xanthone_d5mC.sdf

Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.6668    0.5828    3.6306 C   0  0  0  0  0  0
    2.6011    1.7167    2.8175 C   0  0  0  0  0  0
    2.4575   -0.8334    1.6835 C   0  0  0  0  0  0
    2.5950   -0.6910    3.0645 C   0  0  0  0  0  0
    2.1803    3.8518   -1.3566 C   0  0  0  0  0  0
    2.2559    4.7978   -0.8264 H   0  0  0  0  0  0
    2.0195    3.8447   -2.7439 C   0  0  0  0  0  0
    1.9178    2.6344   -3.4302 C   0  0  0  0  0  0
    1.9762    1.4290   -2.7305 C   0  0  0  0  0  0
    2.7730    0.6930    4.7075 H   0  0  0  0  0  0
    2.6574    2.7065    3.2638 H   0  0  0  0  0  0
    2.4002   -1.8263    1.2432 H   0  0  0  0  0  0
    2.6449   -1.5726    3.6994 H   0  0  0  0  0  0
    1.9730    4.7830   -3.2920 H   0  0  0  0  0  0
    1.7984    2.6260   -4.5122 H   0  0  0  0  0  0
    1.8933    0.4908   -3.2736 H   0  0  0  0  0  0
    2.2565   -0.9101   -1.1358 O   0  0  0  0  0  0
    2.2551    0.1848   -0.5840 C   0  0  0  0  0  0
    2.4107    2.7415    0.7064 O   0  0  0  0  0  0
    2.2469    2.6470   -0.6538 C   0  0  0  0  0  0
    2.4626    1.5791    1.4352 C   0  0  0  0  0  0
    2.3910    0.3057    0.8749 C   0  0  0  0  0  0
    2.1508    1.4403   -1.3441 C   0  0  0  0  0  0
    4.2331   -0.4150   -4.7808 N   0  0  0  0  0  0
    4.5143   -0.9230   -3.6168 C   0  0  0  0  0  0
    5.5884   -0.3972   -2.7223 C   0  0  0  0  0  0
    6.2378    0.6694   -3.1958 C   0  0  0  0  0  0
    7.0462    1.1546   -2.6597 H   0  0  0  0  0  0
    4.6981    1.2310   -6.2935 O   0  0  0  0  0  0
    4.9273    0.6816   -5.2192 C   0  0  0  0  0  0
    5.8926   -1.0755   -1.4308 C   0  0  0  0  0  0
    6.7496   -0.6160   -0.9267 H   0  0  0  0  0  0
    5.0401   -1.0171   -0.7489 H   0  0  0  0  0  0
    6.1352   -2.1300   -1.5969 H   0  0  0  0  0  0
    5.9082    1.1944   -4.4074 N   0  0  0  0  0  0
    6.3909    1.9999   -4.7814 H   0  0  0  0  0  0
    3.7410   -1.9872   -3.2282 N   0  0  0  0  0  0
    3.3107   -1.8430   -2.3074 H   0  0  0  0  0  0
    2.9916   -2.1300   -3.8990 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
2

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-151.292175292969

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0490756593644619

> <i_mmod_Times_Found-MMFF94>
79

> <r_mmod_Relative_Potential_Energy-MMFF94>
0

> <i_mmod_Conformation-MMFF94>
1

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.4957   -0.1106    3.2462 C   0  0  0  0  0  0
    0.9646    0.7449    2.2781 C   0  0  0  0  0  0
    3.6031   -0.1509    2.0637 C   0  0  0  0  0  0
    2.8135   -0.5580    3.1394 C   0  0  0  0  0  0
    1.2676    3.3060   -1.6600 C   0  0  0  0  0  0
    0.2312    3.5910   -1.4974 H   0  0  0  0  0  0
    1.9591    3.8049   -2.7662 C   0  0  0  0  0  0
    3.2905    3.4468   -2.9787 C   0  0  0  0  0  0
    3.9330    2.5893   -2.0855 C   0  0  0  0  0  0
    0.8811   -0.4278    4.0857 H   0  0  0  0  0  0
   -0.0624    1.0905    2.3663 H   0  0  0  0  0  0
    4.6303   -0.4988    1.9819 H   0  0  0  0  0  0
    3.2257   -1.2229    3.8951 H   0  0  0  0  0  0
    1.4608    4.4742   -3.4639 H   0  0  0  0  0  0
    3.8300    3.8295   -3.8433 H   0  0  0  0  0  0
    4.9716    2.3178   -2.2579 H   0  0  0  0  0  0
    5.0110    0.7247   -0.2269 O   0  0  0  0  0  0
    3.8726    1.1444   -0.0503 C   0  0  0  0  0  0
    1.1540    1.9924    0.2903 O   0  0  0  0  0  0
    1.9053    2.4414   -0.7680 C   0  0  0  0  0  0
    1.7512    1.1558    1.2005 C   0  0  0  0  0  0
    3.0660    0.7067    1.0983 C   0  0  0  0  0  0
    3.2334    2.0814   -0.9875 C   0  0  0  0  0  0
    5.5221    0.3522   -4.3562 N   0  0  0  0  0  0
    5.3068   -0.4514   -3.3562 C   0  0  0  0  0  0
    4.0800   -1.2920   -3.2197 C   0  0  0  0  0  0
    3.1866   -1.1407   -4.2008 C   0  0  0  0  0  0
    2.2524   -1.6902   -4.2387 H   0  0  0  0  0  0
    4.6939    1.2320   -6.2937 O   0  0  0  0  0  0
    4.5720    0.4733   -5.3356 C   0  0  0  0  0  0
    3.9373   -2.2368   -2.0762 C   0  0  0  0  0  0
    3.8983   -1.6970   -1.1263 H   0  0  0  0  0  0
    3.0199   -2.8299   -2.1558 H   0  0  0  0  0  0
    4.7793   -2.9358   -2.0463 H   0  0  0  0  0  0
    3.4274   -0.2760   -5.2240 N   0  0  0  0  0  0
    2.7629   -0.1512   -5.9754 H   0  0  0  0  0  0
    6.2821   -0.4779   -2.3920 N   0  0  0  0  0  0
    6.9771    0.2369   -2.5871 H   0  0  0  0  0  0
    5.9088   -0.3005   -1.4523 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
3

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-151.292098999023

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0454842187464237

> <i_mmod_Times_Found-MMFF94>
81

> <r_mmod_Relative_Potential_Energy-MMFF94>
7.62939453125e-05

> <i_mmod_Conformation-MMFF94>
2

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.7356    3.9067   -2.5630 C   0  0  0  0  0  0
    1.1294    3.4852   -1.3775 C   0  0  0  0  0  0
    3.6293    2.4768   -2.1076 C   0  0  0  0  0  0
    2.9845    3.4030   -2.9278 C   0  0  0  0  0  0
    1.0122    0.9630    2.5964 C   0  0  0  0  0  0
    0.0468    1.4192    2.8020 H   0  0  0  0  0  0
    1.5546    0.0476    3.5017 C   0  0  0  0  0  0
    2.7930   -0.5429    3.2450 C   0  0  0  0  0  0
    3.4925   -0.2174    2.0828 C   0  0  0  0  0  0
    1.2354    4.6302   -3.2029 H   0  0  0  0  0  0
    0.1575    3.8829   -1.0967 H   0  0  0  0  0  0
    4.6053    2.0967   -2.3964 H   0  0  0  0  0  0
    3.4593    3.7302   -3.8509 H   0  0  0  0  0  0
    1.0108   -0.2055    4.4092 H   0  0  0  0  0  0
    3.2137   -1.2552    3.9509 H   0  0  0  0  0  0
    4.4582   -0.6760    1.8839 H   0  0  0  0  0  0
    4.7348    0.5437   -0.3384 O   0  0  0  0  0  0
    3.6611    1.0606   -0.0511 C   0  0  0  0  0  0
    1.1066    2.1948    0.5916 O   0  0  0  0  0  0
    1.7087    1.2913    1.4320 C   0  0  0  0  0  0
    1.7702    2.5557   -0.5555 C   0  0  0  0  0  0
    3.0156    2.0519   -0.9258 C   0  0  0  0  0  0
    2.9454    0.7012    1.1816 C   0  0  0  0  0  0
    5.7522    0.3228   -4.4401 N   0  0  0  0  0  0
    5.4251   -0.4858   -3.4747 C   0  0  0  0  0  0
    4.2202   -1.3674   -3.5072 C   0  0  0  0  0  0
    3.4821   -1.2650   -4.6156 C   0  0  0  0  0  0
    2.5858   -1.8519   -4.7837 H   0  0  0  0  0  0
    5.1873    1.1560   -6.4892 O   0  0  0  0  0  0
    4.9556    0.3974   -5.5515 C   0  0  0  0  0  0
    3.9350   -2.2967   -2.3777 C   0  0  0  0  0  0
    3.7142   -1.7403   -1.4627 H   0  0  0  0  0  0
    3.0706   -2.9357   -2.5891 H   0  0  0  0  0  0
    4.7911   -2.9528   -2.1906 H   0  0  0  0  0  0
    3.8412   -0.4021   -5.6050 N   0  0  0  0  0  0
    3.2947   -0.3132   -6.4508 H   0  0  0  0  0  0
    6.2564   -0.4785   -2.3844 N   0  0  0  0  0  0
    5.7523   -0.3394   -1.5002 H   0  0  0  0  0  0
    6.9408    0.2667   -2.4743 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
4

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-150.716247558594

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.735649406909943

> <i_mmod_Times_Found-MMFF94>
2

> <r_mmod_Relative_Potential_Energy-MMFF94>
0.575927734375

> <i_mmod_Conformation-MMFF94>
3

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.3043    0.5151    3.7822 C   0  0  0  0  0  0
    2.1570    1.6748    3.0170 C   0  0  0  0  0  0
    2.5238   -0.7965    1.7648 C   0  0  0  0  0  0
    2.4882   -0.7190    3.1571 C   0  0  0  0  0  0
    1.8917    3.9731   -1.0843 C   0  0  0  0  0  0
    1.7617    4.8865   -0.5093 H   0  0  0  0  0  0
    1.8913    4.0254   -2.4803 C   0  0  0  0  0  0
    2.0525    2.8565   -3.2250 C   0  0  0  0  0  0
    2.2146    1.6330   -2.5750 C   0  0  0  0  0  0
    2.2747    0.5739    4.8679 H   0  0  0  0  0  0
    2.0133    2.6333    3.5094 H   0  0  0  0  0  0
    2.6637   -1.7590    1.2784 H   0  0  0  0  0  0
    2.6019   -1.6213    3.7538 H   0  0  0  0  0  0
    1.7622    4.9781   -2.9889 H   0  0  0  0  0  0
    2.0510    2.8953   -4.3127 H   0  0  0  0  0  0
    2.3295    0.7269   -3.1636 H   0  0  0  0  0  0
    2.6054   -0.7410   -1.0579 O   0  0  0  0  0  0
    2.4118    0.3137   -0.4639 C   0  0  0  0  0  0
    2.0468    2.7859    0.9431 O   0  0  0  0  0  0
    2.0584    2.7509   -0.4301 C   0  0  0  0  0  0
    2.1937    1.6022    1.6232 C   0  0  0  0  0  0
    2.3753    0.3676    1.0043 C   0  0  0  0  0  0
    2.2231    1.5863   -1.1779 C   0  0  0  0  0  0
    4.2681   -0.5777   -4.9610 N   0  0  0  0  0  0
    4.6059   -0.9858   -3.7733 C   0  0  0  0  0  0
    5.7813   -0.4564   -3.0196 C   0  0  0  0  0  0
    6.4757    0.4886   -3.6590 C   0  0  0  0  0  0
    7.3591    0.9577   -3.2393 H   0  0  0  0  0  0
    4.7357    0.8504   -6.6802 O   0  0  0  0  0  0
    5.0089    0.3998   -5.5708 C   0  0  0  0  0  0
    6.1251   -1.0057   -1.6774 C   0  0  0  0  0  0
    7.0666   -0.5907   -1.3014 H   0  0  0  0  0  0
    5.3455   -0.7665   -0.9481 H   0  0  0  0  0  0
    6.2406   -2.0936   -1.7226 H   0  0  0  0  0  0
    6.0935    0.9048   -4.8975 N   0  0  0  0  0  0
    6.6096    1.6163   -5.3972 H   0  0  0  0  0  0
    3.7964   -1.9440   -3.2196 N   0  0  0  0  0  0
    2.9757   -2.0855   -3.8009 H   0  0  0  0  0  0
    3.4770   -1.6993   -2.2745 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 24 30  1  0  0  0
 25 26  1  0  0  0
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 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
5

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-150.613357543945

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.966423869132996

> <i_mmod_Times_Found-MMFF94>
3

> <r_mmod_Relative_Potential_Energy-MMFF94>
0.678817749023438

> <i_mmod_Conformation-MMFF94>
4

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.4810    3.6785   -3.2333 C   0  0  0  0  0  0
    2.2217    3.6882   -2.0490 C   0  0  0  0  0  0
    0.9679    1.3409   -2.9002 C   0  0  0  0  0  0
    0.8526    2.5066   -3.6576 C   0  0  0  0  0  0
    3.8855    1.6545    1.8568 C   0  0  0  0  0  0
    4.3482    2.6078    2.0994 H   0  0  0  0  0  0
    4.0205    0.5730    2.7306 C   0  0  0  0  0  0
    3.4393   -0.6575    2.4199 C   0  0  0  0  0  0
    2.7264   -0.8108    1.2309 C   0  0  0  0  0  0
    1.3903    4.5881   -3.8227 H   0  0  0  0  0  0
    2.7079    4.6034   -1.7200 H   0  0  0  0  0  0
    0.4791    0.4271   -3.2296 H   0  0  0  0  0  0
    0.2716    2.5025   -4.5769 H   0  0  0  0  0  0
    4.5860    0.6897    3.6523 H   0  0  0  0  0  0
    3.5487   -1.4975    3.1017 H   0  0  0  0  0  0
    2.2769   -1.7701    0.9869 H   0  0  0  0  0  0
    1.4713   -0.9524   -1.3085 O   0  0  0  0  0  0
    1.8787    0.1356   -0.9151 C   0  0  0  0  0  0
    3.0784    2.6180   -0.1348 O   0  0  0  0  0  0
    3.1686    1.5080    0.6687 C   0  0  0  0  0  0
    2.3367    2.5250   -1.2861 C   0  0  0  0  0  0
    1.7144    1.3562   -1.7178 C   0  0  0  0  0  0
    2.5980    0.2753    0.3592 C   0  0  0  0  0  0
    5.4557   -0.2366   -1.8276 N   0  0  0  0  0  0
    4.6135   -0.8792   -2.5815 C   0  0  0  0  0  0
    4.1617   -0.3925   -3.9183 C   0  0  0  0  0  0
    4.6693    0.7872   -4.2844 C   0  0  0  0  0  0
    4.4297    1.2662   -5.2273 H   0  0  0  0  0  0
    6.7460    1.6336   -1.5911 O   0  0  0  0  0  0
    5.9555    0.9661   -2.2526 C   0  0  0  0  0  0
    3.2260   -1.2116   -4.7390 C   0  0  0  0  0  0
    3.0049   -0.7315   -5.6983 H   0  0  0  0  0  0
    3.6606   -2.1934   -4.9525 H   0  0  0  0  0  0
    2.2757   -1.3576   -4.2165 H   0  0  0  0  0  0
    5.5359    1.4468   -3.4679 N   0  0  0  0  0  0
    5.9337    2.3377   -3.7322 H   0  0  0  0  0  0
    4.1239   -2.0510   -2.0626 N   0  0  0  0  0  0
    4.4311   -2.1503   -1.0987 H   0  0  0  0  0  0
    3.1032   -2.0980   -2.0863 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
6

