.9999 10.5991 H 0 0 0 0 0 0 \n 10.8629 7.1483 10.9002 H 0 0 0 0 0 0 \n 9.3826 9.9561 8.0184 H 0 0 0 0 0 0 \n 11.6778 10.8315 7.6932 H 0 0 0 0 0 0 \n 8.4372 9.1893 11.3631 H 0 0 0 0 0 0 \n 6.5802 6.6622 9.2348 H 0 0 0 0 0 0 \n 4.2983 5.8297 9.6893 H 0 0 0 0 0 0 \n 3.0534 6.6465 11.6733 H 0 0 0 0 0 0 \n 4.0551 8.2740 13.1883 H 0 0 0 0 0 0 \n 5.5641 9.1766 14.6892 H 0 0 0 0 0 0 \n 4.9165 10.4153 13.5778 H 0 0 0 0 0 0 \n 7.3868 9.7122 16.2039 H 0 0 0 0 0 0 \n 8.7956 11.4497 17.2494 H 0 0 0 0 0 0 \n 8.9369 13.7138 16.2473 H 0 0 0 0 0 0 \n 7.6683 14.2368 14.1810 H 0 0 0 0 0 0 \n 6.2538 12.5110 13.1210 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 2 30 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 31 1 0\n 6 7 2 0\n 6 32 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 8 33 1 0\n 9 34 1 0\n 10 11 2 0\n 11 12 1 0\n 11 35 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 36 1 0\n 14 15 2 0\n 14 37 1 0\n 15 16 1 0\n 15 38 1 0\n 16 17 2 0\n 16 39 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 40 1 0\n 19 41 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 21 42 1 0\n 22 23 2 0\n 22 43 1 0\n 23 24 1 0\n 23 44 1 0\n 24 25 2 0\n 24 45 1 0\n 25 46 1 0\nM END\n> <title>\n693529\n> <dipole moment>\n4.599071\n> <xLogP>\n9.262001\n> <Point Group>\nC1\n> <Moments of Inertia>\n366.5277108.3 785.2421888.3 1086.3427738.3 \n> <thermodynamics dE, dH, S, dG, CP>\n323.1611638.3 323.7535718.3 171.7917488.3 272.5338758.3 86.7022258.3 \n\n$$$$\n1299470\n PCMODEL v9.1 1.00000 0.00000\n\n 39 41 0 0 0 0 1 V2000\n 12.4477 9.0256 11.4332 C 0 0 0 0 0 0 \n";
sdf = sdf + " 11.6496 8.6193 10.3738 C 0 0 0 0 0 0 \n 10.4962 9.3390 10.0527 C 0 0 0 0 0 0 \n 10.1021 10.4814 10.7892 C 0 0 0 0 0 0 \n 10.9291 10.8775 11.8714 C 0 0 0 0 0 0 \n 12.0913 10.1497 12.1742 C 0 0 0 0 0 0 \n 10.5803 11.9902 12.6494 C 0 0 0 0 0 0 \n 9.4204 12.7123 12.3859 C 0 0 0 0 0 0 \n 8.5927 12.3334 11.3358 C 0 0 0 0 0 0 \n 8.9178 11.2311 10.5248 C 0 0 0 0 0 0 \n 7.9329 10.8535 9.4312 C 0 0 0 0 0 0 \n 6.8412 9.8602 9.8237 C 0 0 0 0 0 0 \n 5.7538 9.8815 9.2516 O 0 0 0 0 0 0 \n 7.1691 8.9939 10.8622 N 0 0 0 0 0 0 \n 6.7576 7.6950 11.0936 C 0 0 0 0 0 0 \n 5.7189 6.7867 10.1552 S 0 0 0 0 0 0 \n 7.3161 7.0788 12.1927 N 0 0 0 0 0 0 \n 8.2089 7.6202 13.1434 C 0 0 0 0 0 0 \n 9.4239 6.9738 13.4336 C 0 0 0 0 0 0 \n 10.2862 7.5276 14.3898 C 0 0 0 0 0 0 \n 9.9285 8.7004 15.0635 C 0 0 0 0 0 0 \n 8.7116 9.3238 14.7916 C 0 0 0 0 0 0 \n 7.8506 8.7818 13.8395 C 0 0 0 0 0 0 \n 11.8129 6.8188 14.7863 Cl 0 0 0 0 0 0 \n 9.8396 5.5216 12.5794 Cl 0 0 0 0 0 0 \n 8.0178 9.2226 11.3535 H 0 0 0 0 0 0 \n 7.2189 6.0653 12.1882 H 0 0 0 0 0 0 \n 13.3478 8.4697 11.6842 H 0 0 0 0 0 0 \n 11.9238 7.7426 9.7914 H 0 0 0 0 0 0 \n 9.9099 8.9799 9.2103 H 0 0 0 0 0 0 \n 12.7318 10.4513 13.0008 H 0 0 0 0 0 0 \n 11.2141 12.3040 13.4766 H 0 0 0 0 0 0 \n 9.1634 13.5721 12.9998 H 0 0 0 0 0 0 \n 7.6864 12.9082 11.1488 H 0 0 0 0 0 0 \n 7.4306 11.7673 9.0865 H 0 0 0 0 0 0 \n 8.4546 10.4629 8.5512 H 0 0 0 0 0 0 \n 10.5953 9.1319 15.8068 H 0 0 0 0 0 0 \n 8.4327 10.2303 15.3246 H 0 0 0 0 0 0 \n 6.8920 9.2647 13.6572 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 3 4 2 0\n 3 30 1 0\n 4 5 1 0\n 4 10 1 0\n 5 6 2 0\n 5 7 1 0\n 6 31 1 0\n 7 8 2 0\n 7 32 1 0\n 8 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 34 1 0\n 10 11 1 0\n 11 12 1 0\n 11 35 1 0\n 11 36 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 26 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 17 27 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 19 25 1 0\n 20 21 2 0\n 20 24 1 0\n 21 22 1 0\n 21 37 1 0\n 22 23 2 0\n 22 38 1 0\n 23 39 1 0\nM END\n> <title>\n1299470\n> <MMFF energy>\n28.307863\n> <dipole moment>\n7.801915\n> <xLogP>\n7.456001\n> <Point Group>\nC1\n> <Moments of Inertia>\n365.4120188.3 462.9644788.3 639.2415778.3 \n> <thermodynamics dE, dH, S, dG, CP>\n222.7042548.3 223.2966928.3 159.8553168.3 175.6358188.3 84.1984948.3 \n\n$$$$\n1410180\n PCMODEL v9.1 1.00000 0.00000\n\n 49 51 0 0 0 0 1 V2000\n";
sdf = sdf + " 9.3737 4.9873 6.6248 C 0 0 0 0 0 0 \n 9.1725 5.7790 7.9228 C 0 0 0 0 0 0 \n 10.3130 5.4448 8.8891 C 0 0 0 0 0 0 \n 9.0476 7.2884 7.6138 C 0 0 0 0 0 0 \n 8.6363 8.1210 8.8539 C 0 0 0 0 0 0 \n 8.7238 9.5811 8.5262 C 0 0 0 0 0 0 \n 9.4668 9.9979 7.4388 C 0 0 0 0 0 0 \n 10.1858 9.0897 6.4942 C 0 0 0 0 0 0 \n 10.3001 7.7812 7.0911 O 0 0 0 0 0 0 \n 9.4447 11.6873 7.2457 S 0 0 0 0 0 0 \n 8.4527 11.8882 8.6214 C 0 0 0 0 0 0 \n 8.1483 10.6892 9.2208 C 0 0 0 0 0 0 \n 7.3245 10.7162 10.4139 C 0 0 0 0 0 0 \n 6.9929 9.6778 10.9809 O 0 0 0 0 0 0 \n 6.9479 11.9990 10.8354 N 0 0 0 0 0 0 \n 7.3273 13.1268 10.1044 C 0 0 0 0 0 0 \n 8.0480 13.1118 9.0258 N 0 0 0 0 0 0 \n 6.7760 14.7002 10.6551 S 0 0 0 0 0 0 \n 8.3201 15.6448 10.5527 C 0 0 0 0 0 0 \n 9.2126 15.3598 11.7375 C 0 0 0 0 0 0 \n 9.0902 16.0279 12.8980 C 0 0 0 0 0 0 \n 10.2916 14.3312 11.5392 C 0 0 0 0 0 0 \n 6.1306 12.0525 12.0448 C 0 0 0 0 0 0 \n 7.0253 12.2537 13.2377 C 0 0 0 0 0 0 \n 7.4324 11.2710 14.0527 C 0 0 0 0 0 0 \n 10.3153 5.2527 6.1324 H 0 0 0 0 0 0 \n 9.3914 3.9107 6.8266 H 0 0 0 0 0 0 \n 8.5565 5.1787 5.9213 H 0 0 0 0 0 0 \n 8.2312 5.4411 8.3749 H 0 0 0 0 0 0 \n 11.2821 5.7753 8.5011 H 0 0 0 0 0 0 \n 10.3719 4.3631 9.0537 H 0 0 0 0 0 0 \n 10.1596 5.9091 9.8672 H 0 0 0 0 0 0 \n 8.2819 7.4122 6.8338 H 0 0 0 0 0 0 \n 9.3164 7.9379 9.6926 H 0 0 0 0 0 0 \n 7.6229 7.8454 9.1634 H 0 0 0 0 0 0 \n 9.6450 8.9984 5.5460 H 0 0 0 0 0 0 \n 11.1997 9.4463 6.2887 H 0 0 0 0 0 0 \n 8.0420 16.7056 10.5554 H 0 0 0 0 0 0 \n 8.8436 15.4812 9.6053 H 0 0 0 0 0 0 \n 8.3246 16.7859 13.0386 H 0 0 0 0 0 0 \n 9.7478 15.8334 13.7401 H 0 0 0 0 0 0 \n 10.9683 14.2782 12.3988 H 0 0 0 0 0 0 \n 10.8964 14.5771 10.6603 H 0 0 0 0 0 0 \n 9.8605 13.3363 11.4000 H 0 0 0 0 0 0 \n 5.3888 12.8544 11.9945 H 0 0 0 0 0 0 \n 5.5539 11.1262 12.1546 H 0 0 0 0 0 0 \n 7.3402 13.2732 13.4495 H 0 0 0 0 0 0 \n 7.1463 10.2359 13.8842 H 0 0 0 0 0 0 \n 8.0731 11.4817 14.9035 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 4 1 0\n 2 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 5 1 0\n 4 9 1 0\n 4 33 1 0\n 5 6 1 0\n 5 34 1 0\n 5 35 1 0\n 6 7 2 0\n 6 12 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 1 0\n 8 36 1 0\n 8 37 1 0\n 10 11 1 0\n 11 12 2 0\n 11 17 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 23 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 38 1 0\n 19 39 1 0\n 20 21 2 0\n 20 22 1 0\n 21 40 1 0\n 21 41 1 0\n 22 42 1 0\n 22 43 1 0\n 22 44 1 0\n 23 24 1 0\n 23 45 1 0\n 23 46 1 0\n 24 25 2 0\n 24 47 1 0\n 25 48 1 0\n 25 49 1 0\n";
sdf = sdf + "M END\n> <title>\n1410180\n> <dipole moment>\n1.914088\n> <xLogP>\n7.548000\n> <Point Group>\nC1\n> <Moments of Inertia>\n221.5150458.3 822.6549078.3 928.8826908.3 \n> <thermodynamics dE, dH, S, dG, CP>\n239.7519388.3 240.3443608.3 171.7245038.3 189.1446998.3 95.9920508.3 \n\n$$$$\n1696537\n PCMODEL v9.1 1.00000 0.00000\n\n 39 42 0 0 0 0 1 V2000\n 14.6662 8.3373 4.8767 C 0 0 0 0 0 0 \n 13.6877 8.4545 3.8879 C 0 0 0 0 0 0 \n 12.4080 8.9055 4.2182 C 0 0 0 0 0 0 \n 12.1083 9.2411 5.5388 C 0 0 0 0 0 0 \n 13.0862 9.1229 6.5238 C 0 0 0 0 0 0 \n 14.3674 8.6711 6.1985 C 0 0 0 0 0 0 \n 12.7502 9.4791 7.9033 C 0 0 0 0 0 0 \n 13.5495 9.3567 8.8249 O 0 0 0 0 0 0 \n 11.3752 9.9901 8.1172 C 0 0 0 0 0 0 \n 10.5061 10.0480 7.0906 C 0 0 0 0 0 0 \n 10.8320 9.6792 5.7926 O 0 0 0 0 0 0 \n 9.1222 10.5413 7.2009 C 0 0 0 0 0 0 \n 8.0722 9.7596 7.7106 C 0 0 0 0 0 0 \n 6.7822 10.2863 7.8151 C 0 0 0 0 0 0 \n 6.5382 11.5974 7.4131 C 0 0 0 0 0 0 \n 7.5680 12.3870 6.9066 C 0 0 0 0 0 0 \n 8.8569 11.8605 6.8004 C 0 0 0 0 0 0 \n 4.9516 12.2488 7.5457 Cl 0 0 0 0 0 0 \n 8.3194 8.1270 8.2245 Cl 0 0 0 0 0 0 \n 11.0282 10.3792 9.4189 O 0 0 0 0 0 0 \n 11.4168 11.6645 9.6622 C 0 0 0 0 0 0 \n 11.8762 12.4603 8.8557 O 0 0 0 0 0 0 \n 11.1433 12.0113 11.0740 C 0 0 0 0 0 0 \n 11.3297 13.3275 11.4775 C 0 0 0 0 0 0 \n 11.0984 13.7732 12.7379 N 0 0 0 0 0 0 \n 10.6715 12.8606 13.6371 C 0 0 0 0 0 0 \n 10.4629 11.5242 13.3350 C 0 0 0 0 0 0 \n 10.7030 11.0925 12.0313 C 0 0 0 0 0 0 \n 15.6628 7.9871 4.6177 H 0 0 0 0 0 0 \n 13.9230 8.1951 2.8581 H 0 0 0 0 0 0 \n 11.6487 8.9958 3.4456 H 0 0 0 0 0 0 \n 15.1317 8.5812 6.9677 H 0 0 0 0 0 0 \n 5.9719 9.6778 8.2081 H 0 0 0 0 0 0 \n 7.3773 13.4114 6.5957 H 0 0 0 0 0 0 \n 9.6577 12.4883 6.4107 H 0 0 0 0 0 0 \n 11.6778 14.0904 10.7845 H 0 0 0 0 0 0 \n 10.4975 13.2432 14.6392 H 0 0 0 0 0 0 \n 10.1234 10.8330 14.0990 H 0 0 0 0 0 0 \n 10.5490 10.0455 11.7840 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 29 1 0\n 2 3 1 0\n 2 30 1 0\n 3 4 2 0\n 3 31 1 0\n 4 5 1 0\n 4 11 1 0\n 5 6 2 0\n 5 7 1 0\n 6 32 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 2 0\n 9 20 1 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 19 1 0\n 14 15 2 0\n 14 33 1 0\n 15 16 1 0\n 15 18 1 0\n 16 17 2 0\n 16 34 1 0\n 17 35 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 24 36 1 0\n 25 26 2 0\n 26 27 1 0\n 26 37 1 0\n 27 28 2 0\n 27 38 1 0\n 28 39 1 0\n";
