112802
 OpenBabel05082101313D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.6649   -0.5874    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    0.0935    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.9150   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.0131   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.9924    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    0.1102   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -1.7794    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    1.8724    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.4070    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.3791   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    1.1715   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.0109    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    1.0849   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    1.8980   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -0.6227   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -1.7591   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.4002    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.6591    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    0.6948   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.7233   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -2.8406   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -1.7359    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    2.5103    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    2.5602   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923    0.3223    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -1.3533    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -1.4834   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -2.1119    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.9320   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    0.8637   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.1149    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    0.0689    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  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
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112802

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
7
8
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 1 2 3 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001B8A200000002

>  <PUBCHEM_MMFF94_ENERGY>
31.9717

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339640152321889860
12138202 97 17749377204985890863
12423570 1 9178320299816178849
12716758 59 17240765043152379915
12897270 3 18261110755354048036
12932764 1 17704069620649931337
13839132 238 17531513288089112069
14128692 85 17559935732270501759
14251717 144 18341325665108875759
14993402 34 17847055584234488055
15219456 202 18260267456111594333
15775835 57 18270120243974193908
16945 1 18412263960324808148
17844478 74 18186811287535937153
17990270 104 18336546019269363178
20201158 50 18334856082618979498
21501502 16 18337111168409758749
22802520 49 18260260811623536629
23419403 2 16823270458101327992
23552423 10 18337392630110943520
241688 4 17907585722774235114
2748010 2 18197212538680333164
369184 2 18040437655110488451
5084963 1 18272082850670424337
528862 383 18410289241936853810
528886 8 18412257363365850392
57812782 119 18040711463480807614
63268167 104 18343864437388507322
77492 1 17346882251743842587

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.49
1.74
0.98
0.91
0.03
-0.02
-0.35
0.31
-1.08
0
0.38
0.07
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.528

>  <PUBCHEM_SHAPE_VOLUME>
142.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