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-148.667907714844

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0391363985836506

> <i_mmod_Times_Found-MMFF94>
38

> <r_mmod_Relative_Potential_Energy-MMFF94>
2.624267578125

> <i_mmod_Conformation-MMFF94>
5

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    4.5877    0.8536    2.2111 C   0  0  0  0  0  0
    4.1793    1.9059    1.3881 C   0  0  0  0  0  0
    3.1813   -0.6702    0.9705 C   0  0  0  0  0  0
    4.0876   -0.4330    2.0042 C   0  0  0  0  0  0
    1.6105    3.7167   -2.1163 C   0  0  0  0  0  0
    2.0620    4.6786   -1.8870 H   0  0  0  0  0  0
    0.6648    3.6181   -3.1398 C   0  0  0  0  0  0
    0.0897    2.3840   -3.4478 C   0  0  0  0  0  0
    0.4637    1.2441   -2.7362 C   0  0  0  0  0  0
    5.2933    1.0394    3.0177 H   0  0  0  0  0  0
    4.5689    2.9074    1.5537 H   0  0  0  0  0  0
    2.7909   -1.6720    0.8080 H   0  0  0  0  0  0
    4.4023   -1.2498    2.6494 H   0  0  0  0  0  0
    0.3817    4.5051   -3.7018 H   0  0  0  0  0  0
   -0.6441    2.3111   -4.2469 H   0  0  0  0  0  0
    0.0188    0.2823   -2.9785 H   0  0  0  0  0  0
    1.4885   -0.9674   -1.2860 O   0  0  0  0  0  0
    1.8499    0.1609   -0.9685 C   0  0  0  0  0  0
    2.9166    2.7602   -0.4060 O   0  0  0  0  0  0
    1.9841    2.5804   -1.3979 C   0  0  0  0  0  0
    3.2699    1.6738    0.3550 C   0  0  0  0  0  0
    2.7799    0.3868    0.1475 C   0  0  0  0  0  0
    1.4134    1.3497   -1.7150 C   0  0  0  0  0  0
    4.4793    0.6527   -3.5407 N   0  0  0  0  0  0
    4.2838   -0.5763   -3.1641 C   0  0  0  0  0  0
    5.1546   -1.2897   -2.1840 C   0  0  0  0  0  0
    6.1538   -0.5562   -1.6869 C   0  0  0  0  0  0
    6.8651   -0.9401   -0.9639 H   0  0  0  0  0  0
    5.7653    2.5264   -3.3084 O   0  0  0  0  0  0
    5.5246    1.3602   -3.0082 C   0  0  0  0  0  0
    4.8863   -2.7139   -1.8382 C   0  0  0  0  0  0
    5.6199   -3.1002   -1.1225 H   0  0  0  0  0  0
    3.8955   -2.8250   -1.3872 H   0  0  0  0  0  0
    4.9343   -3.3424   -2.7332 H   0  0  0  0  0  0
    6.3254    0.7337   -2.0859 N   0  0  0  0  0  0
    7.0798    1.3008   -1.7241 H   0  0  0  0  0  0
    3.1886   -1.1985   -3.7078 N   0  0  0  0  0  0
    2.5846   -1.6243   -3.0018 H   0  0  0  0  0  0
    2.6431   -0.5243   -4.2379 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
7

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-148.66780090332

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0472176559269428

> <i_mmod_Times_Found-MMFF94>
45

> <r_mmod_Relative_Potential_Energy-MMFF94>
2.62437438964844

> <i_mmod_Conformation-MMFF94>
6

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.4769    4.5117   -1.8606 C   0  0  0  0  0  0
    1.2862    4.2136   -0.5089 C   0  0  0  0  0  0
    2.4141    2.3127   -2.2208 C   0  0  0  0  0  0
    2.0393    3.5623   -2.7155 C   0  0  0  0  0  0
    1.5387    1.3430    3.2167 C   0  0  0  0  0  0
    1.0948    2.1433    3.8033 H   0  0  0  0  0  0
    1.8609    0.1283    3.8276 C   0  0  0  0  0  0
    2.4308   -0.9035    3.0802 C   0  0  0  0  0  0
    2.6818   -0.7223    1.7198 C   0  0  0  0  0  0
    1.1867    5.4858   -2.2487 H   0  0  0  0  0  0
    0.8464    4.9571    0.1514 H   0  0  0  0  0  0
    2.8503    1.5743   -2.8904 H   0  0  0  0  0  0
    2.1846    3.7946   -3.7682 H   0  0  0  0  0  0
    1.6660   -0.0140    4.8883 H   0  0  0  0  0  0
    2.6789   -1.8485    3.5581 H   0  0  0  0  0  0
    3.1266   -1.5268    1.1387 H   0  0  0  0  0  0
    3.1281   -0.1497   -1.0141 O   0  0  0  0  0  0
    2.6112    0.7144   -0.3163 C   0  0  0  0  0  0
    1.4412    2.7495    1.3297 O   0  0  0  0  0  0
    1.7864    1.5285    1.8552 C   0  0  0  0  0  0
    1.6592    2.9647   -0.0090 C   0  0  0  0  0  0
    2.2213    2.0211   -0.8668 C   0  0  0  0  0  0
    2.3569    0.4957    1.1144 C   0  0  0  0  0  0
    4.4887   -1.0927   -5.1962 N   0  0  0  0  0  0
    4.8444   -1.0583   -3.9453 C   0  0  0  0  0  0
    6.0867   -0.3849   -3.4599 C   0  0  0  0  0  0
    6.8233    0.1878   -4.4165 C   0  0  0  0  0  0
    7.7566    0.7020   -4.2138 H   0  0  0  0  0  0
    5.0002   -0.4697   -7.3340 O   0  0  0  0  0  0
    5.2772   -0.4851   -6.1374 C   0  0  0  0  0  0
    6.4556   -0.4223   -2.0172 C   0  0  0  0  0  0
    7.4694   -0.0410   -1.8518 H   0  0  0  0  0  0
    5.7704    0.1949   -1.4298 H   0  0  0  0  0  0
    6.4270   -1.4472   -1.6330 H   0  0  0  0  0  0
    6.4233    0.1411   -5.7154 N   0  0  0  0  0  0
    6.9724    0.5627   -6.4519 H   0  0  0  0  0  0
    3.9961   -1.6840   -3.0708 N   0  0  0  0  0  0
    3.8005   -1.1589   -2.2106 H   0  0  0  0  0  0
    3.1206   -1.9201   -3.5264 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
8

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-147.094436645508

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
1.95640969276428

> <i_mmod_Times_Found-MMFF94>
1

> <r_mmod_Relative_Potential_Energy-MMFF94>
4.19773864746094

> <i_mmod_Conformation-MMFF94>
7

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    0.6621    4.7478   -1.3015 C   0  0  0  0  0  0
    0.6950    4.2707    0.0108 C   0  0  0  0  0  0
    1.8039    2.7571   -2.0606 C   0  0  0  0  0  0
    1.2155    3.9918   -2.3360 C   0  0  0  0  0  0
    1.7967    1.0531    3.2662 C   0  0  0  0  0  0
    1.3399    1.7106    4.0017 H   0  0  0  0  0  0
    2.3461   -0.1661    3.6698 C   0  0  0  0  0  0
    2.9336   -1.0156    2.7309 C   0  0  0  0  0  0
    2.9733   -0.6474    1.3858 C   0  0  0  0  0  0
    0.2028    5.7097   -1.5182 H   0  0  0  0  0  0
    0.2614    4.8631    0.8126 H   0  0  0  0  0  0
    2.2309    2.1711   -2.8714 H   0  0  0  0  0  0
    1.1871    4.3633   -3.3580 H   0  0  0  0  0  0
    2.3153   -0.4546    4.7182 H   0  0  0  0  0  0
    3.3597   -1.9651    3.0471 H   0  0  0  0  0  0
    3.4301   -1.3106    0.6547 H   0  0  0  0  0  0
    2.9670    0.2896   -1.2858 O   0  0  0  0  0  0
    2.4500    0.9887   -0.4220 C   0  0  0  0  0  0
    1.2731    2.6388    1.6062 O   0  0  0  0  0  0
    1.8336    1.4257    1.9214 C   0  0  0  0  0  0
    1.2823    3.0356    0.2915 C   0  0  0  0  0  0
    1.8346    2.2848   -0.7445 C   0  0  0  0  0  0
    2.4214    0.5744    0.9880 C   0  0  0  0  0  0
    4.8876   -1.4761   -5.2864 N   0  0  0  0  0  0
    4.8122   -0.5620   -4.3632 C   0  0  0  0  0  0
    6.0010    0.1694   -3.8295 C   0  0  0  0  0  0
    7.1668   -0.1792   -4.3809 C   0  0  0  0  0  0
    8.1115    0.2732   -4.0998 H   0  0  0  0  0  0
    6.2553   -2.6575   -6.6835 O   0  0  0  0  0  0
    6.1083   -1.8022   -5.8144 C   0  0  0  0  0  0
    5.8422    1.2197   -2.7848 C   0  0  0  0  0  0
    5.5385    0.7712   -1.8344 H   0  0  0  0  0  0
    6.7795    1.7589   -2.6099 H   0  0  0  0  0  0
    5.0917    1.9582   -3.0840 H   0  0  0  0  0  0
    7.2146   -1.1404   -5.3430 N   0  0  0  0  0  0
    8.0879   -1.4167   -5.7705 H   0  0  0  0  0  0
    3.5524   -0.2989   -3.8956 N   0  0  0  0  0  0
    2.9000   -1.0261   -4.1697 H   0  0  0  0  0  0
    3.4713   -0.1043   -2.8915 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
9

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-146.069396972656

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0473942868411541

> <i_mmod_Times_Found-MMFF94>
27

> <r_mmod_Relative_Potential_Energy-MMFF94>
5.2227783203125

> <i_mmod_Conformation-MMFF94>
8

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    0.2113    5.0509   -0.8615 C   0  0  0  0  0  0
    0.4155    4.3952    0.3549 C   0  0  0  0  0  0
    1.3784    3.2795   -2.0199 C   0  0  0  0  0  0
    0.6920    4.4937   -2.0477 C   0  0  0  0  0  0
    2.0557    0.8364    2.9643 C   0  0  0  0  0  0
    1.6461    1.3475    3.8320 H   0  0  0  0  0  0
    2.7148   -0.3846    3.1241 C   0  0  0  0  0  0
    3.2418   -1.0469    2.0143 C   0  0  0  0  0  0
    3.1116   -0.4894    0.7420 C   0  0  0  0  0  0
   -0.3241    5.9974   -0.8845 H   0  0  0  0  0  0
    0.0385    4.8336    1.2756 H   0  0  0  0  0  0
    1.7515    2.8456   -2.9449 H   0  0  0  0  0  0
    0.5310    5.0053   -2.9940 H   0  0  0  0  0  0
    2.8162   -0.8212    4.1151 H   0  0  0  0  0  0
    3.7527   -1.9991    2.1396 H   0  0  0  0  0  0
    3.5218   -1.0116   -0.1194 H   0  0  0  0  0  0
    2.7572    0.8218   -1.7474 O   0  0  0  0  0  0
    2.2999    1.3481   -0.7394 C   0  0  0  0  0  0
    1.2607    2.5995    1.6219 O   0  0  0  0  0  0
    1.9223    1.3982    1.6932 C   0  0  0  0  0  0
    1.1013    3.1797    0.3877 C   0  0  0  0  0  0
    1.5793    2.6279   -0.7989 C   0  0  0  0  0  0
    2.4511    0.7338    0.5882 C   0  0  0  0  0  0
    5.0891   -1.9003   -4.9039 N   0  0  0  0  0  0
    5.0687   -1.1370   -3.8502 C   0  0  0  0  0  0
    6.1631   -0.1796   -3.5056 C   0  0  0  0  0  0
    7.1864   -0.1665   -4.3642 C   0  0  0  0  0  0
    8.0549    0.4707   -4.2379 H   0  0  0  0  0  0
    6.2430   -2.5303   -6.7720 O   0  0  0  0  0  0
    6.1588   -1.8438   -5.7571 C   0  0  0  0  0  0
    6.0857    0.6521   -2.2718 C   0  0  0  0  0  0
    7.0240    1.1862   -2.0864 H   0  0  0  0  0  0
    5.2937    1.4009   -2.3642 H   0  0  0  0  0  0
    5.8850    0.0305   -1.3934 H   0  0  0  0  0  0
    7.1784   -0.9746   -5.4590 N   0  0  0  0  0  0
    7.9440   -0.9772   -6.1191 H   0  0  0  0  0  0
    3.9624   -1.2620   -3.0530 N   0  0  0  0  0  0
    3.6050   -0.3972   -2.6324 H   0  0  0  0  0  0
    3.2180   -1.7566   -3.5335 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
10

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-146.068893432617

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0436669178307056

> <i_mmod_Times_Found-MMFF94>
21

> <r_mmod_Relative_Potential_Energy-MMFF94>
5.22328186035156

> <i_mmod_Conformation-MMFF94>
9

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.2395    0.6645    3.7261 C   0  0  0  0  0  0
    1.6131    1.7478    3.1055 C   0  0  0  0  0  0
    3.1727   -0.0186    1.6040 C   0  0  0  0  0  0
    3.0185   -0.2181    2.9763 C   0  0  0  0  0  0
    0.5628    4.3833   -0.6504 C   0  0  0  0  0  0
   -0.0210    5.0133    0.0159 H   0  0  0  0  0  0
    0.6347    4.6905   -2.0109 C   0  0  0  0  0  0
    1.3823    3.8854   -2.8709 C   0  0  0  0  0  0
    2.0598    2.7719   -2.3729 C   0  0  0  0  0  0
    2.1194    0.5087    4.7958 H   0  0  0  0  0  0
    1.0072    2.4324    3.6939 H   0  0  0  0  0  0
    3.7793   -0.7062    1.0197 H   0  0  0  0  0  0
    3.5052   -1.0610    3.4612 H   0  0  0  0  0  0
    0.1078    5.5577   -2.4018 H   0  0  0  0  0  0
    1.4407    4.1211   -3.9315 H   0  0  0  0  0  0
    2.6398    2.1496   -3.0505 H   0  0  0  0  0  0
    3.3654    0.5576   -1.1577 O   0  0  0  0  0  0
    2.6890    1.3016   -0.4566 C   0  0  0  0  0  0
    1.1164    3.0381    1.2002 O   0  0  0  0  0  0
    1.2392    3.2697   -0.1480 C   0  0  0  0  0  0
    1.7644    1.9512    1.7326 C   0  0  0  0  0  0
    2.5431    1.0679    0.9881 C   0  0  0  0  0  0
    1.9852    2.4686   -1.0109 C   0  0  0  0  0  0
    5.4099   -0.7759   -5.4815 N   0  0  0  0  0  0
    6.1845   -1.7614   -5.1370 C   0  0  0  0  0  0
    6.3166   -2.2605   -3.7363 C   0  0  0  0  0  0
    5.5652   -1.6128   -2.8427 C   0  0  0  0  0  0
    5.5559   -1.8523   -1.7850 H   0  0  0  0  0  0
    3.9122    0.7969   -4.7912 O   0  0  0  0  0  0
    4.6600   -0.1400   -4.5241 C   0  0  0  0  0  0
    7.2467   -3.3776   -3.4114 C   0  0  0  0  0  0
    7.2680   -3.5866   -2.3364 H   0  0  0  0  0  0
    6.9383   -4.2960   -3.9209 H   0  0  0  0  0  0
    8.2679   -3.1319   -3.7200 H   0  0  0  0  0  0
    4.7589   -0.5871   -3.2308 N   0  0  0  0  0  0
    4.1897   -0.0910   -2.5405 H   0  0  0  0  0  0
    6.8884   -2.3414   -6.1606 N   0  0  0  0  0  0
    6.5378   -2.0294   -7.0620 H   0  0  0  0  0  0
    6.9947   -3.3465   -6.1168 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
11