sdf = sdf + "M END\n> <title>\n1696537\n> <dipole moment>\n3.330312\n> <xLogP>\n8.198000\n> <Point Group>\nC1\n> <Moments of Inertia>\n500.7606818.3 661.2055058.3 994.3415538.3 \n> <thermodynamics dE, dH, S, dG, CP>\n281.3108838.3 281.9033208.3 169.6525578.3 231.3214118.3 88.2274098.3 \n\n$$$$\n1864487\n PCMODEL v9.1 1.00000 0.00000\n\n 29 29 0 0 0 0 1 V2000\n 4.2765 5.1021 4.5873 C 0 0 0 0 0 0 \n 5.1382 4.2679 3.8036 O 0 0 0 0 0 0 \n 6.4754 4.4547 3.7155 C 0 0 0 0 0 0 \n 7.1224 3.8107 2.8841 O 0 0 0 0 0 0 \n 7.1627 5.4964 4.6263 C 0 0 0 0 0 0 \n 8.6555 5.5729 4.2475 C 0 0 0 0 0 0 \n 9.4789 4.3808 4.6746 C 0 0 0 0 0 0 \n 10.1792 4.3758 5.6769 O 0 0 0 0 0 0 \n 9.3909 3.3064 3.8652 O 0 0 0 0 0 0 \n 6.9036 5.2021 6.0512 N 0 0 0 0 0 0 \n 6.6513 6.3930 6.8745 C 0 0 0 0 0 0 \n 7.8494 7.2465 7.0708 C 0 0 0 0 0 0 \n 8.1376 8.5651 6.7847 C 0 0 0 0 0 0 \n 9.4729 8.7805 7.2056 C 0 0 0 0 0 0 \n 9.9097 7.5844 7.7246 C 0 0 0 0 0 0 \n 8.9270 6.6512 7.6554 O 0 0 0 0 0 0 \n 8.6950 3.3788 3.1665 H 0 0 0 0 0 0 \n 7.6981 4.7066 6.4722 H 0 0 0 0 0 0 \n 3.2586 4.9683 4.2093 H 0 0 0 0 0 0 \n 4.2908 4.7811 5.6314 H 0 0 0 0 0 0 \n 4.5311 6.1592 4.4828 H 0 0 0 0 0 0 \n 6.7228 6.4605 4.3392 H 0 0 0 0 0 0 \n 8.7870 5.7091 3.1663 H 0 0 0 0 0 0 \n 9.1176 6.4587 4.6971 H 0 0 0 0 0 0 \n 6.3058 6.0525 7.8578 H 0 0 0 0 0 0 \n 5.8275 6.9804 6.4536 H 0 0 0 0 0 0 \n 7.4709 9.2815 6.3257 H 0 0 0 0 0 0 \n 10.0498 9.6921 7.1387 H 0 0 0 0 0 0 \n 10.8414 7.2475 8.1582 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 19 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 10 1 0\n 5 22 1 0\n 6 7 1 0\n 6 23 1 0\n 6 24 1 0\n 7 8 2 0\n 7 9 1 0\n 9 17 1 0\n 10 11 1 0\n 10 18 1 0\n 11 12 1 0\n 11 25 1 0\n 11 26 1 0\n 12 13 2 0\n 12 16 1 0\n 13 14 1 0\n 13 27 1 0\n 14 15 2 0\n 14 28 1 0\n 15 16 1 0\n 15 29 1 0\nM END\n> <title>\n1864487\n> <dipole moment>\n8.405859\n> <xLogP>\n0.377000\n> <Point Group>\nC1\n> <Moments of Inertia>\n107.9958048.3 213.3925028.3 288.5150768.3 \n> <thermodynamics dE, dH, S, dG, CP>\n172.1556708.3 172.7480938.3 128.8905038.3 134.3193978.3 58.3232198.3 \n\n$$$$\n314061\n PCMODEL v9.1 1.00000 0.00000\n\n 59 61 0 0 0 0 1 V2000\n 115.5496 10.0814 8.5484 C 0 0 0 0 0 0 \n 115.3609 10.9473 7.3050 C 0 0 0 0 0 0 \n 116.2133 10.4715 6.1420 C 0 0 0 0 0 0 \n 115.8248 9.0568 5.7695 C 0 0 0 0 0 0 \n";
sdf = sdf + " 115.8634 8.6842 4.5953 O 0 0 0 0 0 0 \n 115.3754 8.1298 6.8992 C 0 0 0 0 0 0 \n 115.9335 8.6273 8.2454 C 0 0 0 0 0 0 \n 115.6392 6.6252 6.5622 C 0 0 0 0 0 0 \n 117.0721 6.1615 6.2264 C 0 0 0 0 0 0 \n 118.2115 6.9782 6.2621 C 0 0 0 0 0 0 \n 119.4755 6.4752 5.9293 C 0 0 0 0 0 0 \n 119.6287 5.1458 5.5505 C 0 0 0 0 0 0 \n 118.5175 4.3147 5.4982 C 0 0 0 0 0 0 \n 117.2576 4.8169 5.8294 C 0 0 0 0 0 0 \n 115.1051 5.7774 7.7702 C 0 0 0 0 0 0 \n 115.8433 5.4823 8.7179 O 0 0 0 0 0 0 \n 113.6700 5.3430 7.8707 C 0 0 0 0 0 0 \n 112.6296 5.8711 7.0986 C 0 0 0 0 0 0 \n 111.3160 5.4197 7.2706 C 0 0 0 0 0 0 \n 111.0263 4.4416 8.2188 C 0 0 0 0 0 0 \n 112.0487 3.9116 8.9994 C 0 0 0 0 0 0 \n 113.3603 4.3604 8.8273 C 0 0 0 0 0 0 \n 114.8907 6.3190 5.3714 O 0 0 0 0 0 0 \n 120.4366 5.6585 1.9872 C 0 0 0 0 0 0 \n 119.7293 4.4680 1.8415 C 0 0 0 0 0 0 \n 120.4105 3.2700 1.6030 C 0 0 0 0 0 0 \n 121.8059 3.2471 1.4816 C 0 0 0 0 0 0 \n 122.5032 4.4526 1.6606 C 0 0 0 0 0 0 \n 121.8255 5.6512 1.9016 C 0 0 0 0 0 0 \n 122.5578 2.0533 1.3099 N 0 0 0 0 0 0 \n 121.8837 0.8656 0.9687 N 0 0 0 0 0 0 \n 115.3306 6.8119 4.6443 H 0 0 0 0 0 0 \n 123.3888 2.2593 0.7465 H 0 0 0 0 0 0 \n 121.2529 0.6064 1.7323 H 0 0 0 0 0 0 \n 122.5488 0.0900 0.9179 H 0 0 0 0 0 0 \n 114.6229 10.1039 9.1351 H 0 0 0 0 0 0 \n 116.3239 10.5199 9.1900 H 0 0 0 0 0 0 \n 114.3034 10.9183 7.0115 H 0 0 0 0 0 0 \n 115.5902 11.9919 7.5439 H 0 0 0 0 0 0 \n 117.2783 10.4903 6.3945 H 0 0 0 0 0 0 \n 116.0491 11.1193 5.2745 H 0 0 0 0 0 0 \n 114.2868 8.2767 6.9393 H 0 0 0 0 0 0 \n 115.5724 8.0122 9.0759 H 0 0 0 0 0 0 \n 117.0248 8.5545 8.2660 H 0 0 0 0 0 0 \n 118.1652 8.0239 6.5374 H 0 0 0 0 0 0 \n 120.3445 7.1277 5.9628 H 0 0 0 0 0 0 \n 120.6098 4.7604 5.2847 H 0 0 0 0 0 0 \n 118.6281 3.2770 5.1952 H 0 0 0 0 0 0 \n 116.4026 4.1437 5.7736 H 0 0 0 0 0 0 \n 112.7997 6.6335 6.3464 H 0 0 0 0 0 0 \n 110.5181 5.8328 6.6578 H 0 0 0 0 0 0 \n 110.0049 4.0925 8.3480 H 0 0 0 0 0 0 \n 111.8299 3.1487 9.7423 H 0 0 0 0 0 0 \n 114.1460 3.9322 9.4483 H 0 0 0 0 0 0 \n 119.9035 6.5852 2.1831 H 0 0 0 0 0 0 \n 118.6453 4.4682 1.9235 H 0 0 0 0 0 0 \n 119.8301 2.3592 1.4959 H 0 0 0 0 0 0 \n 123.5892 4.4649 1.6188 H 0 0 0 0 0 0 \n 122.3834 6.5746 2.0301 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 7 1 0\n 1 36 1 0\n 1 37 1 0\n 2 3 1 0\n 2 38 1 0\n 2 39 1 0\n 3 4 1 0\n 3 40 1 0\n 3 41 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 1 0\n 6 42 1 0\n 7 43 1 0\n 7 44 1 0\n 8 9 1 0\n 8 15 1 0\n 8 23 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 45 1 0\n 11 12 2 0\n 11 46 1 0\n 12 13 1 0\n 12 47 1 0\n 13 14 2 0\n 13 48 1 0\n 14 49 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 50 1 0\n 19 20 2 0\n 19 51 1 0\n 20 21 1 0\n 20 52 1 0\n 21 22 2 0\n 21 53 1 0\n 22 54 1 0\n 23 32 1 0\n";
sdf = sdf + " 24 25 2 0\n 24 29 1 0\n 24 55 1 0\n 25 26 1 0\n 25 56 1 0\n 26 27 2 0\n 26 57 1 0\n 27 28 1 0\n 27 30 1 0\n 28 29 2 0\n 28 58 1 0\n 29 59 1 0\n 30 31 1 0\n 30 33 1 0\n 31 34 1 0\n 31 35 1 0\nM END\n> <title>\n314061\n> <dipole moment>\n3.419538\n> <xLogP>\n9.160001\n> <Point Group>\nC1\n> <Moments of Inertia>\n384.2948308.3 1325.3161628.3 1554.7938238.3 \n> <thermodynamics dE, dH, S, dG, CP>\n469.4645088.3 470.0569158.3 209.3221748.3 407.6475228.3 113.4484108.3 \n\n$$$$\n1277924\n PCMODEL v9.1 1.00000 0.00000\n\n 45 47 0 0 0 0 1 V2000\n 10.1752 10.8280 11.0947 C 0 0 0 0 0 0 \n 9.6231 9.4353 11.4295 C 0 0 0 0 0 0 \n 9.0663 9.4225 12.7582 O 0 0 0 0 0 0 \n 7.9937 10.3778 12.8737 C 0 0 0 0 0 0 \n 8.4928 11.7961 12.5662 C 0 0 0 0 0 0 \n 9.1099 11.8256 11.2372 N 0 0 0 0 0 0 \n 8.3931 12.3810 10.1841 C 0 0 0 0 0 0 \n 7.3471 13.0094 10.3703 O 0 0 0 0 0 0 \n 8.9661 12.2681 8.7686 C 0 0 0 0 0 0 \n 9.0070 10.9141 8.3426 O 0 0 0 0 0 0 \n 9.3916 10.6494 7.0578 C 0 0 0 0 0 0 \n 9.4792 9.2971 6.6911 C 0 0 0 0 0 0 \n 9.8717 8.9111 5.4036 C 0 0 0 0 0 0 \n 10.1879 9.8923 4.4716 C 0 0 0 0 0 0 \n 10.1148 11.2410 4.8154 C 0 0 0 0 0 0 \n 9.7175 11.6189 6.1045 C 0 0 0 0 0 0 \n 10.7271 9.3940 2.7309 Br 0 0 0 0 0 0 \n 9.1796 8.2355 7.6742 C 0 0 0 0 0 0 \n 8.0334 8.1177 8.0792 O 0 0 0 0 0 0 \n 10.2873 7.4828 8.0190 N 0 0 0 0 0 0 \n 10.3404 6.4149 8.9369 C 0 0 0 0 0 0 \n 11.5977 5.8468 9.1844 C 0 0 0 0 0 0 \n 11.7360 4.7855 10.0842 C 0 0 0 0 0 0 \n 10.6151 4.2865 10.7412 C 0 0 0 0 0 0 \n 9.3607 4.8402 10.5036 C 0 0 0 0 0 0 \n 9.2242 5.9021 9.6018 C 0 0 0 0 0 0 \n 10.7825 2.9803 11.8469 Cl 0 0 0 0 0 0 \n 11.1679 7.7482 7.5954 H 0 0 0 0 0 0 \n 10.6310 10.8454 10.1045 H 0 0 0 0 0 0 \n 10.9529 11.0984 11.8191 H 0 0 0 0 0 0 \n 8.8486 9.1281 10.7184 H 0 0 0 0 0 0 \n 10.4284 8.6954 11.4005 H 0 0 0 0 0 0 \n 7.6138 10.3276 13.8986 H 0 0 0 0 0 0 \n 7.1835 10.0846 12.1959 H 0 0 0 0 0 0 \n 7.6737 12.5162 12.6498 H 0 0 0 0 0 0 \n 9.2716 12.0813 13.2831 H 0 0 0 0 0 0 \n 9.9688 12.7114 8.7664 H 0 0 0 0 0 0 \n 8.3073 12.8524 8.1145 H 0 0 0 0 0 0 \n 9.9122 7.8581 5.1362 H 0 0 0 0 0 0 \n 10.3596 12.0105 4.0861 H 0 0 0 0 0 0 \n 9.6716 12.6813 6.3245 H 0 0 0 0 0 0 \n 12.4876 6.2199 8.6841 H 0 0 0 0 0 0 \n 12.7170 4.3548 10.2662 H 0 0 0 0 0 0 \n 8.4811 4.4558 11.0137 H 0 0 0 0 0 0 \n 8.2284 6.3053 9.4425 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 2 31 1 0\n 2 32 1 0\n 3 4 1 0\n 4 5 1 0\n 4 33 1 0\n 4 34 1 0\n 5 6 1 0\n 5 35 1 0\n 5 36 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 9 37 1 0\n 9 38 1 0\n";
