12756
 OpenBabel05082101303D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -0.4862   -0.9649   -0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.5707    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -0.1499   -0.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3068    1.2051    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.2776   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -0.7631    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.1632    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.1292    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -0.1011   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    2.0291   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    1.2381    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    1.8855    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    1.6401   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -0.9632    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -1.7418   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.3639   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    1.0680    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -0.3798    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12756

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
5 0.06
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 1 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000031D400000003

>  <PUBCHEM_MMFF94_ENERGY>
4.0813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340195362733668440
11062470 55 17022901254798768438
16714656 1 18341894086707927902
21040471 1 17762343513351722813
23552423 10 18116439133107033646
29004967 10 18334580152455428722
369184 2 18187359883560877712
5460574 1 9439404631452386966

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.7
1.21
0.63
1.35
0.28
-0.01
-0.52
0.26
-0.25
0.02
0.05
0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
300.74

>  <PUBCHEM_SHAPE_VOLUME>
93.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