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-145.385238647461

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0243669953197241

> <i_mmod_Times_Found-MMFF94>
56

> <r_mmod_Relative_Potential_Energy-MMFF94>
5.90693664550781

> <i_mmod_Conformation-MMFF94>
10

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    0.4955    4.5772   -2.0463 C   0  0  0  0  0  0
    0.4284    4.2770   -0.6840 C   0  0  0  0  0  0
    2.0512    2.7565   -2.3749 C   0  0  0  0  0  0
    1.3065    3.8178   -2.8904 C   0  0  0  0  0  0
    1.6253    1.7624    3.1107 C   0  0  0  0  0  0
    0.9683    2.4098    3.6861 H   0  0  0  0  0  0
    2.3232    0.7350    3.7496 C   0  0  0  0  0  0
    3.1684   -0.0995    3.0166 C   0  0  0  0  0  0
    3.3170    0.0921    1.6426 C   0  0  0  0  0  0
   -0.0837    5.4038   -2.4509 H   0  0  0  0  0  0
   -0.2042    4.8717   -0.0301 H   0  0  0  0  0  0
    2.6816    2.1707   -3.0398 H   0  0  0  0  0  0
    1.3627    4.0493   -3.9520 H   0  0  0  0  0  0
    2.2077    0.5855    4.8208 H   0  0  0  0  0  0
    3.7112   -0.8986    3.5159 H   0  0  0  0  0  0
    3.9757   -0.5577    1.0715 H   0  0  0  0  0  0
    3.4776    0.6363   -1.1276 O   0  0  0  0  0  0
    2.7538    1.3464   -0.4388 C   0  0  0  0  0  0
    1.0510    2.9888    1.1850 O   0  0  0  0  0  0
    1.7711    1.9580    1.7360 C   0  0  0  0  0  0
    1.1728    3.2161   -0.1639 C   0  0  0  0  0  0
    1.9807    2.4597   -1.0112 C   0  0  0  0  0  0
    2.6156    1.1226    1.0082 C   0  0  0  0  0  0
    5.5386   -0.6753   -5.4493 N   0  0  0  0  0  0
    6.1383   -1.7898   -5.1521 C   0  0  0  0  0  0
    6.1231   -2.4010   -3.7903 C   0  0  0  0  0  0
    5.4398   -1.7064   -2.8772 C   0  0  0  0  0  0
    5.3302   -2.0227   -1.8457 H   0  0  0  0  0  0
    4.2579    1.0540   -4.6991 O   0  0  0  0  0  0
    4.8452   -0.0013   -4.4756 C   0  0  0  0  0  0
    6.8091   -3.6974   -3.5306 C   0  0  0  0  0  0
    7.8874   -3.6015   -3.6924 H   0  0  0  0  0  0
    6.6576   -4.0359   -2.5000 H   0  0  0  0  0  0
    6.4235   -4.4779   -4.1944 H   0  0  0  0  0  0
    4.8255   -0.5393   -3.2136 N   0  0  0  0  0  0
    4.2986   -0.0144   -2.5110 H   0  0  0  0  0  0
    6.8132   -2.3877   -6.1849 N   0  0  0  0  0  0
    6.8986   -1.7544   -6.9750 H   0  0  0  0  0  0
    7.6928   -2.8280   -5.9487 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
12

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-145.374404907227

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.043856181204319

> <i_mmod_Times_Found-MMFF94>
2

> <r_mmod_Relative_Potential_Energy-MMFF94>
5.91777038574219

> <i_mmod_Conformation-MMFF94>
11

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.8029   -0.3328    2.7091 C   0  0  0  0  0  0
    1.0341    0.6429    2.0701 C   0  0  0  0  0  0
    3.6726    0.1889    1.2691 C   0  0  0  0  0  0
    3.1206   -0.5600    2.3089 C   0  0  0  0  0  0
    0.3838    3.9980   -1.1684 C   0  0  0  0  0  0
   -0.6298    4.0992   -0.7891 H   0  0  0  0  0  0
    0.8101    4.7915   -2.2360 C   0  0  0  0  0  0
    2.1090    4.6624   -2.7304 C   0  0  0  0  0  0
    2.9846    3.7396   -2.1574 C   0  0  0  0  0  0
    1.3719   -0.9198    3.5166 H   0  0  0  0  0  0
    0.0070    0.8132    2.3821 H   0  0  0  0  0  0
    4.6971    0.0079    0.9538 H   0  0  0  0  0  0
    3.7159   -1.3240    2.8031 H   0  0  0  0  0  0
    0.1268    5.5083   -2.6854 H   0  0  0  0  0  0
    2.4379    5.2773   -3.5646 H   0  0  0  0  0  0
    3.9949    3.6355   -2.5451 H   0  0  0  0  0  0
    4.6143    1.8319   -0.8398 O   0  0  0  0  0  0
    3.4542    1.9699   -0.4636 C   0  0  0  0  0  0
    0.7609    2.3331    0.4536 O   0  0  0  0  0  0
    1.2562    3.0724   -0.5924 C   0  0  0  0  0  0
    1.5817    1.3938    1.0282 C   0  0  0  0  0  0
    2.8980    1.1644    0.6334 C   0  0  0  0  0  0
    2.5520    2.9482   -1.0886 C   0  0  0  0  0  0
    4.0726   -1.7907   -3.9815 N   0  0  0  0  0  0
    5.2409   -2.1461   -4.4277 C   0  0  0  0  0  0
    6.5187   -1.4909   -4.0181 C   0  0  0  0  0  0
    6.3759   -0.4907   -3.1450 C   0  0  0  0  0  0
    7.2099    0.0776   -2.7475 H   0  0  0  0  0  0
    2.9049   -0.3774   -2.6249 O   0  0  0  0  0  0
    3.9792   -0.7584   -3.0826 C   0  0  0  0  0  0
    7.8242   -1.9712   -4.5508 C   0  0  0  0  0  0
    7.9665   -3.0328   -4.3247 H   0  0  0  0  0  0
    7.8707   -1.8351   -5.6360 H   0  0  0  0  0  0
    8.6659   -1.4245   -4.1122 H   0  0  0  0  0  0
    5.1406   -0.1368   -2.6984 N   0  0  0  0  0  0
    5.0276    0.6232   -2.0252 H   0  0  0  0  0  0
    5.2367   -3.1801   -5.3279 N   0  0  0  0  0  0
    5.8984   -3.1121   -6.0901 H   0  0  0  0  0  0
    4.2931   -3.3731   -5.6520 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
13

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-144.644683837891

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0427057668566704

> <i_mmod_Times_Found-MMFF94>
33

> <r_mmod_Relative_Potential_Energy-MMFF94>
6.64749145507812

> <i_mmod_Conformation-MMFF94>
12

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.5221   -0.1335    3.0257 C   0  0  0  0  0  0
    0.8615    0.8255    2.2541 C   0  0  0  0  0  0
    3.4978    0.1172    1.6563 C   0  0  0  0  0  0
    2.8388   -0.4876    2.7271 C   0  0  0  0  0  0
    0.6311    3.8893   -1.3134 C   0  0  0  0  0  0
   -0.3911    4.0949   -1.0064 H   0  0  0  0  0  0
    1.1698    4.5449   -2.4229 C   0  0  0  0  0  0
    2.4798    4.2803   -2.8255 C   0  0  0  0  0  0
    3.2542    3.3601   -2.1184 C   0  0  0  0  0  0
    1.0077   -0.6076    3.8583 H   0  0  0  0  0  0
   -0.1650    1.0956    2.4879 H   0  0  0  0  0  0
    4.5220   -0.1613    1.4209 H   0  0  0  0  0  0
    3.3503   -1.2373    3.3259 H   0  0  0  0  0  0
    0.5652    5.2587   -2.9773 H   0  0  0  0  0  0
    2.8956    4.7862   -3.6935 H   0  0  0  0  0  0
    4.2722    3.1498   -2.4362 H   0  0  0  0  0  0
    4.6668    1.4789   -0.5369 O   0  0  0  0  0  0
    3.5022    1.7324   -0.2441 C   0  0  0  0  0  0
    0.7987    2.3661    0.4744 O   0  0  0  0  0  0
    1.4016    2.9662   -0.6037 C   0  0  0  0  0  0
    1.5166    1.4326    1.1810 C   0  0  0  0  0  0
    2.8312    1.0765    0.8876 C   0  0  0  0  0  0
    2.7092    2.7067   -1.0085 C   0  0  0  0  0  0
    3.9924   -1.5621   -4.2238 N   0  0  0  0  0  0
    5.1370   -1.7943   -4.7949 C   0  0  0  0  0  0
    6.4326   -1.2282   -4.3146 C   0  0  0  0  0  0
    6.3333   -0.4521   -3.2325 C   0  0  0  0  0  0
    7.1833    0.0373   -2.7694 H   0  0  0  0  0  0
    2.8924   -0.4976   -2.5331 O   0  0  0  0  0  0
    3.9427   -0.7551   -3.1154 C   0  0  0  0  0  0
    7.7028   -1.5159   -5.0375 C   0  0  0  0  0  0
    7.6304   -1.2036   -6.0843 H   0  0  0  0  0  0
    8.5509   -0.9847   -4.5924 H   0  0  0  0  0  0
    7.9296   -2.5863   -5.0063 H   0  0  0  0  0  0
    5.1230   -0.2304   -2.6521 N   0  0  0  0  0  0
    5.0414    0.3707   -1.8302 H   0  0  0  0  0  0
    5.0912   -2.6179   -5.8899 N   0  0  0  0  0  0
    4.1866   -3.0756   -5.9600 H   0  0  0  0  0  0
    5.8595   -3.2681   -5.9927 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
14

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-144.620651245117

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0456146746873856

> <i_mmod_Times_Found-MMFF94>
6

> <r_mmod_Relative_Potential_Energy-MMFF94>
6.67152404785156

> <i_mmod_Conformation-MMFF94>
13

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.3055    4.1969   -3.0631 C   0  0  0  0  0  0
    1.6228    3.0648   -2.6118 C   0  0  0  0  0  0
    4.0285    3.8246   -1.4100 C   0  0  0  0  0  0
    3.5057    4.5785   -2.4610 C   0  0  0  0  0  0
    1.1428   -0.6902    0.1868 C   0  0  0  0  0  0
    0.2182   -0.9041   -0.3446 H   0  0  0  0  0  0
    1.5718   -1.5370    1.2118 C   0  0  0  0  0  0
    2.7588   -1.2662    1.8946 C   0  0  0  0  0  0
    3.5213   -0.1501    1.5494 C   0  0  0  0  0  0
    1.8985    4.7806   -3.8857 H   0  0  0  0  0  0
    0.6935    2.7643   -3.0906 H   0  0  0  0  0  0
    4.9657    4.1173   -0.9421 H   0  0  0  0  0  0
    4.0331    5.4627   -2.8111 H   0  0  0  0  0  0
    0.9743   -2.4052    1.4816 H   0  0  0  0  0  0
    3.0855   -1.9208    2.6995 H   0  0  0  0  0  0
    4.4454    0.0655    2.0816 H   0  0  0  0  0  0
    4.9630    2.1077    0.6426 O   0  0  0  0  0  0
    3.8849    1.8589    0.1176 C   0  0  0  0  0  0
    1.4108    1.2111   -1.1760 O   0  0  0  0  0  0
    1.9000    0.4301   -0.1590 C   0  0  0  0  0  0
    2.1390    2.3106   -1.5572 C   0  0  0  0  0  0
    3.3411    2.6908   -0.9651 C   0  0  0  0  0  0
    3.0870    0.6923    0.5204 C   0  0  0  0  0  0
    3.2773   -1.0887   -3.2279 N   0  0  0  0  0  0
    4.2841   -1.2325   -2.4177 C   0  0  0  0  0  0
    5.4582   -0.3107   -2.3863 C   0  0  0  0  0  0
    5.4021    0.6948   -3.2635 C   0  0  0  0  0  0
    6.1811    1.4444   -3.3528 H   0  0  0  0  0  0
    2.3407    0.1700   -4.8880 O   0  0  0  0  0  0
    3.2654   -0.0376   -4.1068 C   0  0  0  0  0  0
    6.5830   -0.5438   -1.4371 C   0  0  0  0  0  0
    7.0274   -1.5305   -1.6023 H   0  0  0  0  0  0
    7.3763    0.2013   -1.5594 H   0  0  0  0  0  0
    6.2342   -0.4872   -0.4014 H   0  0  0  0  0  0
    4.3337    0.8238   -4.0966 N   0  0  0  0  0  0
    4.2692    1.5896   -4.7535 H   0  0  0  0  0  0
    4.2009   -2.2963   -1.5573 N   0  0  0  0  0  0
    3.2595   -2.6795   -1.5540 H   0  0  0  0  0  0
    4.5345   -2.1260   -0.6163 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
15

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-143.57682800293

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0304802283644676

> <i_mmod_Times_Found-MMFF94>
86

> <r_mmod_Relative_Potential_Energy-MMFF94>
7.71534729003906

> <i_mmod_Conformation-MMFF94>
14

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.6021    3.7118   -3.3700 C   0  0  0  0  0  0
    2.4404    3.6282   -2.2557 C   0  0  0  0  0  0
    0.6983    1.5291   -2.8618 C   0  0  0  0  0  0
    0.7296    2.6648   -3.6714 C   0  0  0  0  0  0
    4.1809    1.4034    1.5105 C   0  0  0  0  0  0
    4.8224    2.2687    1.6614 H   0  0  0  0  0  0
    4.2591    0.3147    2.3825 C   0  0  0  0  0  0
    3.4384   -0.7980    2.1905 C   0  0  0  0  0  0
    2.5415   -0.8254    1.1222 C   0  0  0  0  0  0
    1.6315    4.5962   -4.0025 H   0  0  0  0  0  0
    3.1269    4.4413   -2.0303 H   0  0  0  0  0  0
    0.0226    0.7099   -3.0969 H   0  0  0  0  0  0
    0.0747    2.7340   -4.5368 H   0  0  0  0  0  0
    4.9569    0.3393    3.2167 H   0  0  0  0  0  0
    3.4933   -1.6400    2.8769 H   0  0  0  0  0  0
    1.8983   -1.6899    0.9716 H   0  0  0  0  0  0
    0.8571   -0.7225   -1.1472 O   0  0  0  0  0  0
    1.5547    0.2527   -0.8982 C   0  0  0  0  0  0
    3.2661    2.4897   -0.3676 O   0  0  0  0  0  0
    3.2819    1.3824    0.4430 C   0  0  0  0  0  0
    2.4088    2.4965   -1.4398 C   0  0  0  0  0  0
    1.5422    1.4508   -1.7494 C   0  0  0  0  0  0
    2.4703    0.2671    0.2514 C   0  0  0  0  0  0
    5.8692    0.6975   -2.0976 N   0  0  0  0  0  0
    5.3612   -0.4901   -1.9478 C   0  0  0  0  0  0
    4.3452   -1.0770   -2.8712 C   0  0  0  0  0  0
    3.9833   -0.2817   -3.8813 C   0  0  0  0  0  0
    3.2525   -0.5720   -4.6285 H   0  0  0  0  0  0
    5.8856    2.6127   -3.3422 O   0  0  0  0  0  0
    5.4619    1.4763   -3.1487 C   0  0  0  0  0  0
    3.8148   -2.4510   -2.6440 C   0  0  0  0  0  0
    3.2966   -2.5123   -1.6822 H   0  0  0  0  0  0
    3.1017   -2.7429   -3.4223 H   0  0  0  0  0  0
    4.6286   -3.1831   -2.6494 H   0  0  0  0  0  0
    4.5280    0.9587   -4.0110 N   0  0  0  0  0  0
    4.2510    1.5784   -4.7602 H   0  0  0  0  0  0
    5.8078   -1.1889   -0.8565 N   0  0  0  0  0  0
    6.3127   -0.5756   -0.2225 H   0  0  0  0  0  0
    5.1069   -1.7316   -0.3667 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
16