sdf = sdf + " 10 11 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 18 1 0\n 13 14 2 0\n 13 39 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 2 0\n 15 40 1 0\n 16 41 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 20 28 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 22 42 1 0\n 23 24 2 0\n 23 43 1 0\n 24 25 1 0\n 24 27 1 0\n 25 26 2 0\n 25 44 1 0\n 26 45 1 0\nM END\n> <title>\n1277924\n> <MMFF energy>\n98.009956\n> <dipole moment>\n8.403426\n> <xLogP>\n3.901000\n> <Point Group>\nC1\n> <Moments of Inertia>\n597.8594978.3 940.8202518.3 1468.2788098.3 \n> <thermodynamics dE, dH, S, dG, CP>\n328.8816538.3 329.4740608.3 179.1610418.3 276.0572208.3 93.0114148.3 \n\n$$$$\n1805909\n PCMODEL v9.1 1.00000 0.00000\n\n 58 62 0 0 0 0 1 V2000\n 13.4153 10.1592 10.4797 C 0 0 0 0 0 0 \n 12.4336 10.1104 11.6396 C 0 0 0 0 0 0 \n 11.2386 10.7445 11.6066 C 0 0 0 0 0 0 \n 10.4080 10.6736 12.6716 C 0 0 0 0 0 0 \n 9.1471 11.3130 12.7029 C 0 0 0 0 0 0 \n 8.3001 11.2359 13.8154 C 0 0 0 0 0 0 \n 8.6892 10.5133 14.9339 C 0 0 0 0 0 0 \n 9.9222 9.8727 14.9323 C 0 0 0 0 0 0 \n 10.7657 9.9538 13.8151 C 0 0 0 0 0 0 \n 11.9409 9.2785 13.9503 O 0 0 0 0 0 0 \n 12.8951 9.2975 12.8750 C 0 0 0 0 0 0 \n 14.1560 10.0388 13.4418 C 0 0 0 0 0 0 \n 15.4613 9.7214 13.0075 C 0 0 0 0 0 0 \n 16.5771 10.4085 13.4920 C 0 0 0 0 0 0 \n 16.4146 11.4405 14.4109 C 0 0 0 0 0 0 \n 15.1379 11.7894 14.8413 C 0 0 0 0 0 0 \n 14.0213 11.1006 14.3593 C 0 0 0 0 0 0 \n 13.2216 7.8827 12.5020 N 0 0 0 0 0 0 \n 12.2040 7.1729 11.7117 C 0 0 0 0 0 0 \n 11.0570 6.5459 12.5044 C 0 0 0 0 0 0 \n 11.5808 5.6407 13.6086 C 0 0 0 0 0 0 \n 12.5944 6.3782 14.4694 C 0 0 0 0 0 0 \n 13.6852 7.0378 13.6195 C 0 0 0 0 0 0 \n 10.8830 11.4997 10.4404 C 0 0 0 0 0 0 \n 10.5776 12.1298 9.4632 C 0 0 0 0 0 0 \n 10.2103 12.8736 8.2990 C 0 0 0 0 0 0 \n 9.6759 12.2155 7.1888 C 0 0 0 0 0 0 \n 9.3183 12.9421 6.0513 C 0 0 0 0 0 0 \n 9.4942 14.3255 6.0235 C 0 0 0 0 0 0 \n 10.0272 14.9842 7.1316 C 0 0 0 0 0 0 \n 10.3854 14.2589 8.2697 C 0 0 0 0 0 0 \n 12.9377 10.3733 9.5194 H 0 0 0 0 0 0 \n 13.9266 9.2021 10.3400 H 0 0 0 0 0 0 \n 14.1717 10.9308 10.6550 H 0 0 0 0 0 0 \n 8.7914 11.8937 11.8531 H 0 0 0 0 0 0 \n 7.3388 11.7434 13.8001 H 0 0 0 0 0 0 \n 8.0386 10.4479 15.8012 H 0 0 0 0 0 0 \n 10.2368 9.3027 15.8030 H 0 0 0 0 0 0 \n 15.6163 8.9253 12.2816 H 0 0 0 0 0 0 \n 17.5716 10.1375 13.1477 H 0 0 0 0 0 0 \n 17.2815 11.9761 14.7877 H 0 0 0 0 0 0 \n 15.0067 12.6013 15.5519 H 0 0 0 0 0 0 \n 13.0383 11.4079 14.7089 H 0 0 0 0 0 0 \n 12.7232 6.3631 11.1800 H 0 0 0 0 0 0 \n 11.7892 7.7906 10.9091 H 0 0 0 0 0 0 \n 10.4139 7.3206 12.9309 H 0 0 0 0 0 0 \n 10.4260 5.9594 11.8263 H 0 0 0 0 0 0 \n 12.0548 4.7577 13.1625 H 0 0 0 0 0 0 \n 10.7514 5.2803 14.2268 H 0 0 0 0 0 0 \n 12.0827 7.1231 15.0872 H 0 0 0 0 0 0 \n 13.0585 5.6704 15.1665 H 0 0 0 0 0 0 \n 14.3712 7.5687 14.2871 H 0 0 0 0 0 0 \n";
sdf = sdf + " 14.2953 6.2368 13.1795 H 0 0 0 0 0 0 \n 9.5365 11.1373 7.2025 H 0 0 0 0 0 0 \n 8.9038 12.4287 5.1875 H 0 0 0 0 0 0 \n 9.2163 14.8906 5.1373 H 0 0 0 0 0 0 \n 10.1652 16.0621 7.1093 H 0 0 0 0 0 0 \n 10.8017 14.7793 9.1288 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 2 0\n 2 11 1 0\n 3 4 1 0\n 3 24 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 35 1 0\n 6 7 2 0\n 6 36 1 0\n 7 8 1 0\n 7 37 1 0\n 8 9 2 0\n 8 38 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 18 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 39 1 0\n 14 15 2 0\n 14 40 1 0\n 15 16 1 0\n 15 41 1 0\n 16 17 2 0\n 16 42 1 0\n 17 43 1 0\n 18 19 1 0\n 18 23 1 0\n 19 20 1 0\n 19 44 1 0\n 19 45 1 0\n 20 21 1 0\n 20 46 1 0\n 20 47 1 0\n 21 22 1 0\n 21 48 1 0\n 21 49 1 0\n 22 23 1 0\n 22 50 1 0\n 22 51 1 0\n 23 52 1 0\n 23 53 1 0\n 24 25 3 0\n 25 26 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 27 54 1 0\n 28 29 2 0\n 28 55 1 0\n 29 30 1 0\n 29 56 1 0\n 30 31 2 0\n 30 57 1 0\n 31 58 1 0\nM END\n> <title>\n1805909\n> <dipole moment>\n1.265007\n> <xLogP>\n10.612000\n> <Point Group>\nC1\n> <Moments of Inertia>\n405.0296028.3 944.2832648.3 1039.9869388.3 \n> <thermodynamics dE, dH, S, dG, CP>\n377.4412548.3 378.0336618.3 177.7841038.3 325.0273448.3 105.0740668.3 \n\n$$$$\n641605\n PCMODEL v9.1 1.00000 0.00000\n\n 37 37 0 0 0 0 1 V2000\n 14.8855 6.0977 11.8526 C 0 0 0 0 0 0 \n 13.7065 6.8604 12.0612 O 0 0 0 0 0 0 \n 13.0245 7.3148 10.9649 C 0 0 0 0 0 0 \n 13.3554 7.1803 9.6136 C 0 0 0 0 0 0 \n 12.5188 7.7147 8.6281 C 0 0 0 0 0 0 \n 11.3489 8.3920 8.9837 C 0 0 0 0 0 0 \n 11.0057 8.5520 10.3279 C 0 0 0 0 0 0 \n 11.8469 7.9993 11.3040 C 0 0 0 0 0 0 \n 9.7718 9.2335 10.7559 C 0 0 0 0 0 0 \n 9.1122 10.2030 10.0977 C 0 0 0 0 0 0 \n 7.8797 10.8666 10.5740 C 0 0 0 0 0 0 \n 7.3011 11.7220 9.9217 O 0 0 0 0 0 0 \n 7.4937 10.4082 11.7843 O 0 0 0 0 0 0 \n";
sdf = sdf + " 6.3286 11.0385 12.3428 C 0 0 0 0 0 0 \n 5.0423 10.4785 11.7233 C 0 0 0 0 0 0 \n 4.8087 9.0273 12.1415 C 0 0 0 0 0 0 \n 5.3797 8.0669 11.6487 O 0 0 0 0 0 0 \n 3.8786 8.9083 13.1197 O 0 0 0 0 0 0 \n 3.9059 11.2823 12.0796 O 0 0 0 0 0 0 \n 6.3390 10.8503 13.8557 C 0 0 0 0 0 0 \n 5.3617 10.7187 14.5781 O 0 0 0 0 0 0 \n 7.5743 10.8923 14.3977 O 0 0 0 0 0 0 \n 14.4899 6.5306 9.2144 O 0 0 0 0 0 0 \n 3.6518 9.7995 13.4804 H 0 0 0 0 0 0 \n 3.2070 11.0894 11.4247 H 0 0 0 0 0 0 \n 7.4345 10.7624 15.3594 H 0 0 0 0 0 0 \n 14.5365 6.5351 8.2447 H 0 0 0 0 0 0 \n 15.2589 5.7949 12.8362 H 0 0 0 0 0 0 \n 14.6751 5.1814 11.2921 H 0 0 0 0 0 0 \n 15.6690 6.6995 11.3819 H 0 0 0 0 0 0 \n 12.7571 7.6097 7.5735 H 0 0 0 0 0 0 \n 10.7106 8.7778 8.1930 H 0 0 0 0 0 0 \n 11.5959 8.0994 12.3588 H 0 0 0 0 0 0 \n 9.3911 8.8953 11.7190 H 0 0 0 0 0 0 \n 9.4634 10.5821 9.1445 H 0 0 0 0 0 0 \n 6.3791 12.1255 12.1917 H 0 0 0 0 0 0 \n 5.0987 10.4851 10.6292 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 28 1 0\n 1 29 1 0\n 1 30 1 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 4 23 1 0\n 5 6 2 0\n 5 31 1 0\n 6 7 1 0\n 6 32 1 0\n 7 8 2 0\n 7 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 34 1 0\n 10 11 1 0\n 10 35 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 20 1 0\n 14 36 1 0\n 15 16 1 0\n 15 19 1 0\n 15 37 1 0\n 16 17 2 0\n 16 18 1 0\n 18 24 1 0\n 19 25 1 0\n 20 21 2 0\n 20 22 1 0\n 22 26 1 0\n 23 27 1 0\nM END\n> <title>\n641605\n> <dipole moment>\n3.643604\n> <xLogP>\n-0.231000\n> <Point Group>\nC1\n> <Moments of Inertia>\n153.8033298.3 913.2689218.3 960.8533338.3 \n> <thermodynamics dE, dH, S, dG, CP>\n199.9105538.3 200.5029758.3 168.2738198.3 150.3321388.3 84.7008218.3 \n\n$$$$\n2341601\n PCMODEL v9.1 1.00000 0.00000\n\n 51 54 0 0 0 0 1 V2000\n 12.9322 8.3847 10.6542 C 0 0 0 0 0 0 \n 11.9569 8.8650 11.6867 C 0 0 0 0 0 0 \n 11.1971 8.0432 12.4358 C 0 0 0 0 0 0 \n 10.2915 8.6110 13.4761 C 0 0 0 0 0 0 \n 9.6328 7.9232 14.2455 O 0 0 0 0 0 0 \n 10.2427 10.0808 13.5369 C 0 0 0 0 0 0 \n 11.0574 10.8224 12.6871 C 0 0 0 0 0 0 \n 11.9138 10.2484 11.7810 O 0 0 0 0 0 0 \n 11.0359 12.2208 12.7301 C 0 0 0 0 0 0 \n 10.1944 12.8786 13.6286 C 0 0 0 0 0 0 \n 9.3752 12.1254 14.4777 C 0 0 0 0 0 0 \n 9.3960 10.7296 14.4374 C 0 0 0 0 0 0 \n 10.0723 14.2311 13.7842 O 0 0 0 0 0 0 \n 10.8766 15.0810 12.9831 C 0 0 0 0 0 0 \n 12.3474 15.1597 13.3833 C 0 0 0 0 0 0 \n 13.2368 14.9037 12.5702 O 0 0 0 0 0 0 \n 12.7158 15.5802 14.7697 C 0 0 0 0 0 0 \n 11.7702 16.0030 15.7103 C 0 0 0 0 0 0 \n 12.1702 16.3943 16.9965 C 0 0 0 0 0 0 \n 13.5183 16.3665 17.3551 C 0 0 0 0 0 0 \n";
