439711
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
    0.0378   -1.9682    0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -0.1687   -0.2232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4646    1.3024   -0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2290   -0.0508   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -1.0744   -0.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7366    0.9016   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    0.6554    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    1.7156    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -0.9137   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.3102   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.0891    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    2.1050   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.6998   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    1.7146   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    0.5028   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    0.0470    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.1430    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    2.7066    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.7674    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -1.4615   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -1.6332    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -0.2217   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.4517   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -1.2884   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -0.2987   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.0559    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -1.0124    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.7549    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -2.5298    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439711

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 4 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006B59F00000001

>  <PUBCHEM_MMFF94_ENERGY>
52.9732

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12220611120641989765
13024252 1 12325920463312682264
137420 1 9819798378657551926
15557651 10 17553514408191671808
16945 1 17774152556112689045
18185500 45 18337950074079951595
21040471 1 17767130804132548400
241688 4 18201449025411584400
29004967 10 17489017274996429495
369184 2 18267846342411712712
5084963 1 18335702681024109422
528886 8 17822003233629059951
68250623 7 17488485051228708596

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.56
1.62
1.33
0.15
0.16
-0.06
-0.66
-0.25
-0.3
0.35
0.29
-0.03
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.964

>  <PUBCHEM_SHAPE_VOLUME>
130.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