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-143.57682800293

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0278612468391657

> <i_mmod_Times_Found-MMFF94>
77

> <r_mmod_Relative_Potential_Energy-MMFF94>
7.71534729003906

> <i_mmod_Conformation-MMFF94>
15

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    3.6382    0.8238    2.9446 C   0  0  0  0  0  0
    3.3078    1.9308    2.1593 C   0  0  0  0  0  0
    2.7802   -0.6523    1.2342 C   0  0  0  0  0  0
    3.3749   -0.4667    2.4826 C   0  0  0  0  0  0
    1.5974    3.9285   -1.7459 C   0  0  0  0  0  0
    1.8497    4.8889   -1.3040 H   0  0  0  0  0  0
    1.0221    3.8750   -3.0177 C   0  0  0  0  0  0
    0.7033    2.6431   -3.5914 C   0  0  0  0  0  0
    0.9612    1.4625   -2.8942 C   0  0  0  0  0  0
    4.1076    0.9684    3.9146 H   0  0  0  0  0  0
    3.5215    2.9340    2.5185 H   0  0  0  0  0  0
    2.5829   -1.6572    0.8696 H   0  0  0  0  0  0
    3.6390   -1.3279    3.0912 H   0  0  0  0  0  0
    0.8257    4.7955   -3.5620 H   0  0  0  0  0  0
    0.2574    2.6030   -4.5820 H   0  0  0  0  0  0
    0.7173    0.5019   -3.3404 H   0  0  0  0  0  0
    1.5623   -0.8158   -1.3214 O   0  0  0  0  0  0
    1.8248    0.2939   -0.8669 C   0  0  0  0  0  0
    2.4157    2.8892    0.2022 O   0  0  0  0  0  0
    1.8562    2.7498   -1.0439 C   0  0  0  0  0  0
    2.7124    1.7501    0.9095 C   0  0  0  0  0  0
    2.4508    0.4601    0.4533 C   0  0  0  0  0  0
    1.5381    1.5229   -1.6214 C   0  0  0  0  0  0
    4.6633    0.0450   -2.2436 N   0  0  0  0  0  0
    4.6955   -1.0300   -2.9746 C   0  0  0  0  0  0
    5.6763   -1.2361   -4.0841 C   0  0  0  0  0  0
    6.5251   -0.2230   -4.2788 C   0  0  0  0  0  0
    7.2948   -0.2356   -5.0428 H   0  0  0  0  0  0
    5.5696    2.0993   -1.8344 O   0  0  0  0  0  0
    5.5530    1.0565   -2.4827 C   0  0  0  0  0  0
    5.6794   -2.5054   -4.8648 C   0  0  0  0  0  0
    4.7369   -2.6253   -5.4085 H   0  0  0  0  0  0
    6.4906   -2.5257   -5.6004 H   0  0  0  0  0  0
    5.8137   -3.3663   -4.2020 H   0  0  0  0  0  0
    6.4585    0.8916   -3.5007 N   0  0  0  0  0  0
    7.0950    1.6659   -3.6316 H   0  0  0  0  0  0
    3.7626   -1.9909   -2.6803 N   0  0  0  0  0  0
    3.0111   -1.6226   -2.0856 H   0  0  0  0  0  0
    3.3698   -2.4947   -3.4636 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
17

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-143.354293823242

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0390343889594078

> <i_mmod_Times_Found-MMFF94>
23

> <r_mmod_Relative_Potential_Energy-MMFF94>
7.93788146972656

> <i_mmod_Conformation-MMFF94>
16

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    0.6107    3.9018   -2.9231 C   0  0  0  0  0  0
    1.3063    3.9653   -1.7134 C   0  0  0  0  0  0
    0.6797    1.4873   -2.8420 C   0  0  0  0  0  0
    0.2978    2.6640   -3.4872 C   0  0  0  0  0  0
    3.5002    1.9984    1.9587 C   0  0  0  0  0  0
    3.7043    3.0059    2.3116 H   0  0  0  0  0  0
    3.9576    0.8978    2.6874 C   0  0  0  0  0  0
    3.7038   -0.3975    2.2337 C   0  0  0  0  0  0
    2.9932   -0.5940    1.0492 C   0  0  0  0  0  0
    0.3188    4.8187   -3.4290 H   0  0  0  0  0  0
    1.5554    4.9307   -1.2809 H   0  0  0  0  0  0
    0.4444    0.5230   -3.2850 H   0  0  0  0  0  0
   -0.2372    2.6153   -4.4323 H   0  0  0  0  0  0
    4.5153    1.0521    3.6079 H   0  0  0  0  0  0
    4.0621   -1.2530    2.8006 H   0  0  0  0  0  0
    2.7977   -1.6016    0.6918 H   0  0  0  0  0  0
    1.5351   -0.7821   -1.3727 O   0  0  0  0  0  0
    1.7911    0.3338   -0.9296 C   0  0  0  0  0  0
    2.3674    2.9398    0.1216 O   0  0  0  0  0  0
    2.7878    1.8068    0.7735 C   0  0  0  0  0  0
    1.6906    2.7906   -1.0640 C   0  0  0  0  0  0
    1.3749    1.5578   -1.6305 C   0  0  0  0  0  0
    2.5386    0.5122    0.3239 C   0  0  0  0  0  0
    4.4746    0.2330   -2.6052 N   0  0  0  0  0  0
    4.5928   -0.9324   -3.1700 C   0  0  0  0  0  0
    5.8931   -1.4673   -3.6784 C   0  0  0  0  0  0
    6.9405   -0.6564   -3.5044 C   0  0  0  0  0  0
    7.9438   -0.9092   -3.8296 H   0  0  0  0  0  0
    5.5343    2.1335   -1.9167 O   0  0  0  0  0  0
    5.5775    1.0273   -2.4482 C   0  0  0  0  0  0
    5.9546   -2.7990   -4.3441 C   0  0  0  0  0  0
    5.2779   -2.8326   -5.2040 H   0  0  0  0  0  0
    6.9629   -3.0227   -4.7087 H   0  0  0  0  0  0
    5.6723   -3.5924   -3.6447 H   0  0  0  0  0  0
    6.7831    0.5537   -2.9016 N   0  0  0  0  0  0
    7.5636    1.1813   -2.7653 H   0  0  0  0  0  0
    3.4436   -1.6727   -3.2780 N   0  0  0  0  0  0
    3.5350   -2.6708   -3.1468 H   0  0  0  0  0  0
    2.6962   -1.3052   -2.6777 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
18

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-143.351715087891

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0411731153726578

> <i_mmod_Times_Found-MMFF94>
12

> <r_mmod_Relative_Potential_Energy-MMFF94>
7.94046020507812

> <i_mmod_Conformation-MMFF94>
17

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.3080    4.2261   -2.2464 C   0  0  0  0  0  0
    1.0064    4.0532   -0.8935 C   0  0  0  0  0  0
    2.4943    2.1215   -2.2530 C   0  0  0  0  0  0
    2.0523    3.2610   -2.9253 C   0  0  0  0  0  0
    1.1866    1.6700    3.1624 C   0  0  0  0  0  0
    0.6014    2.4732    3.6034 H   0  0  0  0  0  0
    1.5822    0.5853    3.9485 C   0  0  0  0  0  0
    2.3345   -0.4485    3.3886 C   0  0  0  0  0  0
    2.6922   -0.3993    2.0409 C   0  0  0  0  0  0
    0.9659    5.1142   -2.7722 H   0  0  0  0  0  0
    0.4274    4.8084   -0.3683 H   0  0  0  0  0  0
    3.0743    1.3756   -2.7894 H   0  0  0  0  0  0
    2.2970    3.3914   -3.9780 H   0  0  0  0  0  0
    1.3039    0.5469    4.9992 H   0  0  0  0  0  0
    2.6426   -1.2919    4.0020 H   0  0  0  0  0  0
    3.2793   -1.2038    1.6045 H   0  0  0  0  0  0
    3.3116   -0.1195   -0.7037 O   0  0  0  0  0  0
    2.6565    0.7654   -0.1648 C   0  0  0  0  0  0
    1.1151    2.8234    1.1115 O   0  0  0  0  0  0
    1.5426    1.7236    1.8134 C   0  0  0  0  0  0
    1.4513    2.9151   -0.2170 C   0  0  0  0  0  0
    2.1943    1.9537   -0.8994 C   0  0  0  0  0  0
    2.2930    0.6892    1.2585 C   0  0  0  0  0  0
    5.0259    0.2245   -3.9861 N   0  0  0  0  0  0
    5.5521   -0.8862   -3.5620 C   0  0  0  0  0  0
    6.2921   -1.8325   -4.4531 C   0  0  0  0  0  0
    6.3725   -1.4542   -5.7320 C   0  0  0  0  0  0
    6.8852   -2.0372   -6.4893 H   0  0  0  0  0  0
    4.6404    1.5930   -5.7704 O   0  0  0  0  0  0
    5.1296    0.5659   -5.3069 C   0  0  0  0  0  0
    6.8973   -3.0762   -3.8986 C   0  0  0  0  0  0
    6.1210   -3.7393   -3.5037 H   0  0  0  0  0  0
    7.4500   -3.6326   -4.6631 H   0  0  0  0  0  0
    7.5986   -2.8383   -3.0923 H   0  0  0  0  0  0
    5.8027   -0.2886   -6.1436 N   0  0  0  0  0  0
    5.8547    0.0126   -7.1071 H   0  0  0  0  0  0
    5.3950   -1.1641   -2.2293 N   0  0  0  0  0  0
    5.2373   -2.1320   -1.9850 H   0  0  0  0  0  0
    4.6747   -0.5784   -1.7871 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
19

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-142.593292236328

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0460026487708092

> <i_mmod_Times_Found-MMFF94>
28

> <r_mmod_Relative_Potential_Energy-MMFF94>
8.69888305664062

> <i_mmod_Conformation-MMFF94>
18

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.3607    0.4315    3.8632 C   0  0  0  0  0  0
    0.9004    1.4712    3.0519 C   0  0  0  0  0  0
    2.8612   -0.2811    2.1079 C   0  0  0  0  0  0
    2.3400   -0.4441    3.3918 C   0  0  0  0  0  0
    0.8450    3.9413   -0.9553 C   0  0  0  0  0  0
    0.0807    4.5674   -0.5023 H   0  0  0  0  0  0
    1.2754    4.2039   -2.2580 C   0  0  0  0  0  0
    2.2549    3.4027   -2.8452 C   0  0  0  0  0  0
    2.8064    2.3394   -2.1303 C   0  0  0  0  0  0
    0.9543    0.3040    4.8639 H   0  0  0  0  0  0
    0.1368    2.1502    3.4232 H   0  0  0  0  0  0
    3.6235   -0.9637    1.7399 H   0  0  0  0  0  0
    2.6967   -1.2536    4.0242 H   0  0  0  0  0  0
    0.8461    5.0312   -2.8178 H   0  0  0  0  0  0
    2.5911    3.5968   -3.8622 H   0  0  0  0  0  0
    3.5680    1.7200   -2.5959 H   0  0  0  0  0  0
    3.7939    0.2168   -0.5147 O   0  0  0  0  0  0
    2.9296    0.9560   -0.0573 C   0  0  0  0  0  0
    0.9124    2.6828    1.0336 O   0  0  0  0  0  0
    1.3926    2.8747   -0.2387 C   0  0  0  0  0  0
    1.4188    1.6379    1.7662 C   0  0  0  0  0  0
    2.3968    0.7619    1.3000 C   0  0  0  0  0  0
    2.3709    2.0772   -0.8294 C   0  0  0  0  0  0
    4.6926   -0.0067   -4.1189 N   0  0  0  0  0  0
    5.3118   -1.0527   -3.6574 C   0  0  0  0  0  0
    6.3740   -1.7769   -4.4218 C   0  0  0  0  0  0
    6.6484   -1.2656   -5.6253 C   0  0  0  0  0  0
    7.3898   -1.6911   -6.2928 H   0  0  0  0  0  0
    4.4744    1.4757   -5.8393 O   0  0  0  0  0  0
    5.0128    0.4831   -5.3555 C   0  0  0  0  0  0
    7.0254   -2.9881   -3.8481 C   0  0  0  0  0  0
    6.2784   -3.7513   -3.6075 H   0  0  0  0  0  0
    7.7386   -3.4343   -4.5495 H   0  0  0  0  0  0
    7.5740   -2.7345   -2.9354 H   0  0  0  0  0  0
    5.9864   -0.1642   -6.0740 N   0  0  0  0  0  0
    6.1811    0.2347   -6.9822 H   0  0  0  0  0  0
    4.9440   -1.4751   -2.4067 N   0  0  0  0  0  0
    5.6831   -1.8225   -1.8113 H   0  0  0  0  0  0
    4.3979   -0.7684   -1.8968 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
20

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-142.592208862305

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0356079079210758

> <i_mmod_Times_Found-MMFF94>
26

> <r_mmod_Relative_Potential_Energy-MMFF94>
8.69996643066406

> <i_mmod_Conformation-MMFF94>
19

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    4.1833    0.2651    2.4202 C   0  0  0  0  0  0
    4.1346    1.3597    1.5538 C   0  0  0  0  0  0
    2.4664   -0.8398    1.1283 C   0  0  0  0  0  0
    3.3480   -0.8330    2.2089 C   0  0  0  0  0  0
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    1.6611    3.7366   -3.3476 C   0  0  0  0  0  0
    0.7746    2.7063   -3.6668 C   0  0  0  0  0  0
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    4.8682    0.2732    3.2656 H   0  0  0  0  0  0
    4.7832    2.2165    1.7221 H   0  0  0  0  0  0
    1.8115   -1.6926    0.9638 H   0  0  0  0  0  0
    3.3789   -1.6812    2.8893 H   0  0  0  0  0  0
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    4.5021   -1.1392   -2.6512 C   0  0  0  0  0  0
    3.9598   -0.5681   -3.7301 C   0  0  0  0  0  0
    3.2133   -1.0591   -4.3452 H   0  0  0  0  0  0
    5.5481    2.5552   -3.8645 O   0  0  0  0  0  0
    5.2732    1.4342   -3.4438 C   0  0  0  0  0  0
    4.1812   -2.5119   -2.1680 C   0  0  0  0  0  0
    3.4761   -3.0230   -2.8321 H   0  0  0  0  0  0
    5.0883   -3.1228   -2.1185 H   0  0  0  0  0  0
    3.7300   -2.4785   -1.1722 H   0  0  0  0  0  0
    4.3343    0.6850   -4.1082 N   0  0  0  0  0  0
    3.9280    1.1333   -4.9179 H   0  0  0  0  0  0
    6.1217   -0.7465   -0.7978 N   0  0  0  0  0  0
    5.5221   -1.2436   -0.1498 H   0  0  0  0  0  0
    6.6155    0.0136   -0.3384 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
21