sdf = sdf + " 14.4634 15.9567 16.4125 C 0 0 0 0 0 0 \n 14.0683 15.5636 15.1308 C 0 0 0 0 0 0 \n 14.0400 16.7302 18.5636 O 0 0 0 0 0 0 \n 13.1242 16.8967 19.6326 C 0 0 0 0 0 0 \n 12.3948 18.0209 19.4261 F 0 0 0 0 0 0 \n 13.8501 17.1075 20.7594 F 0 0 0 0 0 0 \n 11.2999 6.6630 12.3172 O 0 0 0 0 0 0 \n 10.1752 5.9581 11.9529 C 0 0 0 0 0 0 \n 10.0429 4.6801 12.5034 C 0 0 0 0 0 0 \n 8.9502 3.8830 12.1617 C 0 0 0 0 0 0 \n 8.0061 4.3667 11.2632 C 0 0 0 0 0 0 \n 8.1370 5.6301 10.6958 C 0 0 0 0 0 0 \n 9.2299 6.4303 11.0356 C 0 0 0 0 0 0 \n 6.9579 3.6014 10.9320 F 0 0 0 0 0 0 \n 13.0013 7.2941 10.6045 H 0 0 0 0 0 0 \n 13.9329 8.7698 10.8760 H 0 0 0 0 0 0 \n 12.6362 8.7463 9.6640 H 0 0 0 0 0 0 \n 11.6910 12.7574 12.0505 H 0 0 0 0 0 0 \n 8.7136 12.6296 15.1791 H 0 0 0 0 0 0 \n 8.7559 10.1559 15.1046 H 0 0 0 0 0 0 \n 10.4640 16.0945 13.0547 H 0 0 0 0 0 0 \n 10.7934 14.8152 11.9218 H 0 0 0 0 0 0 \n 10.7107 16.0474 15.4731 H 0 0 0 0 0 0 \n 11.3989 16.7360 17.6814 H 0 0 0 0 0 0 \n 15.5195 15.9418 16.6745 H 0 0 0 0 0 0 \n 14.8273 15.2480 14.4167 H 0 0 0 0 0 0 \n 12.4735 16.0290 19.7869 H 0 0 0 0 0 0 \n 10.7843 4.3124 13.2077 H 0 0 0 0 0 0 \n 8.8295 2.8937 12.5905 H 0 0 0 0 0 0 \n 7.3898 5.9809 9.9915 H 0 0 0 0 0 0 \n 9.3313 7.4070 10.5732 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 35 1 0\n 1 36 1 0\n 1 37 1 0\n 2 3 2 0\n 2 8 1 0\n 3 4 1 0\n 3 27 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 12 1 0\n 7 8 1 0\n 7 9 1 0\n 9 10 2 0\n 9 38 1 0\n 10 11 1 0\n 10 13 1 0\n 11 12 2 0\n 11 39 1 0\n 12 40 1 0\n 13 14 1 0\n 14 15 1 0\n 14 41 1 0\n 14 42 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 43 1 0\n 19 20 2 0\n 19 44 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 45 1 0\n 22 46 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 24 47 1 0\n 27 28 1 0\n 28 29 2 0\n 28 33 1 0\n 29 30 1 0\n 29 48 1 0\n 30 31 2 0\n 30 49 1 0\n 31 32 1 0\n 31 34 1 0\n 32 33 2 0\n 32 50 1 0\n 33 51 1 0\nM END\n> <title>\n2341601\n> <dipole moment>\n2.772020\n> <xLogP>\n5.992000\n> <Point Group>\nC1\n> <Moments of Inertia>\n299.2249768.3 2359.4160168.3 2442.8886728.3 \n> <thermodynamics dE, dH, S, dG, CP>\n376.3206188.3 376.9130558.3 200.6241308.3 317.0969548.3 110.8271038.3 \n\n$$$$\n";
sdf = sdf + "246637\n PCMODEL v9.1 1.00000 0.00000\n\n 38 40 0 0 0 0 1 V2000\n 8.1284 12.1881 4.8606 C 0 0 0 0 0 0 \n 8.3259 10.9194 4.3192 C 0 0 0 0 0 0 \n 7.8634 9.7903 4.9966 C 0 0 0 0 0 0 \n 7.1984 9.9210 6.2235 C 0 0 0 0 0 0 \n 7.0003 11.2021 6.7564 C 0 0 0 0 0 0 \n 7.4653 12.3293 6.0779 C 0 0 0 0 0 0 \n 6.7163 8.7023 6.9690 C 0 0 0 0 0 0 \n 7.8529 7.8639 7.5732 C 0 0 0 0 0 0 \n 8.7341 8.6152 8.5947 C 0 0 0 0 0 0 \n 7.9393 9.0779 9.7537 C 0 0 0 0 0 0 \n 7.2884 9.4397 10.6452 N 0 0 0 0 0 0 \n 9.9076 7.7359 9.0146 C 0 0 0 0 0 0 \n 9.7376 6.6346 9.8731 C 0 0 0 0 0 0 \n 10.8224 5.8199 10.2427 C 0 0 0 0 0 0 \n 10.6557 4.7263 11.1083 C 0 0 0 0 0 0 \n 11.7425 3.9279 11.4684 C 0 0 0 0 0 0 \n 13.0092 4.2108 10.9668 C 0 0 0 0 0 0 \n 13.1921 5.2935 10.1052 C 0 0 0 0 0 0 \n 12.1087 6.1069 9.7348 C 0 0 0 0 0 0 \n 12.2754 7.1989 8.8710 C 0 0 0 0 0 0 \n 11.1894 8.0022 8.5137 C 0 0 0 0 0 0 \n 8.4862 13.0675 4.3316 H 0 0 0 0 0 0 \n 8.8372 10.8101 3.3662 H 0 0 0 0 0 0 \n 8.0214 8.8077 4.5574 H 0 0 0 0 0 0 \n 6.4822 11.3337 7.7049 H 0 0 0 0 0 0 \n 7.3067 13.3190 6.4988 H 0 0 0 0 0 0 \n 6.0024 8.9928 7.7493 H 0 0 0 0 0 0 \n 6.1445 8.0768 6.2714 H 0 0 0 0 0 0 \n 8.4873 7.4834 6.7609 H 0 0 0 0 0 0 \n 7.4032 6.9793 8.0448 H 0 0 0 0 0 0 \n 9.1500 9.5101 8.1144 H 0 0 0 0 0 0 \n 8.7487 6.4048 10.2688 H 0 0 0 0 0 0 \n 9.6741 4.4897 11.5132 H 0 0 0 0 0 0 \n 11.5990 3.0876 12.1426 H 0 0 0 0 0 0 \n 13.8565 3.5905 11.2471 H 0 0 0 0 0 0 \n 14.1902 5.4996 9.7251 H 0 0 0 0 0 0 \n 13.2583 7.4340 8.4679 H 0 0 0 0 0 0 \n 11.3590 8.8385 7.8377 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 22 1 0\n 2 3 1 0\n 2 23 1 0\n 3 4 2 0\n 3 24 1 0\n 4 5 1 0\n 4 7 1 0\n 5 6 2 0\n 5 25 1 0\n 6 26 1 0\n 7 8 1 0\n 7 27 1 0\n 7 28 1 0\n 8 9 1 0\n 8 29 1 0\n 8 30 1 0\n 9 10 1 0\n 9 12 1 0\n 9 31 1 0\n 10 11 3 0\n 12 13 2 0\n 12 21 1 0\n 13 14 1 0\n 13 32 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 15 33 1 0\n 16 17 2 0\n 16 34 1 0\n 17 18 1 0\n 17 35 1 0\n 18 19 2 0\n 18 36 1 0\n 19 20 1 0\n 20 21 2 0\n 20 37 1 0\n 21 38 1 0\nM END\n> <title>\n246637\n> <dipole moment>\n4.378706\n> <xLogP>\n8.127000\n> <Point Group>\nC1\n> <Moments of Inertia>\n109.5304498.3 611.6758428.3 661.8549198.3 \n> <thermodynamics dE, dH, S, dG, CP>\n271.3663028.3 271.9587108.3 136.8603978.3 231.1537788.3 69.3995298.3 \n\n$$$$\n1467584\n PCMODEL v9.1 1.00000 0.00000\n\n";
sdf = sdf + " 60 63 0 0 0 0 1 V2000\n 6.6469 10.3557 5.5128 C 0 0 0 0 0 0 \n 7.6919 10.0218 6.5439 C 0 0 0 0 0 0 \n 8.4984 11.0119 7.1478 C 0 0 0 0 0 0 \n 9.4629 10.6114 8.1012 C 0 0 0 0 0 0 \n 9.6364 9.2581 8.4587 C 0 0 0 0 0 0 \n 8.8209 8.2996 7.8490 C 0 0 0 0 0 0 \n 7.8640 8.6764 6.9056 C 0 0 0 0 0 0 \n 10.5628 8.8860 9.3634 C 0 0 0 0 0 0 \n 11.3492 9.7915 9.9785 C 0 0 0 0 0 0 \n 11.2444 11.2421 9.6504 C 0 0 0 0 0 0 \n 11.9539 12.1014 10.1595 O 0 0 0 0 0 0 \n 10.2882 11.5642 8.7247 N 0 0 0 0 0 0 \n 12.3993 9.4030 10.9794 C 0 0 0 0 0 0 \n 12.0385 9.7789 12.3502 N 0 0 0 0 0 0 \n 10.7559 9.2907 12.8976 C 0 0 0 0 0 0 \n 10.8069 7.8112 13.3078 C 0 0 0 0 0 0 \n 9.6615 7.4175 14.2276 C 0 0 0 0 0 0 \n 9.5785 5.9311 13.9900 C 0 0 0 0 0 0 \n 9.8494 5.8353 12.5042 C 0 0 0 0 0 0 \n 10.6834 6.9502 12.1549 O 0 0 0 0 0 0 \n 13.1126 10.0617 13.1917 C 0 0 0 0 0 0 \n 14.2885 9.9230 12.8691 O 0 0 0 0 0 0 \n 12.7455 10.5034 14.4378 N 0 0 0 0 0 0 \n 13.7768 10.8632 15.3836 C 0 0 0 0 0 0 \n 13.1716 11.1959 16.7211 C 0 0 0 0 0 0 \n 12.7321 10.1719 17.5728 C 0 0 0 0 0 0 \n 12.1535 10.4755 18.8058 C 0 0 0 0 0 0 \n 12.0020 11.8047 19.1961 C 0 0 0 0 0 0 \n 12.4256 12.8310 18.3533 C 0 0 0 0 0 0 \n 13.0050 12.5293 17.1196 C 0 0 0 0 0 0 \n 8.3511 12.4703 6.7939 C 0 0 0 0 0 0 \n 10.2198 12.5448 8.4972 H 0 0 0 0 0 0 \n 11.9689 11.1470 14.4042 H 0 0 0 0 0 0 \n 6.1218 9.4595 5.1648 H 0 0 0 0 0 0 \n 7.1121 10.8212 4.6381 H 0 0 0 0 0 0 \n 5.8952 11.0293 5.9361 H 0 0 0 0 0 0 \n 8.9207 7.2446 8.0973 H 0 0 0 0 0 0 \n 7.2499 7.9020 6.4489 H 0 0 0 0 0 0 \n 10.6814 7.8348 9.6192 H 0 0 0 0 0 0 \n 13.3476 9.8752 10.6932 H 0 0 0 0 0 0 \n 12.5911 8.3235 10.9713 H 0 0 0 0 0 0 \n 10.4929 9.8921 13.7730 H 0 0 0 0 0 0 \n 9.9670 9.4637 12.1592 H 0 0 0 0 0 0 \n 11.7648 7.5720 13.7861 H 0 0 0 0 0 0 \n 9.8476 7.6799 15.2728 H 0 0 0 0 0 0 \n 8.7248 7.8937 13.9131 H 0 0 0 0 0 0 \n 8.6202 5.4912 14.2781 H 0 0 0 0 0 0 \n 10.3713 5.4197 14.5487 H 0 0 0 0 0 0 \n 10.3478 4.9018 12.2281 H 0 0 0 0 0 0 \n 8.9235 5.9202 11.9257 H 0 0 0 0 0 0 \n 14.3360 11.7160 14.9801 H 0 0 0 0 0 0 \n 14.4854 10.0319 15.4825 H 0 0 0 0 0 0 \n 12.8406 9.1313 17.2739 H 0 0 0 0 0 0 \n 11.8215 9.6751 19.4616 H 0 0 0 0 0 0 \n 11.5531 12.0413 20.1571 H 0 0 0 0 0 0 \n 12.3056 13.8676 18.6574 H 0 0 0 0 0 0 \n 13.3281 13.3415 16.4716 H 0 0 0 0 0 0 \n 9.2906 12.8525 6.3810 H 0 0 0 0 0 0 \n 8.0832 13.0474 7.6854 H 0 0 0 0 0 0 \n 7.5756 12.6586 6.0480 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 34 1 0\n 1 35 1 0\n 1 36 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 3 31 1 0\n 4 5 2 0\n 4 12 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 6 37 1 0\n 7 38 1 0\n 8 9 2 0\n 8 39 1 0\n 9 10 1 0\n 9 13 1 0\n 10 11 2 0\n 10 12 1 0\n 12 32 1 0\n 13 14 1 0\n 13 40 1 0\n 13 41 1 0\n 14 15 1 0\n 14 21 1 0\n 15 16 1 0\n 15 42 1 0\n 15 43 1 0\n 16 17 1 0\n 16 20 1 0\n 16 44 1 0\n 17 18 1 0\n 17 45 1 0\n 17 46 1 0\n 18 19 1 0\n 18 47 1 0\n 18 48 1 0\n";
