23452781
 OpenBabel05082101323D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.5987    0.0000   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -1.2531    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    0.0001    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -0.0002   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -1.2804    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    1.2804    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.5527    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.5527    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -2.1988    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    2.1989    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.8836    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.0002    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139   -0.8834    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.8833   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.8838   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -0.0003   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -2.6073    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -3.4368    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -2.6078   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    2.6079   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497    3.4369    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    2.6072    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23452781

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.14
11 0.14
12 0.15
13 0.15
2 0.28
3 -0.29
4 -0.29
7 -0.12
8 -0.12
9 0.54

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0165DC6D00000001

>  <PUBCHEM_MMFF94_ENERGY>
16.0253

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9460073122224687782
12524768 44 18198908195689260213
12716758 59 18269563753952233510
14817 1 9051719412752718508
15310529 11 16732983141172792445
16945 1 18410575088958046214
18185500 45 18263078984284022266
20511035 2 17834107550696141271
21040471 1 18266740182042680484
22802520 49 18128280976475347502
23211744 41 17845067633105009528
2334 1 17978510067736215787
23552423 10 17755863369800821111
23559900 14 17984993588350328878
2748010 2 18124312976127591871
5084963 1 18129952169429437164
53812653 8 18334870384875925492
81228 2 18412545439775834377

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.13
2.42
0.9
0.82
0
0
0
0
-1.77
0
0.73
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
449.076

>  <PUBCHEM_SHAPE_VOLUME>
129.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