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-142.585647583008

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
1.28159511089325

> <i_mmod_Times_Found-MMFF94>
3

> <r_mmod_Relative_Potential_Energy-MMFF94>
8.70652770996094

> <i_mmod_Conformation-MMFF94>
20

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.5720    0.5719    3.9419 C   0  0  0  0  0  0
    1.1893    1.6657    3.1621 C   0  0  0  0  0  0
    2.6833   -0.4077    2.0325 C   0  0  0  0  0  0
    2.3179   -0.4642    3.3778 C   0  0  0  0  0  0
    1.0077    4.0572   -0.8889 C   0  0  0  0  0  0
    0.4312    4.8125   -0.3613 H   0  0  0  0  0  0
    1.2941    4.2246   -2.2458 C   0  0  0  0  0  0
    2.0325    3.2578   -2.9285 C   0  0  0  0  0  0
    2.4856    2.1229   -2.2557 C   0  0  0  0  0  0
    1.2870    0.5273    4.9906 H   0  0  0  0  0  0
    0.6075    2.4698    3.6058 H   0  0  0  0  0  0
    3.2628   -1.2156    1.5921 H   0  0  0  0  0  0
    2.6139   -1.3158    3.9858 H   0  0  0  0  0  0
    0.9417    5.1081   -2.7726 H   0  0  0  0  0  0
    2.2601    3.3807   -3.9860 H   0  0  0  0  0  0
    3.0571    1.3737   -2.7965 H   0  0  0  0  0  0
    3.3462   -0.0970   -0.6984 O   0  0  0  0  0  0
    2.6720    0.7758   -0.1635 C   0  0  0  0  0  0
    1.1366    2.8343    1.1191 O   0  0  0  0  0  0
    1.4611    2.9222   -0.2126 C   0  0  0  0  0  0
    1.5522    1.7262    1.8152 C   0  0  0  0  0  0
    2.2979    0.6904    1.2565 C   0  0  0  0  0  0
    2.2000    1.9601   -0.8983 C   0  0  0  0  0  0
    4.6417   -0.0661   -4.1858 N   0  0  0  0  0  0
    5.2817   -1.0860   -3.6952 C   0  0  0  0  0  0
    6.4987   -1.6725   -4.3370 C   0  0  0  0  0  0
    6.8902   -1.0650   -5.4607 C   0  0  0  0  0  0
    7.7514   -1.3861   -6.0366 H   0  0  0  0  0  0
    4.5289    1.4972   -5.8436 O   0  0  0  0  0  0
    5.0836    0.5247   -5.3379 C   0  0  0  0  0  0
    7.1695   -2.8616   -3.7397 C   0  0  0  0  0  0
    6.4670   -3.6964   -3.6492 H   0  0  0  0  0  0
    8.0099   -3.2027   -4.3537 H   0  0  0  0  0  0
    7.5615   -2.6240   -2.7456 H   0  0  0  0  0  0
    6.2013    0.0057   -5.9419 N   0  0  0  0  0  0
    6.4825    0.4754   -6.7917 H   0  0  0  0  0  0
    4.7845   -1.6147   -2.5327 N   0  0  0  0  0  0
    5.4620   -1.9455   -1.8598 H   0  0  0  0  0  0
    4.1196   -0.9847   -2.0652 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
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 25 37  1  0  0  0
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 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
22

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-142.585006713867

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.0907125771045685

> <i_mmod_Times_Found-MMFF94>
11

> <r_mmod_Relative_Potential_Energy-MMFF94>
8.70716857910156

> <i_mmod_Conformation-MMFF94>
21

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.2837    4.2166   -2.2508 C   0  0  0  0  0  0
    0.8432    3.9416   -0.9541 C   0  0  0  0  0  0
    2.8176    2.3542   -2.1272 C   0  0  0  0  0  0
    2.2705    3.4234   -2.8366 C   0  0  0  0  0  0
    0.9122    1.4714    3.0528 C   0  0  0  0  0  0
    0.1438    2.1451    3.4236 H   0  0  0  0  0  0
    1.3887    0.4431    3.8693 C   0  0  0  0  0  0
    2.3758   -0.4246    3.3993 C   0  0  0  0  0  0
    2.8876   -0.2657    2.1110 C   0  0  0  0  0  0
    0.8590    5.0496   -2.8058 H   0  0  0  0  0  0
    0.0750    4.5630   -0.5013 H   0  0  0  0  0  0
    3.5880    1.7440   -2.5903 H   0  0  0  0  0  0
    2.6191    3.6311   -3.8468 H   0  0  0  0  0  0
    0.9901    0.3192    4.8736 H   0  0  0  0  0  0
    2.7468   -1.2238    4.0366 H   0  0  0  0  0  0
    3.6578   -0.9406    1.7451 H   0  0  0  0  0  0
    3.7771    0.2030   -0.5314 O   0  0  0  0  0  0
    2.9276    0.9535   -0.0649 C   0  0  0  0  0  0
    0.9009    2.6689    1.0260 O   0  0  0  0  0  0
    1.4222    1.6346    1.7633 C   0  0  0  0  0  0
    1.3886    2.8709   -0.2419 C   0  0  0  0  0  0
    2.3726    2.0799   -0.8321 C   0  0  0  0  0  0
    2.4065    0.7654    1.2977 C   0  0  0  0  0  0
    5.1089    0.2587   -4.0048 N   0  0  0  0  0  0
    5.5990   -0.8650   -3.5717 C   0  0  0  0  0  0
    6.1241   -1.9314   -4.4796 C   0  0  0  0  0  0
    6.0489   -1.6475   -5.7830 C   0  0  0  0  0  0
    6.3980   -2.3236   -6.5559 H   0  0  0  0  0  0
    4.5874    1.5383   -5.8201 O   0  0  0  0  0  0
    5.0497    0.5019   -5.3498 C   0  0  0  0  0  0
    6.7007   -3.1857   -3.9184 C   0  0  0  0  0  0
    7.0909   -3.8392   -4.7059 H   0  0  0  0  0  0
    7.5277   -2.9599   -3.2375 H   0  0  0  0  0  0
    5.9385   -3.7481   -3.3697 H   0  0  0  0  0  0
    5.5221   -0.4645   -6.2020 N   0  0  0  0  0  0
    5.4599   -0.2330   -7.1840 H   0  0  0  0  0  0
    5.6131   -1.0391   -2.2124 N   0  0  0  0  0  0
    5.4231   -1.9720   -1.8735 H   0  0  0  0  0  0
    5.0067   -0.3684   -1.7224 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
23

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-142.583023071289

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0477391295135021

> <i_mmod_Times_Found-MMFF94>
8

> <r_mmod_Relative_Potential_Energy-MMFF94>
8.70915222167969

> <i_mmod_Conformation-MMFF94>
22

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.0220   -1.4437    1.6833 C   0  0  0  0  0  0
    1.4936   -0.8468    0.5367 C   0  0  0  0  0  0
    3.6757    0.3130    1.8401 C   0  0  0  0  0  0
    3.1110   -0.8631    2.3352 C   0  0  0  0  0  0
    1.3964    2.5080   -2.7655 C   0  0  0  0  0  0
    0.5575    1.9797   -3.2123 H   0  0  0  0  0  0
    1.8761    3.6766   -3.3617 C   0  0  0  0  0  0
    2.9675    4.3497   -2.8099 C   0  0  0  0  0  0
    3.5817    3.8531   -1.6604 C   0  0  0  0  0  0
    1.5776   -2.3563    2.0757 H   0  0  0  0  0  0
    0.6387   -1.2950    0.0361 H   0  0  0  0  0  0
    4.5219    0.7688    2.3498 H   0  0  0  0  0  0
    3.5174   -1.3225    3.2333 H   0  0  0  0  0  0
    1.4013    4.0553   -4.2640 H   0  0  0  0  0  0
    3.3383    5.2580   -3.2786 H   0  0  0  0  0  0
    4.4334    4.3742   -1.2294 H   0  0  0  0  0  0
    4.7346    2.6369    0.6259 O   0  0  0  0  0  0
    3.7411    2.1229    0.1275 C   0  0  0  0  0  0
    1.4819    0.8494   -1.0960 O   0  0  0  0  0  0
    2.0064    2.0078   -1.6149 C   0  0  0  0  0  0
    2.0568    0.3288    0.0362 C   0  0  0  0  0  0
    3.1472    0.9008    0.6871 C   0  0  0  0  0  0
    3.0973    2.6817   -1.0696 C   0  0  0  0  0  0
    3.4040   -0.8225   -3.7410 N   0  0  0  0  0  0
    4.0795   -1.2648   -2.7221 C   0  0  0  0  0  0
    5.2891   -0.5836   -2.1728 C   0  0  0  0  0  0
    5.6235    0.5495   -2.7960 C   0  0  0  0  0  0
    6.4757    1.1541   -2.5042 H   0  0  0  0  0  0
    3.2104    0.8089   -5.3271 O   0  0  0  0  0  0
    3.7978    0.3364   -4.3575 C   0  0  0  0  0  0
    6.0419   -1.1762   -1.0321 C   0  0  0  0  0  0
    6.4175   -2.1700   -1.2957 H   0  0  0  0  0  0
    6.9021   -0.5589   -0.7529 H   0  0  0  0  0  0
    5.4027   -1.2707   -0.1502 H   0  0  0  0  0  0
    4.8913    0.9955   -3.8534 N   0  0  0  0  0  0
    5.1283    1.8538   -4.3318 H   0  0  0  0  0  0
    3.6018   -2.4164   -2.1532 N   0  0  0  0  0  0
    2.6766   -2.6352   -2.5116 H   0  0  0  0  0  0
    3.6347   -2.4539   -1.1419 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
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 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
24

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-139.873352050781

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
1.32788336277008

> <i_mmod_Times_Found-MMFF94>
4

> <r_mmod_Relative_Potential_Energy-MMFF94>
11.4188232421875

> <i_mmod_Conformation-MMFF94>
23

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.5772   -1.5115    1.2179 C   0  0  0  0  0  0
    1.1426   -0.6621    0.1977 C   0  0  0  0  0  0
    3.5432   -0.1413    1.5295 C   0  0  0  0  0  0
    2.7755   -1.2507    1.8846 C   0  0  0  0  0  0
    1.6001    3.1070   -2.5848 C   0  0  0  0  0  0
    0.6641    2.8112   -3.0535 H   0  0  0  0  0  0
    2.2761    4.2444   -3.0326 C   0  0  0  0  0  0
    3.4837    4.6201   -2.4419 C   0  0  0  0  0  0
    4.0203    3.8547   -1.4062 C   0  0  0  0  0  0
    0.9811   -2.3792    1.4899 H   0  0  0  0  0  0
    0.2128   -0.8722   -0.3251 H   0  0  0  0  0  0
    4.4791    0.0614    2.0444 H   0  0  0  0  0  0
    3.1125   -1.9135    2.6777 H   0  0  0  0  0  0
    1.8574    4.8375   -3.8425 H   0  0  0  0  0  0
    4.0057    5.5091   -2.7879 H   0  0  0  0  0  0
    4.9628    4.1429   -0.9464 H   0  0  0  0  0  0
    4.9853    2.1188    0.6107 O   0  0  0  0  0  0
    3.8995    1.8710    0.1007 C   0  0  0  0  0  0
    1.4073    1.2376   -1.1671 O   0  0  0  0  0  0
    2.1302    2.3413   -1.5453 C   0  0  0  0  0  0
    1.9051    0.4512   -0.1580 C   0  0  0  0  0  0
    3.1028    0.7042    0.5065 C   0  0  0  0  0  0
    3.3399    2.7150   -0.9650 C   0  0  0  0  0  0
    3.3103   -1.1653   -3.2871 N   0  0  0  0  0  0
    4.3249   -1.3262   -2.4897 C   0  0  0  0  0  0
    5.4520   -0.3530   -2.3801 C   0  0  0  0  0  0
    5.3511    0.7110   -3.1809 C   0  0  0  0  0  0
    6.0863    1.5086   -3.1980 H   0  0  0  0  0  0
    2.3086    0.1797   -4.8381 O   0  0  0  0  0  0
    3.2453   -0.0475   -4.0769 C   0  0  0  0  0  0
    6.5585   -0.5763   -1.4073 C   0  0  0  0  0  0
    6.1649   -0.6997   -0.3935 H   0  0  0  0  0  0
    7.1273   -1.4731   -1.6724 H   0  0  0  0  0  0
    7.2570    0.2671   -1.3887 H   0  0  0  0  0  0
    4.2807    0.8508   -4.0096 N   0  0  0  0  0  0
    4.1737    1.6681   -4.5953 H   0  0  0  0  0  0
    4.3085   -2.4711   -1.7383 N   0  0  0  0  0  0
    3.6007   -3.1207   -2.0672 H   0  0  0  0  0  0
    5.2005   -2.9151   -1.5648 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
25

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-138.881500244141

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0299710612744093

> <i_mmod_Times_Found-MMFF94>
76

> <r_mmod_Relative_Potential_Energy-MMFF94>
12.4106750488281

> <i_mmod_Conformation-MMFF94>
24

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.5823    3.7610   -3.3357 C   0  0  0  0  0  0
    2.4349    3.6619   -2.2336 C   0  0  0  0  0  0
    0.6735    1.5785   -2.8358 C   0  0  0  0  0  0
    0.6998    2.7218   -3.6350 C   0  0  0  0  0  0
    4.1912    1.4062    1.5062 C   0  0  0  0  0  0
    4.8404    2.2653    1.6559 H   0  0  0  0  0  0
    4.2637    0.3161    2.3765 C   0  0  0  0  0  0
    3.4387   -0.7929    2.1816 C   0  0  0  0  0  0
    2.5418   -0.8149    1.1134 C   0  0  0  0  0  0
    1.6074    4.6518   -3.9592 H   0  0  0  0  0  0
    3.1283    4.4692   -2.0086 H   0  0  0  0  0  0
   -0.0104    0.7654   -3.0686 H   0  0  0  0  0  0
    0.0328    2.8031   -4.4899 H   0  0  0  0  0  0
    4.9672    0.3317    3.2054 H   0  0  0  0  0  0
    3.4973   -1.6407    2.8596 H   0  0  0  0  0  0
    1.9013   -1.6794    0.9570 H   0  0  0  0  0  0
    0.8428   -0.6903   -1.1514 O   0  0  0  0  0  0
    1.5504    0.2768   -0.8975 C   0  0  0  0  0  0
    3.2795    2.5014   -0.3677 O   0  0  0  0  0  0
    3.2923    1.3905    0.4387 C   0  0  0  0  0  0
    2.4082    2.5225   -1.4279 C   0  0  0  0  0  0
    1.5324    1.4842   -1.7358 C   0  0  0  0  0  0
    2.4750    0.2794    0.2453 C   0  0  0  0  0  0
    5.9413    0.6323   -2.1748 N   0  0  0  0  0  0
    5.4424   -0.5579   -2.0149 C   0  0  0  0  0  0
    4.3369   -1.1098   -2.8533 C   0  0  0  0  0  0
    3.8927   -0.2851   -3.8052 C   0  0  0  0  0  0
    3.0827   -0.5434   -4.4790 H   0  0  0  0  0  0
    5.8483    2.5881   -3.3512 O   0  0  0  0  0  0
    5.4395    1.4466   -3.1558 C   0  0  0  0  0  0
    3.7795   -2.4649   -2.5818 C   0  0  0  0  0  0
    2.9219   -2.6860   -3.2262 H   0  0  0  0  0  0
    4.5370   -3.2343   -2.7613 H   0  0  0  0  0  0
    3.4404   -2.5442   -1.5443 H   0  0  0  0  0  0
    4.4374    0.9533   -3.9533 N   0  0  0  0  0  0
    4.0874    1.6011   -4.6464 H   0  0  0  0  0  0
    6.0040   -1.3029   -1.0122 N   0  0  0  0  0  0
    6.8647   -0.8825   -0.6751 H   0  0  0  0  0  0
    6.0892   -2.2972   -1.1762 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
26