sdf = sdf + " 19 20 1 0\n 19 49 1 0\n 19 50 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 23 33 1 0\n 24 25 1 0\n 24 51 1 0\n 24 52 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 53 1 0\n 27 28 2 0\n 27 54 1 0\n 28 29 1 0\n 28 55 1 0\n 29 30 2 0\n 29 56 1 0\n 30 57 1 0\n 31 58 1 0\n 31 59 1 0\n 31 60 1 0\nM END\n> <title>\n1467584\n> <dipole moment>\n7.859621\n> <xLogP>\n6.011000\n> <Point Group>\nC1\n> <Moments of Inertia>\n340.1222538.3 1301.3763438.3 1457.9952398.3 \n> <thermodynamics dE, dH, S, dG, CP>\n281.3891918.3 281.9816288.3 195.0650028.3 223.8229838.3 111.1178678.3 \n\n$$$$\n1325617\n PCMODEL v9.1 1.00000 0.00000\n\n 49 53 0 0 0 0 1 V2000\n 12.9215 11.2180 14.5955 C 0 0 0 0 0 0 \n 11.9759 10.1282 14.0768 C 0 0 0 0 0 0 \n 12.6582 8.7754 14.1901 C 0 0 0 0 0 0 \n 13.9207 8.7977 13.3695 C 0 0 0 0 0 0 \n 14.2489 7.8156 12.7065 O 0 0 0 0 0 0 \n 14.7921 10.0232 13.4396 C 0 0 0 0 0 0 \n 14.3375 11.1530 14.0239 C 0 0 0 0 0 0 \n 15.0068 12.3547 14.1378 N 0 0 0 0 0 0 \n 16.3662 12.6920 13.9701 C 0 0 0 0 0 0 \n 16.6750 14.0696 14.0679 C 0 0 0 0 0 0 \n 17.9781 14.5480 13.9416 C 0 0 0 0 0 0 \n 19.0093 13.6537 13.7152 C 0 0 0 0 0 0 \n 18.7234 12.2942 13.5923 C 0 0 0 0 0 0 \n 17.4046 11.7920 13.6691 C 0 0 0 0 0 0 \n 17.2541 10.4052 13.5496 N 0 0 0 0 0 0 \n 16.1378 9.8185 12.8007 C 0 0 0 0 0 0 \n 16.2264 10.1200 11.3030 C 0 0 0 0 0 0 \n 16.7958 9.1620 10.4410 C 0 0 0 0 0 0 \n 16.9123 9.4025 9.0688 C 0 0 0 0 0 0 \n 16.4590 10.6163 8.5423 C 0 0 0 0 0 0 \n 15.8896 11.5828 9.3773 C 0 0 0 0 0 0 \n 15.7763 11.3304 10.7479 C 0 0 0 0 0 0 \n 16.5845 10.8791 7.1040 N 0 3 0 0 0 0 \n 17.1622 10.0297 6.4101 O 0 0 0 0 0 0 \n 16.1075 11.9362 6.6661 O 0 5 0 0 0 0 \n 10.6595 10.1519 14.8193 C 0 0 0 0 0 0 \n 10.3999 9.8518 16.1442 C 0 0 0 0 0 0 \n 9.0215 9.9935 16.4756 C 0 0 0 0 0 0 \n 8.2714 10.3993 15.3958 C 0 0 0 0 0 0 \n 9.2252 10.6074 13.9941 S 0 0 0 0 0 0 \n 14.4909 13.0795 14.6295 H 0 0 0 0 0 0 \n 18.1189 9.9828 13.2248 H 0 0 0 0 0 0 \n 13.0029 11.1741 15.6904 H 0 0 0 0 0 0 \n 12.4749 12.1938 14.3582 H 0 0 0 0 0 0 \n 11.7925 10.3271 13.0101 H 0 0 0 0 0 0 \n 12.0042 7.9827 13.8074 H 0 0 0 0 0 0 \n 12.9225 8.5237 15.2239 H 0 0 0 0 0 0 \n 15.8838 14.7921 14.2561 H 0 0 0 0 0 0 \n 18.1822 15.6112 14.0318 H 0 0 0 0 0 0 \n 20.0340 14.0051 13.6317 H 0 0 0 0 0 0 \n 19.5546 11.6141 13.4187 H 0 0 0 0 0 0 \n 16.3571 8.7468 12.9011 H 0 0 0 0 0 0 \n 17.1455 8.2086 10.8359 H 0 0 0 0 0 0 \n 17.3526 8.6376 8.4325 H 0 0 0 0 0 0 \n 15.5354 12.5337 8.9848 H 0 0 0 0 0 0 \n 15.3375 12.0990 11.3797 H 0 0 0 0 0 0 \n 11.1607 9.5418 16.8509 H 0 0 0 0 0 0 \n 8.6009 9.8062 17.4562 H 0 0 0 0 0 0 \n 7.2062 10.5832 15.3611 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 7 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 2 26 1 0\n 2 35 1 0\n 3 4 1 0\n";
sdf = sdf + " 3 36 1 0\n 3 37 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 16 1 0\n 7 8 1 0\n 8 9 1 0\n 8 31 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 10 38 1 0\n 11 12 2 0\n 11 39 1 0\n 12 13 1 0\n 12 40 1 0\n 13 14 2 0\n 13 41 1 0\n 14 15 1 0\n 15 16 1 0\n 15 32 1 0\n 16 17 1 0\n 16 42 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 43 1 0\n 19 20 2 0\n 19 44 1 0\n 20 21 1 0\n 20 23 1 0\n 21 22 2 0\n 21 45 1 0\n 22 46 1 0\n 23 24 2 0\n 23 25 1 0\n 26 27 2 0\n 26 30 1 0\n 27 28 1 0\n 27 47 1 0\n 28 29 2 0\n 28 48 1 0\n 29 30 1 0\n 29 49 1 0\nM END\n> <title>\n1325617\n> <MMFF94 energy>\n101.027021\n> <dipole moment>\n7.128208\n> <xLogP>\n4.525000\n> <Point Group>\nC1\n> <Moments of Inertia>\n436.4871528.3 1005.2627568.3 1229.5607918.3 \n> <thermodynamics dE, dH, S, dG, CP>\n354.9461988.3 355.5386358.3 174.4995578.3 303.5115978.3 97.5801248.3 \n\n$$$$\n1337762\n PCMODEL v9.1 1.00000 0.00000\n\n 58 60 0 0 0 0 1 V2000\n 12.0829 18.3718 12.4714 C 0 0 0 0 0 0 \n 12.5038 17.0900 13.1681 C 0 0 0 0 0 0 \n 12.7796 16.1132 12.1652 O 0 0 0 0 0 0 \n 13.1430 14.8674 12.5955 C 0 0 0 0 0 0 \n 13.3041 14.4710 13.9229 C 0 0 0 0 0 0 \n 13.6751 13.1553 14.2265 C 0 0 0 0 0 0 \n 13.8744 12.2252 13.2067 C 0 0 0 0 0 0 \n 13.7430 12.6284 11.8775 C 0 0 0 0 0 0 \n 13.3701 13.9403 11.5759 C 0 0 0 0 0 0 \n 14.2827 10.8685 13.4462 N 0 0 0 0 0 0 \n 15.7408 10.6459 13.6698 C 0 0 0 0 0 0 \n 16.2156 10.9237 15.0923 C 0 0 0 0 0 0 \n 16.2640 12.0757 15.5385 O 0 0 0 0 0 0 \n 16.5546 9.9027 15.9362 N 0 0 0 0 0 0 \n 16.6790 8.5343 15.6555 C 0 0 0 0 0 0 \n 17.5839 8.0456 14.6914 C 0 0 0 0 0 0 \n 17.6779 6.6649 14.4894 C 0 0 0 0 0 0 \n 16.9040 5.7852 15.2535 C 0 0 0 0 0 0 \n 16.0401 6.2810 16.2270 C 0 0 0 0 0 0 \n 15.9327 7.6514 16.4411 C 0 0 0 0 0 0 \n 15.1062 5.1897 17.1740 Cl 0 0 0 0 0 0 \n 18.3280 8.9835 14.0213 O 0 0 0 0 0 0 \n 19.3387 8.5080 13.1406 C 0 0 0 0 0 0 \n 13.2688 9.8954 14.4101 S 0 0 0 0 0 0 \n 13.2084 10.4381 15.7518 O 0 0 0 0 0 0 \n 13.6625 8.5153 14.2034 O 0 0 0 0 0 0 \n 11.6741 10.0940 13.6494 C 0 0 0 0 0 0 \n 10.7014 10.8869 14.2618 C 0 0 0 0 0 0 \n 9.4506 11.0256 13.6586 C 0 0 0 0 0 0 \n 9.1685 10.3768 12.4483 C 0 0 0 0 0 0 \n 10.1459 9.5615 11.8606 C 0 0 0 0 0 0 \n 11.3991 9.4185 12.4575 C 0 0 0 0 0 0 \n 7.8107 10.5024 11.8214 C 0 0 0 0 0 0 \n 16.6721 10.1970 16.8983 H 0 0 0 0 0 0 \n";
sdf = sdf + " 12.8710 18.7211 11.7962 H 0 0 0 0 0 0 \n 11.1904 18.2027 11.8597 H 0 0 0 0 0 0 \n 11.8672 19.1584 13.2000 H 0 0 0 0 0 0 \n 11.6867 16.7518 13.8159 H 0 0 0 0 0 0 \n 13.4025 17.2850 13.7645 H 0 0 0 0 0 0 \n 13.1597 15.1583 14.7497 H 0 0 0 0 0 0 \n 13.8134 12.8805 15.2693 H 0 0 0 0 0 0 \n 13.9140 11.9219 11.0702 H 0 0 0 0 0 0 \n 13.2554 14.2428 10.5380 H 0 0 0 0 0 0 \n 15.9636 9.6296 13.3422 H 0 0 0 0 0 0 \n 16.3234 11.2942 13.0025 H 0 0 0 0 0 0 \n 18.3447 6.2361 13.7486 H 0 0 0 0 0 0 \n 16.9838 4.7138 15.0867 H 0 0 0 0 0 0 \n 15.2459 8.0313 17.1930 H 0 0 0 0 0 0 \n 19.8669 9.3778 12.7384 H 0 0 0 0 0 0 \n 18.8998 7.9665 12.2964 H 0 0 0 0 0 0 \n 20.0702 7.8905 13.6723 H 0 0 0 0 0 0 \n 10.9069 11.3983 15.1992 H 0 0 0 0 0 0 \n 8.6950 11.6439 14.1390 H 0 0 0 0 0 0 \n 9.9337 9.0317 10.9343 H 0 0 0 0 0 0 \n 12.1508 8.7833 11.9949 H 0 0 0 0 0 0 \n 7.8777 10.4345 10.7305 H 0 0 0 0 0 0 \n 7.1549 9.7064 12.1873 H 0 0 0 0 0 0 \n 7.3582 11.4708 12.0593 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 35 1 0\n 1 36 1 0\n 1 37 1 0\n 2 3 1 0\n 2 38 1 0\n 2 39 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 40 1 0\n 6 7 2 0\n 6 41 1 0\n 7 8 1 0\n 7 10 1 0\n 8 9 2 0\n 8 42 1 0\n 9 43 1 0\n 10 11 1 0\n 10 24 1 0\n 11 12 1 0\n 11 44 1 0\n 11 45 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 34 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 22 1 0\n 17 18 2 0\n 17 46 1 0\n 18 19 1 0\n 18 47 1 0\n 19 20 2 0\n 19 21 1 0\n 20 48 1 0\n 22 23 1 0\n 23 49 1 0\n 23 50 1 0\n 23 51 1 0\n 24 25 2 0\n 24 26 2 0\n 24 27 1 0\n 27 28 2 0\n 27 32 1 0\n 28 29 1 0\n 28 52 1 0\n 29 30 2 0\n 29 53 1 0\n 30 31 1 0\n 30 33 1 0\n 31 32 2 0\n 31 54 1 0\n 32 55 1 0\n 33 56 1 0\n 33 57 1 0\n 33 58 1 0\nM END\n> <title>\n1337762\n> <MMFF energy>\n52.629084\n> <dipole moment>\n3.938899\n> <xLogP>\n6.785001\n> <Point Group>\nC1\n> <Moments of Inertia>\n501.6514898.3 1213.5595708.3 1517.1158458.3 \n> <thermodynamics dE, dH, S, dG, CP>\n354.7273868.3 355.3197948.3 210.2423868.3 292.6360478.3 120.7529608.3 \n\n";
sdf = sdf + "$$$$\n884044\n PCMODEL v9.1 1.00000 0.00000\n\n 47 50 0 0 0 0 1 V2000\n 6.8454 10.6168 8.4803 C 0 0 0 0 0 0 \n 7.0292 9.1715 8.1068 C 0 0 0 0 0 0 \n 6.0764 8.4076 7.9685 O 0 0 0 0 0 0 \n 8.2965 8.7078 7.8959 N 0 0 0 0 0 0 \n 9.5573 9.3701 8.2457 C 0 0 0 0 0 0 \n 9.9001 9.1748 9.7338 C 0 0 0 0 0 0 \n 10.1848 7.6962 10.0287 C 0 0 0 0 0 0 \n 11.2225 7.0875 9.1950 N 0 0 0 0 0 0 \n 12.5751 7.3279 9.7045 C 0 0 0 0 0 0 \n 13.1311 8.7675 9.7148 C 0 0 0 0 0 0 \n 12.2829 9.8677 9.2515 N 0 0 0 0 0 0 \n 11.0960 10.0703 10.0846 C 0 0 0 0 0 0 \n 11.9741 9.7934 7.8187 C 0 0 0 0 0 0 \n 10.7752 8.8898 7.4194 C 0 0 0 0 0 0 \n 11.0830 7.4081 7.7727 C 0 0 0 0 0 0 \n 10.5418 8.9493 5.8767 C 0 0 0 0 0 0 \n 10.2096 10.2925 5.2673 C 0 0 0 0 0 0 \n 8.8761 10.6811 5.0826 C 0 0 0 0 0 0 \n 8.5667 11.9227 4.5244 C 0 0 0 0 0 0 \n 9.5874 12.7859 4.1334 C 0 0 0 0 0 0 \n 10.9173 12.4044 4.2926 C 0 0 0 0 0 0 \n 11.2270 11.1629 4.8509 C 0 0 0 0 0 0 \n 8.3054 7.7067 7.7318 H 0 0 0 0 0 0 \n 7.3266 10.8285 9.4375 H 0 0 0 0 0 0 \n 5.7768 10.8299 8.5796 H 0 0 0 0 0 0 \n 7.2521 11.2647 7.7004 H 0 0 0 0 0 0 \n 9.4048 10.4414 8.0675 H 0 0 0 0 0 0 \n 9.0502 9.4837 10.3548 H 0 0 0 0 0 0 \n 10.4201 7.5652 11.0931 H 0 0 0 0 0 0 \n 9.2616 7.1217 9.8783 H 0 0 0 0 0 0 \n 13.2712 6.6974 9.1349 H 0 0 0 0 0 0 \n 12.6314 6.9315 10.7273 H 0 0 0 0 0 0 \n 13.4589 8.9986 10.7373 H 0 0 0 0 0 0 \n 14.0586 8.7800 9.1265 H 0 0 0 0 0 0 \n 11.3477 9.9677 11.1481 H 0 0 0 0 0 0 \n 10.7867 11.1177 9.9675 H 0 0 0 0 0 0 \n 11.7636 10.8254 7.5138 H 0 0 0 0 0 0 \n 12.8708 9.5064 7.2534 H 0 0 0 0 0 0 \n 10.2743 6.7732 7.3867 H 0 0 0 0 0 0 \n 11.9744 7.0708 7.2260 H 0 0 0 0 0 0 \n 11.4361 8.5646 5.3655 H 0 0 0 0 0 0 \n 9.7459 8.2449 5.5971 H 0 0 0 0 0 0 \n 8.0637 10.0145 5.3635 H 0 0 0 0 0 0 \n 7.5279 12.2125 4.3888 H 0 0 0 0 0 0 \n 9.3464 13.7513 3.6964 H 0 0 0 0 0 0 \n 11.7151 13.0724 3.9780 H 0 0 0 0 0 0 \n 12.2724 10.8813 4.9570 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 23 1 0\n 5 6 1 0\n 5 14 1 0\n 5 27 1 0\n 6 7 1 0\n 6 12 1 0\n 6 28 1 0\n 7 8 1 0\n 7 29 1 0\n 7 30 1 0\n 8 9 1 0\n 8 15 1 0\n 9 10 1 0\n 9 31 1 0\n 9 32 1 0\n 10 11 1 0\n 10 33 1 0\n 10 34 1 0\n 11 12 1 0\n 11 13 1 0\n 12 35 1 0\n 12 36 1 0\n 13 14 1 0\n 13 37 1 0\n 13 38 1 0\n 14 15 1 0\n 14 16 1 0\n 15 39 1 0\n 15 40 1 0\n 16 17 1 0\n 16 41 1 0\n 16 42 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 18 43 1 0\n 19 20 2 0\n 19 44 1 0\n 20 21 1 0\n 20 45 1 0\n 21 22 2 0\n";
