518472
 OpenBabel05082101313D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -1.8900    0.8392   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -0.7775    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    0.8027    0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5501   -0.3875    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -1.2570   -0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8177    0.1524    0.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6994    1.0408   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -1.2579   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.3854   -1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    2.0644    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -0.1147    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.9794    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    0.2599   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -2.2606   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    0.1061    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.6492   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    1.5491   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -1.4848   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.0216    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.6359   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.4949   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    1.8702    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.4784    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    2.8354    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3372   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.0492    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.5625    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -0.2773    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.9034    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -1.2307    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    0.8874   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  1  0  0  0
  7  9  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
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518472

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
3
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
31 0.06
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0007E94800000002

>  <PUBCHEM_MMFF94_ENERGY>
60.1421

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17775282755176228392
11680611 10 17982136171206887306
12326174 3 16199882660687166078
12423570 1 10762186341797411822
12725867 57 17916593024670484093
13024252 1 16818215968783474242
14128692 85 17749959859879858083
14344429 50 18411704313354335185
14993402 34 18060413638346203908
16945 1 18200576060439516618
20653091 64 18113907060717368809
2748010 2 17771911532350876573
5084963 1 17894632569418528781
528886 8 17917708024293038800
68250623 7 17911234245810154574

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.68
1.53
1.48
3.08
0.57
0.08
-0.26
-0.78
-0.29
0
-0.68
-0.23
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
538.296

>  <PUBCHEM_SHAPE_VOLUME>
149.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