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-138.881225585938

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0406283065676689

> <i_mmod_Times_Found-MMFF94>
60

> <r_mmod_Relative_Potential_Energy-MMFF94>
12.4109497070312

> <i_mmod_Conformation-MMFF94>
25

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.0034    4.2278   -3.0817 C   0  0  0  0  0  0
    1.4646    3.0068   -2.6694 C   0  0  0  0  0  0
    3.6920    4.0706   -1.3603 C   0  0  0  0  0  0
    3.1142    4.7611   -2.4260 C   0  0  0  0  0  0
    1.3962   -0.8228    0.0661 C   0  0  0  0  0  0
    0.5386   -1.1586   -0.5117 H   0  0  0  0  0  0
    1.8933   -1.6164    1.1025 C   0  0  0  0  0  0
    3.0004   -1.1940    1.8403 C   0  0  0  0  0  0
    3.6159    0.0209    1.5387 C   0  0  0  0  0  0
    1.5544    4.7617   -3.9162 H   0  0  0  0  0  0
    0.6067    2.5879   -3.1909 H   0  0  0  0  0  0
    4.5600    4.4821   -0.8502 H   0  0  0  0  0  0
    3.5292    5.7142   -2.7456 H   0  0  0  0  0  0
    1.4173   -2.5668    1.3316 H   0  0  0  0  0  0
    3.3851   -1.8131    2.6469 H   0  0  0  0  0  0
    4.4817    0.3498    2.1086 H   0  0  0  0  0  0
    4.7726    2.4698    0.7093 O   0  0  0  0  0  0
    3.7607    2.0797    0.1400 C   0  0  0  0  0  0
    1.4551    1.1174   -1.2655 O   0  0  0  0  0  0
    2.0058    0.3953   -0.2362 C   0  0  0  0  0  0
    2.0360    2.3149   -1.6006 C   0  0  0  0  0  0
    3.1492    2.8472   -0.9545 C   0  0  0  0  0  0
    3.1155    0.8084    0.4972 C   0  0  0  0  0  0
    3.4584   -1.2413   -3.4565 N   0  0  0  0  0  0
    4.3921   -1.4917   -2.5866 C   0  0  0  0  0  0
    5.4478   -0.5084   -2.2014 C   0  0  0  0  0  0
    5.3732    0.6670   -2.8312 C   0  0  0  0  0  0
    6.0630    1.4830   -2.6421 H   0  0  0  0  0  0
    2.5537    0.2976   -4.8813 O   0  0  0  0  0  0
    3.4163   -0.0140   -4.0644 C   0  0  0  0  0  0
    6.4619   -0.8481   -1.1641 C   0  0  0  0  0  0
    5.9767   -1.1584   -0.2336 H   0  0  0  0  0  0
    7.1059   -1.6630   -1.5098 H   0  0  0  0  0  0
    7.1044    0.0077   -0.9308 H   0  0  0  0  0  0
    4.3891    0.8992   -3.7422 N   0  0  0  0  0  0
    4.3004    1.7957   -4.2023 H   0  0  0  0  0  0
    4.3612   -2.7449   -2.0335 N   0  0  0  0  0  0
    5.2555   -3.1765   -1.8409 H   0  0  0  0  0  0
    3.7323   -3.3570   -2.5447 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
27

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-138.770050048828

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0405027791857719

> <i_mmod_Times_Found-MMFF94>
72

> <r_mmod_Relative_Potential_Energy-MMFF94>
12.5221252441406

> <i_mmod_Conformation-MMFF94>
26

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    4.4066    0.1824    2.1540 C   0  0  0  0  0  0
    4.3397    1.2847    1.2987 C   0  0  0  0  0  0
    2.4833   -0.7903    1.0615 C   0  0  0  0  0  0
    3.4777   -0.8530    2.0378 C   0  0  0  0  0  0
    2.4362    3.7056   -2.2607 C   0  0  0  0  0  0
    3.2085    4.4543   -2.0980 H   0  0  0  0  0  0
    1.5058    3.8752   -3.2886 C   0  0  0  0  0  0
    0.5234    2.9092   -3.5116 C   0  0  0  0  0  0
    0.4737    1.7683   -2.7101 C   0  0  0  0  0  0
    5.1869    0.1311    2.9095 H   0  0  0  0  0  0
    5.0696    2.0856    1.3868 H   0  0  0  0  0  0
    1.7618   -1.5982    0.9654 H   0  0  0  0  0  0
    3.5315   -1.7096    2.7052 H   0  0  0  0  0  0
    1.5500    4.7630   -3.9156 H   0  0  0  0  0  0
   -0.2029    3.0455   -4.3094 H   0  0  0  0  0  0
   -0.2884    1.0121   -2.8843 H   0  0  0  0  0  0
    0.6048   -0.5137   -1.0403 O   0  0  0  0  0  0
    1.4048    0.3937   -0.8492 C   0  0  0  0  0  0
    3.3439    2.4712   -0.4736 O   0  0  0  0  0  0
    2.3873    2.5685   -1.4530 C   0  0  0  0  0  0
    3.3439    1.3540    0.3238 C   0  0  0  0  0  0
    2.4247    0.3143    0.2061 C   0  0  0  0  0  0
    1.4100    1.6035   -1.6843 C   0  0  0  0  0  0
    6.0731    0.6382   -2.3663 N   0  0  0  0  0  0
    5.6902   -0.5623   -2.0448 C   0  0  0  0  0  0
    4.4710   -1.2184   -2.6044 C   0  0  0  0  0  0
    3.7913   -0.4774   -3.4834 C   0  0  0  0  0  0
    2.8774   -0.8169   -3.9601 H   0  0  0  0  0  0
    5.6247    2.5083   -3.5984 O   0  0  0  0  0  0
    5.3327    1.3636   -3.2624 C   0  0  0  0  0  0
    4.0676   -2.5813   -2.1579 C   0  0  0  0  0  0
    4.8127   -3.3217   -2.4658 H   0  0  0  0  0  0
    3.9680   -2.6197   -1.0688 H   0  0  0  0  0  0
    3.1051   -2.8793   -2.5872 H   0  0  0  0  0  0
    4.2191    0.7736   -3.8065 N   0  0  0  0  0  0
    3.6968    1.3584   -4.4456 H   0  0  0  0  0  0
    6.4930   -1.2161   -1.1474 N   0  0  0  0  0  0
    6.6035   -2.2126   -1.2817 H   0  0  0  0  0  0
    7.3800   -0.7356   -1.0296 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
28

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-138.768844604492

> <b_mmod_Minimization_Converged-MMFF94>
1

> <r_mmod_RMS_Derivative-MMFF94>
0.0481671690940857

> <i_mmod_Times_Found-MMFF94>
52

> <r_mmod_Relative_Potential_Energy-MMFF94>
12.5233306884766

> <i_mmod_Conformation-MMFF94>
27

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.1645   -1.6125    1.2922 C   0  0  0  0  0  0
    1.6526   -0.9575    0.1695 C   0  0  0  0  0  0
    3.6142    0.2686    1.7369 C   0  0  0  0  0  0
    3.1420   -0.9990    2.0774 C   0  0  0  0  0  0
    1.4182    2.6897   -2.7984 C   0  0  0  0  0  0
    0.6710    2.1276   -3.3544 H   0  0  0  0  0  0
    1.8163    3.9509   -3.2478 C   0  0  0  0  0  0
    2.7894    4.6690   -2.5511 C   0  0  0  0  0  0
    3.3718    4.1230   -1.4072 C   0  0  0  0  0  0
    1.7992   -2.6029    1.5533 H   0  0  0  0  0  0
    0.8951   -1.4406   -0.4430 H   0  0  0  0  0  0
    4.3790    0.7474    2.3443 H   0  0  0  0  0  0
    3.5366   -1.5087    2.9530 H   0  0  0  0  0  0
    1.3671    4.3696   -4.1457 H   0  0  0  0  0  0
    3.0943    5.6526   -2.9008 H   0  0  0  0  0  0
    4.1330    4.6790   -0.8644 H   0  0  0  0  0  0
    4.4994    2.7982    0.8260 O   0  0  0  0  0  0
    3.5948    2.2431    0.2152 C   0  0  0  0  0  0
    1.5605    0.8918   -1.2846 O   0  0  0  0  0  0
    1.9947    2.1410   -1.6522 C   0  0  0  0  0  0
    2.1170    0.3135   -0.1712 C   0  0  0  0  0  0
    3.0989    0.9175    0.6103 C   0  0  0  0  0  0
    2.9719    2.8577   -0.9655 C   0  0  0  0  0  0
    3.6146   -1.1256   -3.7527 N   0  0  0  0  0  0
    4.3707   -1.5046   -2.7652 C   0  0  0  0  0  0
    5.3645   -0.6134   -2.0957 C   0  0  0  0  0  0
    5.4275    0.6253   -2.5914 C   0  0  0  0  0  0
    6.0911    1.3875   -2.1958 H   0  0  0  0  0  0
    3.0219    0.5866   -5.1419 O   0  0  0  0  0  0
    3.7122    0.1585   -4.2208 C   0  0  0  0  0  0
    6.1736   -1.1069   -0.9463 C   0  0  0  0  0  0
    6.8616   -1.8934   -1.2727 H   0  0  0  0  0  0
    6.7712   -0.3057   -0.4984 H   0  0  0  0  0  0
    5.5277   -1.5137   -0.1624 H   0  0  0  0  0  0
    4.6277    0.9931   -3.6295 N   0  0  0  0  0  0
    4.6437    1.9354   -3.9971 H   0  0  0  0  0  0
    4.2097   -2.8062   -2.3671 N   0  0  0  0  0  0
    3.6717   -3.3335   -3.0487 H   0  0  0  0  0  0
    5.0452   -3.2935   -2.0703 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
29

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-138.662948608398

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.300413310527802

> <i_mmod_Times_Found-MMFF94>
7

> <r_mmod_Relative_Potential_Energy-MMFF94>
12.6292266845703

> <i_mmod_Conformation-MMFF94>
28

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    4.2776    0.0845    2.2795 C   0  0  0  0  0  0
    4.3204    1.1374    1.3622 C   0  0  0  0  0  0
    2.2566   -0.7429    1.2449 C   0  0  0  0  0  0
    3.2452   -0.8531    2.2231 C   0  0  0  0  0  0
    2.6354    3.5551   -2.3091 C   0  0  0  0  0  0
    3.4842    4.2262   -2.1962 H   0  0  0  0  0  0
    1.7134    3.7675   -3.3368 C   0  0  0  0  0  0
    0.6328    2.8996   -3.5012 C   0  0  0  0  0  0
    0.4771    1.8120   -2.6418 C   0  0  0  0  0  0
    5.0512   -0.0025    3.0389 H   0  0  0  0  0  0
    5.1286    1.8635    1.4058 H   0  0  0  0  0  0
    1.4527   -1.4739    1.1972 H   0  0  0  0  0  0
    3.2117   -1.6701    2.9398 H   0  0  0  0  0  0
    1.8445    4.6102   -4.0123 H   0  0  0  0  0  0
   -0.0855    3.0707   -4.2995 H   0  0  0  0  0  0
   -0.3622    1.1320   -2.7693 H   0  0  0  0  0  0
    0.4051   -0.3929   -0.8677 O   0  0  0  0  0  0
    1.2910    0.4403   -0.7256 C   0  0  0  0  0  0
    3.4403    2.3202   -0.4732 O   0  0  0  0  0  0
    2.4829    2.4699   -1.4454 C   0  0  0  0  0  0
    3.3301    1.2555    0.3861 C   0  0  0  0  0  0
    2.3066    0.3125    0.3289 C   0  0  0  0  0  0
    1.4077    1.6014   -1.6191 C   0  0  0  0  0  0
    6.0634    0.8420   -2.8415 N   0  0  0  0  0  0
    5.8759   -0.2706   -2.1954 C   0  0  0  0  0  0
    4.6687   -1.1330   -2.3664 C   0  0  0  0  0  0
    3.7759   -0.6756   -3.2483 C   0  0  0  0  0  0
    2.8432   -1.1868   -3.4645 H   0  0  0  0  0  0
    5.2226    2.3153   -4.3698 O   0  0  0  0  0  0
    5.1145    1.2711   -3.7322 C   0  0  0  0  0  0
    4.5055   -2.3788   -1.5660 C   0  0  0  0  0  0
    3.5207   -2.8328   -1.7195 H   0  0  0  0  0  0
    5.2613   -3.1176   -1.8504 H   0  0  0  0  0  0
    4.6090   -2.1703   -0.4968 H   0  0  0  0  0  0
    4.0011    0.4894   -3.9151 N   0  0  0  0  0  0
    3.3212    0.8631   -4.5641 H   0  0  0  0  0  0
    6.8788   -0.6250   -1.3312 N   0  0  0  0  0  0
    7.0842   -1.6131   -1.2627 H   0  0  0  0  0  0
    7.7115   -0.0651   -1.4901 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
30

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-138.558364868164

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.473029375076294

> <i_mmod_Times_Found-MMFF94>
4

> <r_mmod_Relative_Potential_Energy-MMFF94>
12.7338104248047

> <i_mmod_Conformation-MMFF94>
29

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.6895    3.4601   -3.4139 C   0  0  0  0  0  0
    1.2585    2.3278   -2.7183 C   0  0  0  0  0  0
    3.4941    3.7548   -1.8357 C   0  0  0  0  0  0
    2.8030    4.1755   -2.9711 C   0  0  0  0  0  0
    1.5388   -0.7514    0.8321 C   0  0  0  0  0  0
    0.6458   -1.2233    0.4295 H   0  0  0  0  0  0
    2.1238   -1.2488    1.9992 C   0  0  0  0  0  0
    3.2618   -0.6377    2.5285 C   0  0  0  0  0  0
    3.8161    0.4737    1.8929 C   0  0  0  0  0  0
    1.1619    3.7766   -4.3111 H   0  0  0  0  0  0
    0.3978    1.7697   -3.0782 H   0  0  0  0  0  0
    4.3662    4.3064   -1.4922 H   0  0  0  0  0  0
    3.1354    5.0553   -3.5172 H   0  0  0  0  0  0
    1.6855   -2.1075    2.5030 H   0  0  0  0  0  0
    3.7124   -1.0218    3.4411 H   0  0  0  0  0  0
    4.6997    0.9547    2.3067 H   0  0  0  0  0  0
    4.8237    2.6677    0.4156 O   0  0  0  0  0  0
    3.7896    2.1348    0.0337 C   0  0  0  0  0  0
    1.4598    0.7841   -0.9508 O   0  0  0  0  0  0
    2.0904    0.3601    0.1923 C   0  0  0  0  0  0
    1.9432    1.9059   -1.5787 C   0  0  0  0  0  0
    3.0611    2.6176   -1.1475 C   0  0  0  0  0  0
    3.2249    0.9679    0.7257 C   0  0  0  0  0  0
    3.4519   -0.6649   -3.9435 N   0  0  0  0  0  0
    3.9572   -1.2410   -2.8927 C   0  0  0  0  0  0
    5.1485   -0.7236   -2.1563 C   0  0  0  0  0  0
    5.6527    0.4142   -2.6414 C   0  0  0  0  0  0
    6.5118    0.9134   -2.2051 H   0  0  0  0  0  0
    3.6074    1.0775   -5.4113 O   0  0  0  0  0  0
    4.0220    0.4876   -4.4173 C   0  0  0  0  0  0
    5.7022   -1.4657   -0.9888 C   0  0  0  0  0  0
    6.0413   -2.4613   -1.2937 H   0  0  0  0  0  0
    6.5581   -0.9440   -0.5460 H   0  0  0  0  0  0
    4.9468   -1.5820   -0.2065 H   0  0  0  0  0  0
    5.0983    1.0009   -3.7375 N   0  0  0  0  0  0
    5.4698    1.8614   -4.1171 H   0  0  0  0  0  0
    3.3102   -2.3754   -2.4763 N   0  0  0  0  0  0
    2.4165   -2.4735   -2.9502 H   0  0  0  0  0  0
    3.2236   -2.4902   -1.4744 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
31