sdf = sdf + " 21 46 1 0\n 22 47 1 0\nM END\n> <title>\n884044\n> <dipole moment>\n3.964266\n> <xLogP>\n2.616000\n> <Point Group>\nC1\n> <Moments of Inertia>\n209.2240308.3 338.7806408.3 457.4342968.3 \n> <thermodynamics dE, dH, S, dG, CP>\n321.0126958.3 321.6051338.3 137.2316448.3 280.6895148.3 77.9494328.3 \n\n$$$$\n1965050\n PCMODEL v9.1 1.00000 0.00000\n\n 29 29 0 0 0 0 1 V2000\n 9.3187 4.8737 4.7450 C 0 0 0 0 0 0 \n 8.4350 5.9020 4.0664 C 0 0 0 0 0 0 \n 7.2440 6.0500 4.8502 O 0 0 0 0 0 0 \n 6.3532 6.9662 4.3634 C 0 0 0 0 0 0 \n 6.5128 7.5867 3.3175 O 0 0 0 0 0 0 \n 5.1167 7.0961 5.2617 C 0 0 0 0 0 0 \n 3.9366 6.6845 4.4840 C 0 0 0 0 0 0 \n 2.9973 6.3200 3.9052 N 0 0 0 0 0 0 \n 5.2102 6.3043 6.4957 N 0 0 0 0 0 0 \n 5.8375 6.8398 7.5981 C 0 0 0 0 0 0 \n 6.2336 7.9985 7.6318 O 0 0 0 0 0 0 \n 6.0658 5.9200 8.7456 C 0 0 0 0 0 0 \n 5.2341 4.8192 8.9903 C 0 0 0 0 0 0 \n 5.4897 3.9810 10.0782 C 0 0 0 0 0 0 \n 6.5677 4.2411 10.9244 C 0 0 0 0 0 0 \n 7.3887 5.3442 10.6929 C 0 0 0 0 0 0 \n 7.1360 6.1861 9.6087 C 0 0 0 0 0 0 \n 5.2039 5.2972 6.3946 H 0 0 0 0 0 0 \n 9.5689 5.1917 5.7627 H 0 0 0 0 0 0 \n 8.7975 3.9145 4.8310 H 0 0 0 0 0 0 \n 10.2449 4.7230 4.1835 H 0 0 0 0 0 0 \n 8.1739 5.5593 3.0591 H 0 0 0 0 0 0 \n 8.9605 6.8616 4.0071 H 0 0 0 0 0 0 \n 5.0337 8.1542 5.5349 H 0 0 0 0 0 0 \n 4.3694 4.6144 8.3657 H 0 0 0 0 0 0 \n 4.8421 3.1292 10.2734 H 0 0 0 0 0 0 \n 6.7626 3.5888 11.7726 H 0 0 0 0 0 0 \n 8.2230 5.5520 11.3586 H 0 0 0 0 0 0 \n 7.7769 7.0490 9.4373 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 19 1 0\n 1 20 1 0\n 1 21 1 0\n 2 3 1 0\n 2 22 1 0\n 2 23 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 9 1 0\n 6 24 1 0\n 7 8 3 0\n 9 10 1 0\n 9 18 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 13 25 1 0\n 14 15 2 0\n 14 26 1 0\n 15 16 1 0\n 15 27 1 0\n 16 17 2 0\n 16 28 1 0\n 17 29 1 0\nM END\n> <title>\n1965050\n> <dipole moment>\n6.267742\n> <xLogP>\n1.972000\n> <Point Group>\nC1\n> <Moments of Inertia>\n123.1305318.3 298.5690008.3 357.6967778.3 \n> <thermodynamics dE, dH, S, dG, CP>\n181.8297588.3 182.4221808.3 132.9826668.3 142.7734078.3 60.8882378.3 \n\n$$$$\n727300\n PCMODEL v9.1 1.00000 0.00000\n\n 42 44 0 0 0 0 1 V2000\n 9.1825 9.5749 10.4276 C 0 0 0 0 0 0 \n 8.1250 10.6426 10.0857 C 0 0 0 0 0 0 \n";
sdf = sdf + " 7.4082 10.4412 8.8052 N 0 0 0 0 0 0 \n 7.4135 9.0068 8.4225 C 0 0 0 0 0 0 \n 7.4053 8.0247 9.6116 C 0 0 0 0 0 0 \n 8.5744 8.2360 10.4785 N 0 0 0 0 0 0 \n 9.1302 7.2026 11.2126 C 0 0 0 0 0 0 \n 10.4620 7.2373 11.6576 C 0 0 0 0 0 0 \n 11.0255 6.1932 12.4027 C 0 0 0 0 0 0 \n 10.2630 5.0790 12.7287 C 0 0 0 0 0 0 \n 8.9410 5.0128 12.3079 C 0 0 0 0 0 0 \n 8.3883 6.0615 11.5614 C 0 0 0 0 0 0 \n 7.7432 11.3136 7.8149 N 0 0 0 0 0 0 \n 6.7340 11.6526 7.0721 C 0 0 0 0 0 0 \n 6.8902 12.5799 5.9237 C 0 0 0 0 0 0 \n 8.1639 13.1067 5.6578 C 0 0 0 0 0 0 \n 8.3622 13.9760 4.5856 C 0 0 0 0 0 0 \n 7.2915 14.3270 3.7704 C 0 0 0 0 0 0 \n 6.0211 13.8094 4.0276 C 0 0 0 0 0 0 \n 5.8006 12.9295 5.1056 C 0 0 0 0 0 0 \n 4.4177 12.3898 5.3520 C 0 0 0 0 0 0 \n 3.4931 12.8222 4.4486 F 0 0 0 0 0 0 \n 4.3694 11.0299 5.3010 F 0 0 0 0 0 0 \n 3.9282 12.7401 6.5728 F 0 0 0 0 0 0 \n 9.6106 9.8412 11.4015 H 0 0 0 0 0 0 \n 9.9890 9.5893 9.6845 H 0 0 0 0 0 0 \n 7.3679 10.6500 10.8807 H 0 0 0 0 0 0 \n 8.5927 11.6351 10.1070 H 0 0 0 0 0 0 \n 8.3040 8.8030 7.8120 H 0 0 0 0 0 0 \n 6.5401 8.8064 7.7911 H 0 0 0 0 0 0 \n 6.4871 8.1512 10.1979 H 0 0 0 0 0 0 \n 7.4052 7.0102 9.1947 H 0 0 0 0 0 0 \n 11.1040 8.0777 11.4103 H 0 0 0 0 0 0 \n 12.0625 6.2564 12.7213 H 0 0 0 0 0 0 \n 10.6957 4.2685 13.3078 H 0 0 0 0 0 0 \n 8.3308 4.1504 12.5615 H 0 0 0 0 0 0 \n 7.3435 5.9768 11.2763 H 0 0 0 0 0 0 \n 5.7270 11.2530 7.2841 H 0 0 0 0 0 0 \n 9.0125 12.8416 6.2867 H 0 0 0 0 0 0 \n 9.3538 14.3772 4.3892 H 0 0 0 0 0 0 \n 7.4450 15.0042 2.9330 H 0 0 0 0 0 0 \n 5.1964 14.0982 3.3759 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 6 1 0\n 1 25 1 0\n 1 26 1 0\n 2 3 1 0\n 2 27 1 0\n 2 28 1 0\n 3 4 1 0\n 3 13 1 0\n 4 5 1 0\n 4 29 1 0\n 4 30 1 0\n 5 6 1 0\n 5 31 1 0\n 5 32 1 0\n 6 7 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 34 1 0\n 10 11 1 0\n 10 35 1 0\n 11 12 2 0\n 11 36 1 0\n 12 37 1 0\n 13 14 2 0\n 14 15 1 0\n 14 38 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 39 1 0\n 17 18 2 0\n 17 40 1 0\n 18 19 1 0\n 18 41 1 0\n 19 20 2 0\n 19 42 1 0\n 20 21 1 0\n 21 22 1 0\n 21 23 1 0\n 21 24 1 0\nM END\n> <title>\n727300\n> <dipole moment>\n2.863584\n> <xLogP>\n5.448000\n> <Point Group>\nC1\n> <Moments of Inertia>\n130.5243688.3 1066.8358158.3 1152.5219738.3 \n> <thermodynamics dE, dH, S, dG, CP>\n358.6879588.3 359.2803968.3 156.8193518.3 312.5246898.3 81.3267528.3 \n\n$$$$\n1777040\n";
sdf = sdf + " PCMODEL v9.1 1.00000 0.00000\n\n 48 52 0 0 0 0 1 V2000\n 10.3298 12.7677 7.1924 C 0 0 0 0 0 0 \n 10.4700 11.3884 7.2660 C 0 0 0 0 0 0 \n 10.9348 10.7975 8.4429 C 0 0 0 0 0 0 \n 11.2728 11.5711 9.5791 C 0 0 0 0 0 0 \n 11.1260 12.9793 9.4853 C 0 0 0 0 0 0 \n 10.6560 13.5569 8.2943 C 0 0 0 0 0 0 \n 11.4553 13.7944 10.5799 C 0 0 0 0 0 0 \n 11.9252 13.2433 11.7697 C 0 0 0 0 0 0 \n 12.0544 11.8621 11.8824 C 0 0 0 0 0 0 \n 11.7484 11.0166 10.7980 C 0 0 0 0 0 0 \n 11.9220 9.5603 10.9628 C 0 0 0 0 0 0 \n 11.1045 8.7189 11.6156 C 0 0 0 0 0 0 \n 9.8147 9.0411 12.2919 C 0 0 0 0 0 0 \n 9.2069 10.0891 12.3298 O 0 0 0 0 0 0 \n 9.4060 7.7928 12.9460 C 0 0 0 0 0 0 \n 8.2991 7.5801 13.7476 C 0 0 0 0 0 0 \n 8.1336 6.3032 14.2905 C 0 0 0 0 0 0 \n 9.0639 5.2791 14.0232 C 0 0 0 0 0 0 \n 10.1766 5.5129 13.2086 C 0 0 0 0 0 0 \n 10.3264 6.7791 12.6819 C 0 0 0 0 0 0 \n 11.4033 7.2788 11.8396 C 0 0 0 0 0 0 \n 12.3545 6.6401 11.4299 O 0 0 0 0 0 0 \n 12.5564 11.3127 13.0370 O 0 0 0 0 0 0 \n 11.6928 11.5261 14.1668 C 0 0 0 0 0 0 \n 11.6054 10.2652 15.0097 C 0 0 0 0 0 0 \n 10.5676 10.0805 15.9405 C 0 0 0 0 0 0 \n 10.4710 8.9005 16.6847 C 0 0 0 0 0 0 \n 11.4203 7.8977 16.5177 C 0 0 0 0 0 0 \n 12.4780 8.0710 15.6318 C 0 0 0 0 0 0 \n 12.5749 9.2509 14.8908 C 0 0 0 0 0 0 \n 11.2837 6.4339 17.4100 Cl 0 0 0 0 0 0 \n 9.3625 11.2886 16.2146 Cl 0 0 0 0 0 0 \n 9.9667 13.2316 6.2793 H 0 0 0 0 0 0 \n 10.2175 10.7679 6.4102 H 0 0 0 0 0 0 \n 11.0310 9.7143 8.4635 H 0 0 0 0 0 0 \n 10.5390 14.6358 8.2152 H 0 0 0 0 0 0 \n 11.3533 14.8756 10.5102 H 0 0 0 0 0 0 \n 12.1952 13.8946 12.5952 H 0 0 0 0 0 0 \n 12.8467 9.1775 10.5355 H 0 0 0 0 0 0 \n 7.5931 8.3795 13.9519 H 0 0 0 0 0 0 \n 7.2780 6.0958 14.9310 H 0 0 0 0 0 0 \n 8.9154 4.2935 14.4616 H 0 0 0 0 0 0 \n 10.9008 4.7299 13.0049 H 0 0 0 0 0 0 \n 12.1216 12.3304 14.7754 H 0 0 0 0 0 0 \n 10.6874 11.8169 13.8393 H 0 0 0 0 0 0 \n 9.6556 8.7642 17.3901 H 0 0 0 0 0 0 \n 13.2299 7.2950 15.5080 H 0 0 0 0 0 0 \n 13.4133 9.3650 14.2041 H 0 0 0 0 0 0 \n 1 2 2 0\n 1 6 1 0\n 1 33 1 0\n 2 3 1 0\n 2 34 1 0\n 3 4 2 0\n 3 35 1 0\n 4 5 1 0\n 4 10 1 0\n 5 6 2 0\n 5 7 1 0\n 6 36 1 0\n 7 8 2 0\n 7 37 1 0\n 8 9 1 0\n 8 38 1 0\n 9 10 2 0\n 9 23 1 0\n 10 11 1 0\n 11 12 2 0\n 11 39 1 0\n 12 13 1 0\n 12 21 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 16 40 1 0\n 17 18 2 0\n 17 41 1 0\n 18 19 1 0\n 18 42 1 0\n 19 20 2 0\n 19 43 1 0\n 20 21 1 0\n 21 22 2 0\n 23 24 1 0\n 24 25 1 0\n 24 44 1 0\n 24 45 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 26 32 1 0\n 27 28 2 0\n 27 46 1 0\n 28 29 1 0\n 28 31 1 0\n";