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-138.397705078125

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
1.21570515632629

> <i_mmod_Times_Found-MMFF94>
2

> <r_mmod_Relative_Potential_Energy-MMFF94>
12.8944702148438

> <i_mmod_Conformation-MMFF94>
30

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.9809    3.6571   -3.3263 C   0  0  0  0  0  0
    2.7521    3.5046   -2.1715 C   0  0  0  0  0  0
    0.8379    1.5833   -2.8479 C   0  0  0  0  0  0
    1.0225    2.7000   -3.6626 C   0  0  0  0  0  0
    4.0021    1.2148    1.7465 C   0  0  0  0  0  0
    4.7103    2.0188    1.9315 H   0  0  0  0  0  0
    3.8893    0.1619    2.6569 C   0  0  0  0  0  0
    2.9723   -0.8665    2.4296 C   0  0  0  0  0  0
    2.1690   -0.8452    1.2891 C   0  0  0  0  0  0
    2.1396    4.5177   -3.9723 H   0  0  0  0  0  0
    3.5073    4.2471   -1.9263 H   0  0  0  0  0  0
    0.0972    0.8327   -3.1120 H   0  0  0  0  0  0
    0.4278    2.8220   -4.5646 H   0  0  0  0  0  0
    4.5101    0.1467    3.5501 H   0  0  0  0  0  0
    2.8795   -1.6822    3.1432 H   0  0  0  0  0  0
    1.4540   -1.6459    1.1098 H   0  0  0  0  0  0
    0.6915   -0.6550   -1.1162 O   0  0  0  0  0  0
    1.4594    0.2555   -0.8325 C   0  0  0  0  0  0
    3.3684    2.3112   -0.2376 O   0  0  0  0  0  0
    3.1965    1.2427    0.6065 C   0  0  0  0  0  0
    2.5679    2.3918   -1.3507 C   0  0  0  0  0  0
    1.6156    1.4348   -1.6955 C   0  0  0  0  0  0
    2.2859    0.2128    0.3821 C   0  0  0  0  0  0
    5.6912    1.2294   -3.0954 N   0  0  0  0  0  0
    5.7440    0.2830   -2.2056 C   0  0  0  0  0  0
    4.8866   -0.9389   -2.2434 C   0  0  0  0  0  0
    4.0168   -0.9781   -3.2562 C   0  0  0  0  0  0
    3.3232   -1.7986   -3.4091 H   0  0  0  0  0  0
    4.7121    1.9729   -5.0191 O   0  0  0  0  0  0
    4.8017    1.1278   -4.1327 C   0  0  0  0  0  0
    5.0429   -2.0083   -1.2181 C   0  0  0  0  0  0
    4.3234   -2.8206   -1.3662 H   0  0  0  0  0  0
    6.0476   -2.4407   -1.2656 H   0  0  0  0  0  0
    4.8859   -1.6107   -0.2113 H   0  0  0  0  0  0
    3.9753    0.0324   -4.1677 N   0  0  0  0  0  0
    3.3281    0.0120   -4.9442 H   0  0  0  0  0  0
    6.6467    0.4778   -1.1929 N   0  0  0  0  0  0
    6.9947    1.4324   -1.2011 H   0  0  0  0  0  0
    6.3423    0.1914   -0.2713 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
32

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-138.241943359375

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
1.01895868778229

> <i_mmod_Times_Found-MMFF94>
1

> <r_mmod_Relative_Potential_Energy-MMFF94>
13.0502319335938

> <i_mmod_Conformation-MMFF94>
31

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    4.2124    0.4586    2.5548 C   0  0  0  0  0  0
    4.1519    1.4884    1.6130 C   0  0  0  0  0  0
    2.5283   -0.7676    1.3297 C   0  0  0  0  0  0
    3.4004   -0.6681    2.4142 C   0  0  0  0  0  0
    2.4737    3.4760   -2.3115 C   0  0  0  0  0  0
    3.1430    4.3097   -2.1131 H   0  0  0  0  0  0
    1.6542    3.4909   -3.4427 C   0  0  0  0  0  0
    0.7961    2.4204   -3.7003 C   0  0  0  0  0  0
    0.7581    1.3324   -2.8278 C   0  0  0  0  0  0
    4.8960    0.5355    3.3968 H   0  0  0  0  0  0
    4.7926    2.3604    1.7194 H   0  0  0  0  0  0
    1.8999   -1.6473    1.2139 H   0  0  0  0  0  0
    3.4481   -1.4698    3.1471 H   0  0  0  0  0  0
    1.6829    4.3411   -4.1205 H   0  0  0  0  0  0
    0.1546    2.4356   -4.5781 H   0  0  0  0  0  0
    0.0890    0.4980   -3.0248 H   0  0  0  0  0  0
    0.8497   -0.7878   -0.9581 O   0  0  0  0  0  0
    1.5711    0.1837   -0.7683 C   0  0  0  0  0  0
    3.2724    2.4529   -0.3473 O   0  0  0  0  0  0
    2.4372    2.3901   -1.4347 C   0  0  0  0  0  0
    3.2768    1.3961    0.5295 C   0  0  0  0  0  0
    2.4720    0.2674    0.3908 C   0  0  0  0  0  0
    1.5826    1.3230   -1.6979 C   0  0  0  0  0  0
    5.7371    0.3561   -1.8868 N   0  0  0  0  0  0
    4.9734   -0.6466   -2.2065 C   0  0  0  0  0  0
    4.1792   -0.7100   -3.4695 C   0  0  0  0  0  0
    4.3132    0.3533   -4.2673 C   0  0  0  0  0  0
    3.7873    0.4545   -5.2103 H   0  0  0  0  0  0
    6.5109    2.4201   -2.4848 O   0  0  0  0  0  0
    5.8283    1.4299   -2.7320 C   0  0  0  0  0  0
    3.2919   -1.8740   -3.7503 C   0  0  0  0  0  0
    3.8821   -2.7883   -3.8686 H   0  0  0  0  0  0
    2.5778   -2.0240   -2.9349 H   0  0  0  0  0  0
    2.7143   -1.7301   -4.6699 H   0  0  0  0  0  0
    5.1240    1.3862   -3.9089 N   0  0  0  0  0  0
    5.2179    2.2070   -4.4912 H   0  0  0  0  0  0
    4.9338   -1.6694   -1.2983 N   0  0  0  0  0  0
    4.8258   -2.6095   -1.6544 H   0  0  0  0  0  0
    5.6604   -1.5838   -0.5941 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
33

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-137.189666748047

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.997854828834534

> <i_mmod_Times_Found-MMFF94>
2

> <r_mmod_Relative_Potential_Energy-MMFF94>
14.1025085449219

> <i_mmod_Conformation-MMFF94>
32

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.0554    3.7364   -3.2353 C   0  0  0  0  0  0
    2.7413    3.5919   -2.0268 C   0  0  0  0  0  0
    1.0046    1.5854   -2.9077 C   0  0  0  0  0  0
    1.1869    2.7359   -3.6744 C   0  0  0  0  0  0
    3.8364    1.2406    1.9016 C   0  0  0  0  0  0
    4.4796    2.0761    2.1658 H   0  0  0  0  0  0
    3.7242    0.1494    2.7659 C   0  0  0  0  0  0
    2.8946   -0.9236    2.4355 C   0  0  0  0  0  0
    2.1754   -0.9077    1.2399 C   0  0  0  0  0  0
    2.2099    4.6249   -3.8436 H   0  0  0  0  0  0
    3.4222    4.3725   -1.6974 H   0  0  0  0  0  0
    0.3336    0.8021   -3.2521 H   0  0  0  0  0  0
    0.6646    2.8499   -4.6212 H   0  0  0  0  0  0
    4.2777    0.1379    3.7021 H   0  0  0  0  0  0
    2.8036   -1.7702    3.1125 H   0  0  0  0  0  0
    1.5263   -1.7420    0.9822 H   0  0  0  0  0  0
    0.8548   -0.7107   -1.2537 O   0  0  0  0  0  0
    1.5483    0.2304   -0.8879 C   0  0  0  0  0  0
    3.2802    2.3711   -0.0869 O   0  0  0  0  0  0
    3.1154    1.2627    0.7063 C   0  0  0  0  0  0
    2.5637    2.4425   -1.2565 C   0  0  0  0  0  0
    1.6985    1.4447   -1.7018 C   0  0  0  0  0  0
    2.2887    0.1897    0.3808 C   0  0  0  0  0  0
    5.5468    1.2276   -3.3773 N   0  0  0  0  0  0
    5.7656    0.4440   -2.3635 C   0  0  0  0  0  0
    5.0349   -0.8381   -2.1348 C   0  0  0  0  0  0
    4.0987   -1.1156   -3.0459 C   0  0  0  0  0  0
    3.4799   -2.0063   -3.0064 H   0  0  0  0  0  0
    4.3433    1.5687   -5.2891 O   0  0  0  0  0  0
    4.5914    0.8854   -4.2992 C   0  0  0  0  0  0
    5.3742   -1.7114   -0.9762 C   0  0  0  0  0  0
    5.2355   -1.1780   -0.0316 H   0  0  0  0  0  0
    4.7420   -2.6051   -0.9456 H   0  0  0  0  0  0
    6.4160   -2.0423   -1.0369 H   0  0  0  0  0  0
    3.8831   -0.2721   -4.0922 N   0  0  0  0  0  0
    3.1778   -0.4710   -4.7892 H   0  0  0  0  0  0
    6.7223    0.8746   -1.4817 N   0  0  0  0  0  0
    6.5279    0.7101   -0.5026 H   0  0  0  0  0  0
    6.9731    1.8422   -1.6654 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
34

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-137.147506713867

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
1.16291236877441

> <i_mmod_Times_Found-MMFF94>
3

> <r_mmod_Relative_Potential_Energy-MMFF94>
14.1446685791016

> <i_mmod_Conformation-MMFF94>
33

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.3585   -1.0708    2.2443 C   0  0  0  0  0  0
    1.6824   -0.6691    1.0897 C   0  0  0  0  0  0
    3.9703    0.7009    1.9240 C   0  0  0  0  0  0
    3.5016   -0.3866    2.6612 C   0  0  0  0  0  0
    1.1000    2.1235   -2.6558 C   0  0  0  0  0  0
    0.2422    1.5114   -2.9220 H   0  0  0  0  0  0
    1.4628    3.2006   -3.4674 C   0  0  0  0  0  0
    2.5717    3.9839   -3.1424 C   0  0  0  0  0  0
    3.3256    3.6864   -2.0078 C   0  0  0  0  0  0
    1.9917   -1.9171    2.8204 H   0  0  0  0  0  0
    0.7935   -1.2057    0.7668 H   0  0  0  0  0  0
    4.8602    1.2364    2.2476 H   0  0  0  0  0  0
    4.0256   -0.6982    3.5617 H   0  0  0  0  0  0
    0.8881    3.4208   -4.3641 H   0  0  0  0  0  0
    2.8545    4.8152   -3.7838 H   0  0  0  0  0  0
    4.1961    4.2886   -1.7592 H   0  0  0  0  0  0
    4.7987    2.8293    0.2550 O   0  0  0  0  0  0
    3.7664    2.2350   -0.0304 C   0  0  0  0  0  0
    1.4317    0.7467   -0.7751 O   0  0  0  0  0  0
    1.8497    1.8228   -1.5186 C   0  0  0  0  0  0
    2.1471    0.4196    0.3497 C   0  0  0  0  0  0
    3.2877    1.0994    0.7704 C   0  0  0  0  0  0
    2.9622    2.6010   -1.2047 C   0  0  0  0  0  0
    3.6460   -0.5699   -4.2117 N   0  0  0  0  0  0
    3.9362   -1.3027   -3.1778 C   0  0  0  0  0  0
    4.9468   -0.9180   -2.1479 C   0  0  0  0  0  0
    5.5439    0.2572   -2.3640 C   0  0  0  0  0  0
    6.2856    0.6784   -1.6926 H   0  0  0  0  0  0
    4.0682    1.3673   -5.3453 O   0  0  0  0  0  0
    4.2878    0.6283   -4.3895 C   0  0  0  0  0  0
    5.2066   -1.7973   -0.9735 C   0  0  0  0  0  0
    4.2785   -2.0106   -0.4346 H   0  0  0  0  0  0
    5.6462   -2.7468   -1.2954 H   0  0  0  0  0  0
    5.9009   -1.3322   -0.2656 H   0  0  0  0  0  0
    5.2238    1.0017   -3.4577 N   0  0  0  0  0  0
    5.6535    1.9022   -3.6221 H   0  0  0  0  0  0
    3.2528   -2.4873   -3.0860 N   0  0  0  0  0  0
    3.7767   -3.2794   -2.7366 H   0  0  0  0  0  0
    2.7718   -2.6963   -3.9564 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
35

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-136.952453613281

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.490694284439087

> <i_mmod_Times_Found-MMFF94>
2

> <r_mmod_Relative_Potential_Energy-MMFF94>
14.3397216796875

> <i_mmod_Conformation-MMFF94>
34

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    0.6911    3.2519   -3.3674 C   0  0  0  0  0  0
    1.7499    3.3900   -2.4665 C   0  0  0  0  0  0
    0.2112    1.0574   -2.4752 C   0  0  0  0  0  0
   -0.0784    2.0873   -3.3710 C   0  0  0  0  0  0
    4.4985    1.8420    1.0278 C   0  0  0  0  0  0
    5.0337    2.7859    0.9548 H   0  0  0  0  0  0
    4.8950    0.8835    1.9635 C   0  0  0  0  0  0
    4.2099   -0.3292    2.0575 C   0  0  0  0  0  0
    3.1271   -0.5849    1.2153 C   0  0  0  0  0  0
    0.4702    4.0527   -4.0691 H   0  0  0  0  0  0
    2.3550    4.2932   -2.4738 H   0  0  0  0  0  0
   -0.3818    0.1462   -2.4808 H   0  0  0  0  0  0
   -0.9000    1.9803   -4.0750 H   0  0  0  0  0  0
    5.7359    1.0864    2.6231 H   0  0  0  0  0  0
    4.5156   -1.0725    2.7897 H   0  0  0  0  0  0
    2.5892   -1.5272    1.2888 H   0  0  0  0  0  0
    0.9851   -0.9256   -0.6004 O   0  0  0  0  0  0
    1.6078    0.1286   -0.6297 C   0  0  0  0  0  0
    3.0923    2.5814   -0.7096 O   0  0  0  0  0  0
    3.4158    1.5901    0.1830 C   0  0  0  0  0  0
    2.0404    2.3648   -1.5652 C   0  0  0  0  0  0
    1.2721    1.2028   -1.5759 C   0  0  0  0  0  0
    2.7364    0.3782    0.2792 C   0  0  0  0  0  0
    4.7809    1.0436   -3.4891 N   0  0  0  0  0  0
    4.2874   -0.1480   -3.3253 C   0  0  0  0  0  0
    4.8458   -1.1497   -2.3686 C   0  0  0  0  0  0
    5.9083   -0.7286   -1.6775 C   0  0  0  0  0  0
    6.4112   -1.3400   -0.9362 H   0  0  0  0  0  0
    6.3764    2.5440   -2.8398 O   0  0  0  0  0  0
    5.8666    1.4303   -2.7495 C   0  0  0  0  0  0
    4.2070   -2.4867   -2.2082 C   0  0  0  0  0  0
    4.6777   -3.0650   -1.4057 H   0  0  0  0  0  0
    3.1460   -2.3842   -1.9605 H   0  0  0  0  0  0
    4.2951   -3.0679   -3.1319 H   0  0  0  0  0  0
    6.4054    0.5234   -1.8721 N   0  0  0  0  0  0
    7.1991    0.8619   -1.3458 H   0  0  0  0  0  0
    3.1965   -0.4447   -4.0964 N   0  0  0  0  0  0
    3.0943   -1.3994   -4.4133 H   0  0  0  0  0  0
    3.0485    0.2429   -4.8291 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
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 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
36

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-136.879516601562

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.796744823455811

> <i_mmod_Times_Found-MMFF94>
2

> <r_mmod_Relative_Potential_Energy-MMFF94>
14.4126586914062

> <i_mmod_Conformation-MMFF94>
35

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.4966    2.8716   -3.5708 C   0  0  0  0  0  0
    2.2054    3.1778   -2.4070 C   0  0  0  0  0  0
    0.9871    0.6786   -2.6933 C   0  0  0  0  0  0
    0.8857    1.6250   -3.7128 C   0  0  0  0  0  0
    3.9310    2.1065    1.8408 C   0  0  0  0  0  0
    4.3600    3.1054    1.8656 H   0  0  0  0  0  0
    4.1327    1.2353    2.9141 C   0  0  0  0  0  0
    3.5812   -0.0467    2.8893 C   0  0  0  0  0  0
    2.8290   -0.4611    1.7899 C   0  0  0  0  0  0
    1.4349    3.6020   -4.3741 H   0  0  0  0  0  0
    2.6936    4.1443   -2.3113 H   0  0  0  0  0  0
    0.5258   -0.2986   -2.8111 H   0  0  0  0  0  0
    0.3445    1.3857   -4.6247 H   0  0  0  0  0  0
    4.7168    1.5576    3.7733 H   0  0  0  0  0  0
    3.7357   -0.7224    3.7272 H   0  0  0  0  0  0
    2.3978   -1.4598    1.7693 H   0  0  0  0  0  0
    1.3851   -1.1284   -0.5458 O   0  0  0  0  0  0
    1.8566   -0.0016   -0.4591 C   0  0  0  0  0  0
    3.0327    2.6080   -0.2773 O   0  0  0  0  0  0
    3.1779    1.6965    0.7389 C   0  0  0  0  0  0
    2.3083    2.2354   -1.3832 C   0  0  0  0  0  0
    1.7017    0.9900   -1.5330 C   0  0  0  0  0  0
    2.6307    0.4156    0.7186 C   0  0  0  0  0  0
    4.8400    0.9396   -4.2312 N   0  0  0  0  0  0
    4.4265   -0.2732   -4.0079 C   0  0  0  0  0  0
    4.6365   -0.9924   -2.7154 C   0  0  0  0  0  0
    5.3069   -0.2990   -1.7918 C   0  0  0  0  0  0
    5.5275   -0.6903   -0.8040 H   0  0  0  0  0  0
    5.8861    2.7776   -3.3670 O   0  0  0  0  0  0
    5.4953    1.6201   -3.2390 C   0  0  0  0  0  0
    4.0869   -2.3626   -2.5111 C   0  0  0  0  0  0
    4.2420   -2.7109   -1.4842 H   0  0  0  0  0  0
    3.0099   -2.3804   -2.7046 H   0  0  0  0  0  0
    4.5746   -3.0760   -3.1828 H   0  0  0  0  0  0
    5.7284    0.9681   -2.0534 N   0  0  0  0  0  0
    6.2120    1.5163   -1.3556 H   0  0  0  0  0  0
    3.7801   -0.8788   -5.0534 N   0  0  0  0  0  0
    3.9053   -0.3581   -5.9162 H   0  0  0  0  0  0
    3.9342   -1.8720   -5.1690 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
37

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-136.835052490234

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.816036581993103

> <i_mmod_Times_Found-MMFF94>
1

> <r_mmod_Relative_Potential_Energy-MMFF94>
14.4571228027344

> <i_mmod_Conformation-MMFF94>
36

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    0.8435    4.2317   -2.7961 C   0  0  0  0  0  0
    1.9041    4.0558   -1.9043 C   0  0  0  0  0  0
    0.1729    1.9340   -2.4614 C   0  0  0  0  0  0
   -0.0218    3.1723   -3.0737 C   0  0  0  0  0  0
    4.5250    1.4523    1.0129 C   0  0  0  0  0  0
    5.1587    2.3253    1.1483 H   0  0  0  0  0  0
    4.8452    0.2565    1.6589 C   0  0  0  0  0  0
    4.0500   -0.8754    1.4740 C   0  0  0  0  0  0
    2.9351   -0.8158    0.6379 C   0  0  0  0  0  0
    0.6890    5.1975   -3.2721 H   0  0  0  0  0  0
    2.5740    4.8846   -1.6888 H   0  0  0  0  0  0
   -0.5015    1.1076   -2.6756 H   0  0  0  0  0  0
   -0.8500    3.3113   -3.7649 H   0  0  0  0  0  0
    5.7257    0.2045    2.2951 H   0  0  0  0  0  0
    4.3090   -1.8076    1.9697 H   0  0  0  0  0  0
    2.3252   -1.7019    0.4812 H   0  0  0  0  0  0
    0.7674   -0.5049   -1.1649 O   0  0  0  0  0  0
    1.4768    0.4645   -0.9267 C   0  0  0  0  0  0
    3.1710    2.7256   -0.4320 O   0  0  0  0  0  0
    3.4100    1.5174    0.1763 C   0  0  0  0  0  0
    2.1026    2.8190   -1.2886 C   0  0  0  0  0  0
    1.2371    1.7641   -1.5700 C   0  0  0  0  0  0
    2.6228    0.3829   -0.0098 C   0  0  0  0  0  0
    6.1958   -0.5142   -1.9670 N   0  0  0  0  0  0
    5.2482   -1.3136   -2.3598 C   0  0  0  0  0  0
    4.0937   -0.8758   -3.2003 C   0  0  0  0  0  0
    4.1088    0.4152   -3.5426 C   0  0  0  0  0  0
    3.3320    0.8756   -4.1443 H   0  0  0  0  0  0
    6.9895    1.6278   -1.9577 O   0  0  0  0  0  0
    6.1479    0.8089   -2.3185 C   0  0  0  0  0  0
    3.0163   -1.8365   -3.5694 C   0  0  0  0  0  0
    2.5826   -2.2936   -2.6740 H   0  0  0  0  0  0
    2.2041   -1.3436   -4.1145 H   0  0  0  0  0  0
    3.4126   -2.6304   -4.2106 H   0  0  0  0  0  0
    5.1127    1.2290   -3.1163 N   0  0  0  0  0  0
    5.1228    2.2145   -3.3406 H   0  0  0  0  0  0
    5.3741   -2.6189   -1.9620 N   0  0  0  0  0  0
    6.3031   -2.8051   -1.5964 H   0  0  0  0  0  0
    5.0594   -3.3253   -2.6142 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
38

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-136.825439453125

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.778765499591827

> <i_mmod_Times_Found-MMFF94>
1

> <r_mmod_Relative_Potential_Energy-MMFF94>
14.4667358398438

> <i_mmod_Conformation-MMFF94>
37

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    2.6207   -0.8275    2.4834 C   0  0  0  0  0  0
    1.8256   -0.5152    1.3782 C   0  0  0  0  0  0
    4.1962    0.8889    1.8420 C   0  0  0  0  0  0
    3.8049   -0.1261    2.7154 C   0  0  0  0  0  0
    0.8633    1.9420   -2.5198 C   0  0  0  0  0  0
   -0.0254    1.3269   -2.6326 H   0  0  0  0  0  0
    1.1470    2.9314   -3.4636 C   0  0  0  0  0  0
    2.2926    3.7180   -3.3331 C   0  0  0  0  0  0
    3.1597    3.5148   -2.2600 C   0  0  0  0  0  0
    2.3140   -1.6163    3.1665 H   0  0  0  0  0  0
    0.9037   -1.0634    1.2009 H   0  0  0  0  0  0
    5.1170    1.4391    2.0230 H   0  0  0  0  0  0
    4.4209   -0.3668    3.5787 H   0  0  0  0  0  0
    0.4815    3.0812   -4.3104 H   0  0  0  0  0  0
    2.5194    4.4759   -4.0793 H   0  0  0  0  0  0
    4.0587    4.1188   -2.1670 H   0  0  0  0  0  0
    4.8471    2.8610   -0.0767 O   0  0  0  0  0  0
    3.7921    2.2523   -0.2061 C   0  0  0  0  0  0
    1.3831    0.7376   -0.5652 O   0  0  0  0  0  0
    1.7288    1.7334   -1.4455 C   0  0  0  0  0  0
    2.2138    0.4993    0.5011 C   0  0  0  0  0  0
    3.3959    1.1968    0.7373 C   0  0  0  0  0  0
    2.8744    2.5174   -1.3233 C   0  0  0  0  0  0
    3.7734   -0.3306   -4.3028 N   0  0  0  0  0  0
    3.8037   -1.1988   -3.3355 C   0  0  0  0  0  0
    4.7239   -1.1007   -2.1635 C   0  0  0  0  0  0
    5.5287   -0.0351   -2.1745 C   0  0  0  0  0  0
    6.2379    0.1821   -1.3821 H   0  0  0  0  0  0
    4.6476    1.6033   -5.1473 O   0  0  0  0  0  0
    4.6197    0.7472   -4.2671 C   0  0  0  0  0  0
    4.6829   -2.1198   -1.0777 C   0  0  0  0  0  0
    5.0001   -3.0964   -1.4570 H   0  0  0  0  0  0
    5.3460   -1.8539   -0.2476 H   0  0  0  0  0  0
    3.6705   -2.2161   -0.6735 H   0  0  0  0  0  0
    5.4765    0.8575   -3.2005 N   0  0  0  0  0  0
    6.0624    1.6825   -3.2036 H   0  0  0  0  0  0
    2.9269   -2.2453   -3.4565 N   0  0  0  0  0  0
    2.5311   -2.2786   -4.3919 H   0  0  0  0  0  0
    3.2647   -3.1485   -3.1501 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 23  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 29 30  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
39

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-136.38037109375

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.159915342926979

> <i_mmod_Times_Found-MMFF94>
10

> <r_mmod_Relative_Potential_Energy-MMFF94>
14.9118041992188

> <i_mmod_Conformation-MMFF94>
38

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$
Molecule Name
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    3.6005    0.0441    2.8038 C   0  0  0  0  0  0
    3.7294    1.1764    1.9960 C   0  0  0  0  0  0
    2.1155   -0.9529    1.1790 C   0  0  0  0  0  0
    2.7946   -1.0198    2.3958 C   0  0  0  0  0  0
    2.8120    3.6645   -1.8931 C   0  0  0  0  0  0
    3.4815    4.4283   -1.5067 H   0  0  0  0  0  0
    2.1902    3.8479   -3.1300 C   0  0  0  0  0  0
    1.3384    2.8667   -3.6394 C   0  0  0  0  0  0
    1.1091    1.6973   -2.9150 C   0  0  0  0  0  0
    4.1266   -0.0065    3.7544 H   0  0  0  0  0  0
    4.3580    2.0033    2.3173 H   0  0  0  0  0  0
    1.4841   -1.7796    0.8608 H   0  0  0  0  0  0
    2.6916   -1.8992    3.0274 H   0  0  0  0  0  0
    2.3803    4.7509   -3.7052 H   0  0  0  0  0  0
    0.8696    3.0047   -4.6109 H   0  0  0  0  0  0
    0.4567    0.9276   -3.3197 H   0  0  0  0  0  0
    0.8747   -0.6517   -1.3436 O   0  0  0  0  0  0
    1.5539    0.2743   -0.9176 C   0  0  0  0  0  0
    3.2406    2.3882    0.0379 O   0  0  0  0  0  0
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    2.2479    0.1837    0.3751 C   0  0  0  0  0  0
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    5.8410    0.6117   -2.7157 C   0  0  0  0  0  0
    5.3129   -0.5745   -1.9783 C   0  0  0  0  0  0
    4.2618   -1.1649   -2.5526 C   0  0  0  0  0  0
    3.7569   -2.0256   -2.1257 H   0  0  0  0  0  0
    3.7307    0.7681   -5.4300 O   0  0  0  0  0  0
    4.2560    0.4101   -4.3793 C   0  0  0  0  0  0
    5.9250   -1.0022   -0.6892 C   0  0  0  0  0  0
    5.3641   -1.8216   -0.2269 H   0  0  0  0  0  0
    6.9506   -1.3497   -0.8487 H   0  0  0  0  0  0
    5.9459   -0.1730    0.0246 H   0  0  0  0  0  0
    3.7545   -0.6848   -3.7207 N   0  0  0  0  0  0
    2.9402   -1.1074   -4.1475 H   0  0  0  0  0  0
    6.9218    1.3104   -2.2436 N   0  0  0  0  0  0
    7.6555    0.7613   -1.8149 H   0  0  0  0  0  0
    7.2792    1.9447   -2.9525 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
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  2 11  1  0  0  0
  2 21  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 22  2  0  0  0
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  5  6  1  0  0  0
  5  7  1  0  0  0
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  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
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  9 23  2  0  0  0
 17 18  2  0  0  0
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 19 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
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 29 30  2  0  0  0
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 31 34  1  0  0  0
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 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
40

> <s_m_entry_name>
xanthone_d5mC2.1

> <s_m_Source_Path>
/home/ccl59/mol_structure

> <s_m_Source_File>
xanthone_d5mC2.mol2

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-MMFF94>
-136.367919921875

> <b_mmod_Minimization_Converged-MMFF94>
0

> <r_mmod_RMS_Derivative-MMFF94>
0.103581577539444

> <i_mmod_Times_Found-MMFF94>
5

> <r_mmod_Relative_Potential_Energy-MMFF94>
14.9242553710938

> <i_mmod_Conformation-MMFF94>
39

> <i_mmod_Serial_Number-MMFF94>
1

> <s_m_job_name>
mmod_csearch_1

> <s_m_subgroup_title>
mmod_csearch_1-out1

> <s_m_subgroupid>
mmod_csearch_1-out1

> <b_m_subgroup_collapsed>
0

$$$$