sdf = sdf + " 29 30 2 0\n 29 47 1 0\n 30 48 1 0\nM END\n> <title>\n1777040\n> <dipole moment>\n1.722193\n> <xLogP>\n9.625000\n> <Point Group>\nC1\n> <Moments of Inertia>\n374.2615978.3 927.5821538.3 1090.7983408.3 \n> <thermodynamics dE, dH, S, dG, CP>\n339.9110118.3 340.5034488.3 176.4228368.3 287.9029858.3 101.9548268.3 \n\n$$$$\n637202\n PCMODEL v9.1 1.00000 0.00000\n\n 62 65 0 0 0 0 1 V2000\n 8.5492 13.0036 13.8709 C 0 0 0 0 0 0 \n 9.9319 13.6108 13.6882 C 0 0 0 0 0 0 \n 11.0864 12.5711 13.6986 C 0 0 0 0 0 0 \n 12.3759 13.1681 14.2920 C 0 0 0 0 0 0 \n 13.3058 13.8318 13.2513 C 0 0 0 0 0 0 \n 12.5175 14.5731 12.1170 C 0 0 0 0 0 0 \n 13.4196 15.2136 10.9572 C 0 0 0 0 0 0 \n 12.6800 16.4495 10.3285 C 0 0 0 0 0 0 \n 12.8923 16.6286 8.8204 C 0 0 0 0 0 0 \n 14.2905 16.2296 8.3639 C 0 0 0 0 0 0 \n 14.5944 14.7297 8.6150 C 0 0 0 0 0 0 \n 13.7300 14.1577 9.8261 C 0 0 0 0 0 0 \n 12.4529 13.3915 9.3655 C 0 0 0 0 0 0 \n 11.1507 13.7211 10.0848 C 0 0 0 0 0 0 \n 11.3233 13.6800 11.5946 C 0 0 0 0 0 0 \n 11.3076 12.2600 12.2177 C 0 0 0 0 0 0 \n 10.2459 11.4268 11.7662 O 0 0 0 0 0 0 \n 10.0860 14.2170 12.3048 C 0 0 0 0 0 0 \n 9.3301 15.0586 11.8335 O 0 0 0 0 0 0 \n 10.1661 12.7839 9.6279 O 0 0 0 0 0 0 \n 16.1093 14.5522 8.9025 C 0 0 0 0 0 0 \n 14.3773 13.9645 7.2816 C 0 0 0 0 0 0 \n 14.7263 15.7879 11.5982 C 0 0 0 0 0 0 \n 14.4176 16.6019 12.7280 O 0 0 0 0 0 0 \n 14.1472 12.8231 12.6507 O 0 0 0 0 0 0 \n 15.2671 12.4652 13.3398 C 0 0 0 0 0 0 \n 15.6186 12.9251 14.4155 O 0 0 0 0 0 0 \n 16.0245 11.4250 12.5731 C 0 0 0 0 0 0 \n 10.2372 11.4776 10.7849 H 0 0 0 0 0 0 \n 9.2968 13.2144 9.7664 H 0 0 0 0 0 0 \n 15.2635 16.9173 13.0941 H 0 0 0 0 0 0 \n 8.4832 12.4708 14.8248 H 0 0 0 0 0 0 \n 7.7860 13.7897 13.8712 H 0 0 0 0 0 0 \n 8.2866 12.3076 13.0692 H 0 0 0 0 0 0 \n 10.0898 14.3920 14.4390 H 0 0 0 0 0 0 \n 10.7888 11.6879 14.2755 H 0 0 0 0 0 0 \n 12.9186 12.3567 14.7927 H 0 0 0 0 0 0 \n 12.1264 13.8948 15.0740 H 0 0 0 0 0 0 \n 13.9364 14.5417 13.7942 H 0 0 0 0 0 0 \n 12.0753 15.4397 12.6348 H 0 0 0 0 0 0 \n 11.6042 16.4285 10.5296 H 0 0 0 0 0 0 \n 13.0119 17.3733 10.8206 H 0 0 0 0 0 0 \n 12.7065 17.6770 8.5575 H 0 0 0 0 0 0 \n 12.1480 16.0452 8.2667 H 0 0 0 0 0 0 \n 14.3958 16.4669 7.2973 H 0 0 0 0 0 0 \n 15.0229 16.8712 8.8662 H 0 0 0 0 0 0 \n 14.3571 13.3830 10.2858 H 0 0 0 0 0 0 \n 12.2364 13.5304 8.3052 H 0 0 0 0 0 0 \n 12.6522 12.3137 9.4534 H 0 0 0 0 0 0 \n 10.7905 14.6941 9.7435 H 0 0 0 0 0 0 \n 12.2226 11.6963 12.0262 H 0 0 0 0 0 0 \n 16.4443 15.0628 9.8048 H 0 0 0 0 0 0 \n 16.3622 13.4914 9.0174 H 0 0 0 0 0 0 \n 16.7150 14.9478 8.0782 H 0 0 0 0 0 0 \n 13.4175 14.2077 6.8144 H 0 0 0 0 0 0 \n 15.1413 14.2335 6.5414 H 0 0 0 0 0 0 \n 14.4379 12.8806 7.4295 H 0 0 0 0 0 0 \n 15.2751 16.4328 10.9122 H 0 0 0 0 0 0 \n 15.4024 14.9922 11.9213 H 0 0 0 0 0 0 \n 15.3950 10.5448 12.4202 H 0 0 0 0 0 0 \n 16.3509 11.8372 11.6149 H 0 0 0 0 0 0 \n 16.9080 11.1263 13.1445 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 3 1 0\n 2 18 1 0\n 2 35 1 0\n 3 4 1 0\n 3 16 1 0\n 3 36 1 0\n 4 5 1 0\n 4 37 1 0\n 4 38 1 0\n 5 6 1 0\n 5 25 1 0\n 5 39 1 0\n";
sdf = sdf + " 6 7 1 0\n 6 15 1 0\n 6 40 1 0\n 7 8 1 0\n 7 12 1 0\n 7 23 1 0\n 8 9 1 0\n 8 41 1 0\n 8 42 1 0\n 9 10 1 0\n 9 43 1 0\n 9 44 1 0\n 10 11 1 0\n 10 45 1 0\n 10 46 1 0\n 11 12 1 0\n 11 21 1 0\n 11 22 1 0\n 12 13 1 0\n 12 47 1 0\n 13 14 1 0\n 13 48 1 0\n 13 49 1 0\n 14 15 1 0\n 14 20 1 0\n 14 50 1 0\n 15 16 1 0\n 15 18 1 0\n 16 17 1 0\n 16 51 1 0\n 17 29 1 0\n 18 19 2 0\n 20 30 1 0\n 21 52 1 0\n 21 53 1 0\n 21 54 1 0\n 22 55 1 0\n 22 56 1 0\n 22 57 1 0\n 23 24 1 0\n 23 58 1 0\n 23 59 1 0\n 24 31 1 0\n 25 26 1 0\n 26 27 2 0\n 26 28 1 0\n 28 60 1 0\n 28 61 1 0\n 28 62 1 0\nM END\n> <title>\n637202\n> <dipole moment>\n4.713711\n> <xLogP>\n4.165000\n> <Point Group>\nC1\n> <Moments of Inertia>\n349.2024238.3 479.9340528.3 607.7236338.3 \n> <thermodynamics dE, dH, S, dG, CP>\n445.8915108.3 446.4839488.3 169.7068638.3 395.8858348.3 111.1145638.3 \n\n$$$$\n2262481\n PCMODEL v9.1 1.00000 0.00000\n\n 45 45 0 0 0 0 1 V2000\n 2.1722 8.0076 5.6072 C 0 0 0 0 0 0 \n 3.2369 7.6187 4.5789 C 0 0 0 0 0 0 \n 3.2222 6.1090 4.3262 C 0 0 0 0 0 0 \n 4.6139 8.1056 4.9927 C 0 0 0 0 0 0 \n 5.2468 7.6320 6.1535 C 0 0 0 0 0 0 \n 6.5188 8.0825 6.5239 C 0 0 0 0 0 0 \n 7.1657 9.0317 5.7361 C 0 0 0 0 0 0 \n 6.5487 9.5150 4.5806 C 0 0 0 0 0 0 \n 5.2843 9.0545 4.2101 C 0 0 0 0 0 0 \n 7.0072 7.5251 7.6727 O 0 0 0 0 0 0 \n 8.3726 7.7862 7.9984 C 0 0 0 0 0 0 \n 8.7913 6.9114 9.1838 C 0 0 0 0 0 0 \n 8.7760 5.4090 8.8627 C 0 0 0 0 0 0 \n 7.4105 4.9049 8.7378 N 0 0 0 0 0 0 \n 7.2541 3.5901 8.0951 C 0 0 0 0 0 0 \n 7.5368 3.6727 6.5849 C 0 0 0 0 0 0 \n 8.1410 2.5139 8.7406 C 0 0 0 0 0 0 \n 5.7789 3.1919 8.2904 C 0 0 0 0 0 0 \n 6.8447 5.5985 8.2372 H 0 0 0 0 0 0 \n 2.1699 9.0898 5.7782 H 0 0 0 0 0 0 \n 1.1749 7.7219 5.2554 H 0 0 0 0 0 0 \n 2.3374 7.5172 6.5728 H 0 0 0 0 0 0 \n 2.9648 8.1051 3.6325 H 0 0 0 0 0 0 \n 3.4212 5.5381 5.2397 H 0 0 0 0 0 0 \n 3.9788 5.8286 3.5851 H 0 0 0 0 0 0 \n 2.2455 5.7928 3.9440 H 0 0 0 0 0 0 \n 4.7507 6.8982 6.7852 H 0 0 0 0 0 0 \n 8.1443 9.4208 5.9949 H 0 0 0 0 0 0 \n 7.0543 10.2561 3.9665 H 0 0 0 0 0 0 \n 4.8254 9.4467 3.3051 H 0 0 0 0 0 0 \n 9.0238 7.5645 7.1439 H 0 0 0 0 0 0 \n 8.4837 8.8398 8.2804 H 0 0 0 0 0 0 \n";
sdf = sdf + " 8.1350 7.1081 10.0408 H 0 0 0 0 0 0 \n 9.8082 7.1932 9.4817 H 0 0 0 0 0 0 \n 9.3596 5.2455 7.9511 H 0 0 0 0 0 0 \n 9.2790 4.8805 9.6802 H 0 0 0 0 0 0 \n 8.5882 3.8931 6.3739 H 0 0 0 0 0 0 \n 7.3012 2.7227 6.0912 H 0 0 0 0 0 0 \n 6.9287 4.4497 6.1067 H 0 0 0 0 0 0 \n 9.2062 2.7061 8.5712 H 0 0 0 0 0 0 \n 7.9754 2.4579 9.8227 H 0 0 0 0 0 0 \n 7.9220 1.5242 8.3230 H 0 0 0 0 0 0 \n 5.1009 3.9230 7.8336 H 0 0 0 0 0 0 \n 5.5682 2.2187 7.8318 H 0 0 0 0 0 0 \n 5.5223 3.1171 9.3539 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 20 1 0\n 1 21 1 0\n 1 22 1 0\n 2 3 1 0\n 2 4 1 0\n 2 23 1 0\n 3 24 1 0\n 3 25 1 0\n 3 26 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 5 27 1 0\n 6 7 2 0\n 6 10 1 0\n 7 8 1 0\n 7 28 1 0\n 8 9 2 0\n 8 29 1 0\n 9 30 1 0\n 10 11 1 0\n 11 12 1 0\n 11 31 1 0\n 11 32 1 0\n 12 13 1 0\n 12 33 1 0\n 12 34 1 0\n 13 14 1 0\n 13 35 1 0\n 13 36 1 0\n 14 15 1 0\n 14 19 1 0\n 15 16 1 0\n 15 17 1 0\n 15 18 1 0\n 16 37 1 0\n 16 38 1 0\n 16 39 1 0\n 17 40 1 0\n 17 41 1 0\n 17 42 1 0\n 18 43 1 0\n 18 44 1 0\n 18 45 1 0\nM END\n> <title>\n2262481\n> <dipole moment>\n2.989316\n> <xLogP>\n6.436000\n> <Point Group>\nC1\n> <Moments of Inertia>\n153.3226938.3 355.4993298.3 454.6719978.3 \n> <thermodynamics dE, dH, S, dG, CP>\n290.6001288.3 291.1925668.3 149.3910688.3 246.6516118.3 78.3012628.3 \n\n$$$$\n1459868\n PCMODEL v9.1 1.00000 0.00000\n\n 43 45 0 0 0 0 1 V2000\n 13.0543 14.4484 10.9014 C 0 0 0 0 0 0 \n 12.1257 13.2655 10.9660 C 0 0 0 0 0 0 \n 10.9750 13.1737 10.1447 C 0 0 0 0 0 0 \n 10.1009 12.0765 10.2495 C 0 0 0 0 0 0 \n 8.9815 12.0100 9.5034 N 0 0 0 0 0 0 \n 8.1670 10.9393 9.6309 C 0 0 0 0 0 0 \n 8.3994 9.8671 10.4781 C 0 0 0 0 0 0 \n 9.5528 9.9511 11.2662 C 0 0 0 0 0 0 \n 10.4199 11.0478 11.1595 C 0 0 0 0 0 0 \n 11.5776 11.1217 11.9440 C 0 0 0 0 0 0 \n 12.4219 12.2226 11.8485 C 0 0 0 0 0 0 \n 7.4517 8.7043 10.6167 C 0 0 0 0 0 0 \n 8.1326 7.4008 10.6701 N 0 0 0 0 0 0 \n 8.8568 6.9528 9.4726 C 0 0 0 0 0 0 \n 7.9599 6.9042 8.2860 C 0 0 0 0 0 0 \n 7.9608 7.5655 7.0744 C 0 0 0 0 0 0 \n 6.8316 7.0950 6.3618 C 0 0 0 0 0 0 \n 6.2163 6.1777 7.1803 C 0 0 0 0 0 0 \n 6.8930 6.0551 8.3505 O 0 0 0 0 0 0 \n 8.1768 6.5865 11.7925 C 0 0 0 0 0 0 \n 8.8690 5.5699 11.8530 O 0 0 0 0 0 0 \n 7.3517 6.9944 12.9871 C 0 0 0 0 0 0 \n 6.7828 11.0566 8.6149 Cl 0 0 0 0 0 0 \n";
sdf = sdf + " 10.6364 14.2922 9.1860 C 0 0 0 0 0 0 \n 13.7854 14.4291 11.7168 H 0 0 0 0 0 0 \n 12.4928 15.3835 10.9966 H 0 0 0 0 0 0 \n 13.6054 14.4452 9.9559 H 0 0 0 0 0 0 \n 9.7841 9.1532 11.9700 H 0 0 0 0 0 0 \n 11.8289 10.3255 12.6416 H 0 0 0 0 0 0 \n 13.3114 12.2628 12.4741 H 0 0 0 0 0 0 \n 6.7305 8.6517 9.7972 H 0 0 0 0 0 0 \n 6.8574 8.8786 11.5171 H 0 0 0 0 0 0 \n 9.6868 7.6459 9.2976 H 0 0 0 0 0 0 \n 9.2981 5.9616 9.6187 H 0 0 0 0 0 0 \n 8.6844 8.3001 6.7480 H 0 0 0 0 0 0 \n 6.5050 7.3869 5.3736 H 0 0 0 0 0 0 \n 5.3359 5.5578 7.0831 H 0 0 0 0 0 0 \n 7.7219 7.9359 13.4007 H 0 0 0 0 0 0 \n 6.2973 7.0768 12.7106 H 0 0 0 0 0 0 \n 7.4352 6.2260 13.7622 H 0 0 0 0 0 0 \n 10.0126 13.9481 8.3549 H 0 0 0 0 0 0 \n 11.5393 14.7077 8.7277 H 0 0 0 0 0 0 \n 10.1050 15.0879 9.7173 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 2 3 2 0\n 2 11 1 0\n 3 4 1 0\n 3 24 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 6 7 2 0\n 6 23 1 0\n 7 8 1 0\n 7 12 1 0\n 8 9 2 0\n 8 28 1 0\n 9 10 1 0\n 10 11 2 0\n 10 29 1 0\n 11 30 1 0\n 12 13 1 0\n 12 31 1 0\n 12 32 1 0\n 13 14 1 0\n 13 20 1 0\n 14 15 1 0\n 14 33 1 0\n 14 34 1 0\n 15 16 2 0\n 15 19 1 0\n 16 17 1 0\n 16 35 1 0\n 17 18 2 0\n 17 36 1 0\n 18 19 1 0\n 18 37 1 0\n 20 21 2 0\n 20 22 1 0\n 22 38 1 0\n 22 39 1 0\n 22 40 1 0\n 24 41 1 0\n 24 42 1 0\n 24 43 1 0\nM END\n> <title>\n1459868\n> <dipole moment>\n3.251220\n> <xLogP>\n7.748000\n> <Point Group>\nC1\n> <Moments of Inertia>\n232.8339238.3 635.4601448.3 764.7940068.3 \n> <thermodynamics dE, dH, S, dG, CP>\n242.6010748.3 243.1935128.3 164.7173468.3 194.0830238.3 85.6460498.3 \n\n$$$$\n1209111\n PCMODEL v9.1 1.00000 0.00000\n\n 44 46 0 0 0 0 1 V2000\n 7.5983 12.6941 10.7020 C 0 0 0 0 0 0 \n 6.4418 11.7572 10.3865 C 0 0 0 0 0 0 \n 6.8496 10.3075 10.4964 C 0 0 0 0 0 0 \n 6.6093 9.7504 11.7104 N 0 0 0 0 0 0 \n 6.9573 8.4767 11.9418 C 0 0 0 0 0 0 \n 6.6780 7.9301 13.1878 C 0 0 0 0 0 0 \n 7.0201 6.6156 13.5124 C 0 0 0 0 0 0 \n 7.6631 5.8227 12.5735 C 0 0 0 0 0 0 \n 7.9538 6.3494 11.3163 C 0 0 0 0 0 0 \n 7.5993 7.6807 10.9794 C 0 0 0 0 0 0 \n 7.8631 8.2870 9.7281 C 0 0 0 0 0 0 \n 7.4598 9.6064 9.4526 C 0 0 0 0 0 0 \n 7.6989 10.2489 8.1133 C 0 0 0 0 0 0 \n 8.5113 7.5332 8.7289 N 0 0 0 0 0 0 \n 9.8453 7.5864 8.3916 C 0 0 0 0 0 0 \n 10.3084 6.7696 7.5997 O 0 0 0 0 0 0 \n";
sdf = sdf + " 10.6891 8.6439 9.0060 C 0 0 0 0 0 0 \n 11.9091 8.9392 8.5258 C 0 0 0 0 0 0 \n 12.8523 9.9524 9.0335 C 0 0 0 0 0 0 \n 14.2117 9.8315 8.7132 C 0 0 0 0 0 0 \n 15.1373 10.7805 9.1550 C 0 0 0 0 0 0 \n 14.7127 11.8667 9.9161 C 0 0 0 0 0 0 \n 13.3632 12.0064 10.2315 C 0 0 0 0 0 0 \n 12.4370 11.0573 9.7892 C 0 0 0 0 0 0 \n 8.0585 6.6802 8.4218 H 0 0 0 0 0 0 \n 7.2706 13.7360 10.6292 H 0 0 0 0 0 0 \n 7.9755 12.5278 11.7169 H 0 0 0 0 0 0 \n 8.4334 12.5531 10.0087 H 0 0 0 0 0 0 \n 6.0260 11.9784 9.3990 H 0 0 0 0 0 0 \n 5.6280 11.9503 11.0973 H 0 0 0 0 0 0 \n 6.1790 8.5492 13.9303 H 0 0 0 0 0 0 \n 6.7866 6.2212 14.4979 H 0 0 0 0 0 0 \n 7.9413 4.8004 12.8167 H 0 0 0 0 0 0 \n 8.4679 5.7132 10.5993 H 0 0 0 0 0 0 \n 7.9185 9.5182 7.3294 H 0 0 0 0 0 0 \n 6.8084 10.7839 7.7702 H 0 0 0 0 0 0 \n 8.5403 10.9456 8.1731 H 0 0 0 0 0 0 \n 10.3002 9.1555 9.8755 H 0 0 0 0 0 0 \n 12.2707 8.3754 7.6656 H 0 0 0 0 0 0 \n 14.5664 8.9910 8.1201 H 0 0 0 0 0 0 \n 16.1889 10.6699 8.9034 H 0 0 0 0 0 0 \n 15.4321 12.6051 10.2602 H 0 0 0 0 0 0 \n 13.0284 12.8569 10.8199 H 0 0 0 0 0 0 \n 11.3899 11.2038 10.0395 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 2 3 1 0\n 2 29 1 0\n 2 30 1 0\n 3 4 2 0\n 3 12 1 0\n 4 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 6 31 1 0\n 7 8 2 0\n 7 32 1 0\n 8 9 1 0\n 8 33 1 0\n 9 10 2 0\n 9 34 1 0\n 10 11 1 0\n 11 12 2 0\n 11 14 1 0\n 12 13 1 0\n 13 35 1 0\n 13 36 1 0\n 13 37 1 0\n 14 15 1 0\n 14 25 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 17 38 1 0\n 18 19 1 0\n 18 39 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 20 40 1 0\n 21 22 2 0\n 21 41 1 0\n 22 23 1 0\n 22 42 1 0\n 23 24 2 0\n 23 43 1 0\n 24 44 1 0\nM END\n> <title>\n1209111\n> <dipole moment>\n1.621269\n> <xLogP>\n9.155001\n> <Point Group>\nC1\n> <Moments of Inertia>\n260.0613718.3 594.0605478.3 667.1656498.3 \n> <thermodynamics dE, dH, S, dG, CP>\n278.9742438.3 279.5666508.3 159.7596898.3 231.9343118.3 84.2142728.3 \n\n$$$$\n1023834\n PCMODEL v9.1 1.00000 0.00000\n\n 25 26 0 0 0 0 1 V2000\n 4.2376 8.2433 5.7541 C 0 0 0 0 0 0 \n 5.1101 7.1935 5.3343 O 0 0 0 0 0 0 \n 6.2812 7.1496 6.0137 C 0 0 0 0 0 0 \n 6.6173 7.8972 6.9195 O 0 0 0 0 0 0 \n 7.1249 6.1008 5.5515 N 0 0 0 0 0 0 \n 6.8100 5.0972 4.6053 C 0 0 0 0 0 0 \n 7.9362 4.2773 4.4460 C 0 0 0 0 0 0 \n";
sdf = sdf + " 7.8872 3.1891 3.5440 C 0 0 0 0 0 0 \n 6.7200 2.9360 2.8267 C 0 0 0 0 0 0 \n 5.6046 3.7407 2.9893 C 0 0 0 0 0 0 \n 5.6306 4.8237 3.8751 C 0 0 0 0 0 0 \n 6.6636 1.6088 1.7326 Cl 0 0 0 0 0 0 \n 8.9304 4.7859 5.3020 C 0 0 0 0 0 0 \n 8.4486 5.8838 5.9764 C 0 0 0 0 0 0 \n 9.1671 6.7437 6.9600 C 0 0 0 0 0 0 \n 9.9208 8.2954 6.0519 Br 0 0 0 0 0 0 \n 10.6553 4.0401 5.4484 Br 0 0 0 0 0 0 \n 3.3318 8.1948 5.1437 H 0 0 0 0 0 0 \n 3.9562 8.1106 6.8035 H 0 0 0 0 0 0 \n 4.7089 9.2188 5.5984 H 0 0 0 0 0 0 \n 8.7559 2.5499 3.4103 H 0 0 0 0 0 0 \n 4.6960 3.5360 2.4274 H 0 0 0 0 0 0 \n 4.7321 5.4246 3.9734 H 0 0 0 0 0 0 \n 8.5563 7.0903 7.7937 H 0 0 0 0 0 0 \n 10.0239 6.2246 7.3996 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 14 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 7 13 1 0\n 8 9 2 0\n 8 21 1 0\n 9 10 1 0\n 9 12 1 0\n 10 11 2 0\n 10 22 1 0\n 11 23 1 0\n 13 14 2 0\n 13 17 1 0\n 14 15 1 0\n 15 16 1 0\n 15 24 1 0\n 15 25 1 0\nM END\n> <title>\n1023834\n> <dipole moment>\n3.601448\n> <xLogP>\n4.491000\n> <Point Group>\nC1\n> <Moments of Inertia>\n273.7429208.3 444.7205208.3 675.7288828.3 \n> <thermodynamics dE, dH, S, dG, CP>\n155.2976688.3 155.8900918.3 135.5332038.3 115.4808658.3 59.1590698.3 \n\n$$$$\n1066821\n PCMODEL v9.1 1.00000 0.00000\n\n 55 57 0 0 0 0 1 V2000\n 12.8752 4.7942 7.1788 C 0 0 0 0 0 0 \n 11.9097 5.6356 8.0102 C 0 0 0 0 0 0 \n 12.5972 6.9027 8.5310 C 0 0 0 0 0 0 \n 11.6275 7.7478 9.3540 C 0 0 0 0 0 0 \n 10.4179 8.0820 8.5724 N 0 0 0 0 0 0 \n 9.7275 6.9326 7.9690 C 0 0 0 0 0 0 \n 10.6719 6.0158 7.1895 C 0 0 0 0 0 0 \n 10.4347 9.3302 7.9340 C 0 0 0 0 0 0 \n 10.4420 10.5483 8.6553 C 0 0 0 0 0 0 \n 10.5409 11.7887 7.9929 C 0 0 0 0 0 0 \n 10.5887 11.8592 6.6016 C 0 0 0 0 0 0 \n 10.5409 10.6742 5.8776 C 0 0 0 0 0 0 \n 10.4611 9.4365 6.5345 C 0 0 0 0 0 0 \n 10.6901 13.1384 6.0186 N 0 0 0 0 0 0 \n 10.5518 13.4606 4.6810 C 0 0 0 0 0 0 \n 10.2945 12.6908 3.7619 O 0 0 0 0 0 0 \n 10.7136 14.9383 4.4241 C 0 0 0 0 0 0 \n 10.2677 10.6344 10.1337 C 0 0 0 0 0 0 \n 10.7541 11.5707 10.7608 O 0 0 0 0 0 0 \n 9.5154 9.6416 10.7147 N 0 0 0 0 0 0 \n 9.4557 9.4660 12.1520 C 0 0 0 0 0 0 \n 8.3195 8.5324 12.5704 C 0 0 0 0 0 0 \n 6.9254 9.0511 12.2478 C 0 0 0 0 0 0 \n 6.1429 7.7678 12.1256 C 0 0 0 0 0 0 \n 7.1437 6.8563 11.4500 C 0 0 0 0 0 0 \n 8.4444 7.2532 11.9081 O 0 0 0 0 0 0 \n 10.8144 13.9089 6.6642 H 0 0 0 0 0 0 \n 9.3824 8.8064 10.1435 H 0 0 0 0 0 0 \n 13.7466 4.5017 7.7742 H 0 0 0 0 0 0 \n 12.3870 3.8793 6.8268 H 0 0 0 0 0 0 \n 13.2335 5.3457 6.3029 H 0 0 0 0 0 0 \n 11.5879 5.0324 8.8696 H 0 0 0 0 0 0 \n 13.4581 6.6319 9.1538 H 0 0 0 0 0 0 \n 12.9824 7.4939 7.6905 H 0 0 0 0 0 0 \n 12.1500 8.6394 9.7191 H 0 0 0 0 0 0 \n 11.3180 7.1841 10.2431 H 0 0 0 0 0 0 \n 9.2758 6.3542 8.7852 H 0 0 0 0 0 0 \n";
sdf = sdf + " 8.8915 7.2533 7.3357 H 0 0 0 0 0 0 \n 10.1276 5.1100 6.8958 H 0 0 0 0 0 0 \n 10.9895 6.4984 6.2591 H 0 0 0 0 0 0 \n 10.5493 12.6998 8.5880 H 0 0 0 0 0 0 \n 10.5792 10.6681 4.7921 H 0 0 0 0 0 0 \n 10.4472 8.5521 5.9066 H 0 0 0 0 0 0 \n 11.3925 15.3969 5.1488 H 0 0 0 0 0 0 \n 9.7356 15.4228 4.4831 H 0 0 0 0 0 0 \n 11.1359 15.0860 3.4259 H 0 0 0 0 0 0 \n 10.4190 9.0336 12.4458 H 0 0 0 0 0 0 \n 9.3585 10.4441 12.6350 H 0 0 0 0 0 0 \n 8.3971 8.3373 13.6471 H 0 0 0 0 0 0 \n 6.5370 9.7233 13.0181 H 0 0 0 0 0 0 \n 6.9031 9.5840 11.2903 H 0 0 0 0 0 0 \n 5.2123 7.8722 11.5620 H 0 0 0 0 0 0 \n 5.9001 7.3842 13.1236 H 0 0 0 0 0 0 \n 6.9770 5.8012 11.6835 H 0 0 0 0 0 0 \n 7.1216 6.9816 10.3621 H 0 0 0 0 0 0 \n 1 2 1 0\n 1 29 1 0\n 1 30 1 0\n 1 31 1 0\n 2 3 1 0\n 2 7 1 0\n 2 32 1 0\n 3 4 1 0\n 3 33 1 0\n 3 34 1 0\n 4 5 1 0\n 4 35 1 0\n 4 36 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 9 18 1 0\n 10 11 2 0\n 10 41 1 0\n 11 12 1 0\n 11 14 1 0\n 12 13 2 0\n 12 42 1 0\n 13 43 1 0\n 14 15 1 0\n 14 27 1 0\n 15 16 2 0\n 15 17 1 0\n 17 44 1 0\n 17 45 1 0\n 17 46 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 20 28 1 0\n 21 22 1 0\n 21 47 1 0\n 21 48 1 0\n 22 23 1 0\n 22 26 1 0\n 22 49 1 0\n 23 24 1 0\n 23 50 1 0\n 23 51 1 0\n 24 25 1 0\n 24 52 1 0\n 24 53 1 0\n 25 26 1 0\n 25 54 1 0\n 25 55 1 0\nM END\n> <title>\n1066821\n> <dipole moment>\n2.668955\n> <xLogP>\n4.392000\n> <Point Group>\nC1\n> <Moments of Inertia>\n352.0493778.3 688.1826178.3 904.7719128.3 \n> <thermodynamics dE, dH, S, dG, CP>\n342.1040048.3 342.6964118.3 176.0743718.3 290.1998298.3 98.4929588.3 \n\n$$$$\n\n\n";