10329459
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.7247    0.5137   -0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2060   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -0.5529    0.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8619    1.2584   -0.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9380    0.8628    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.6561    0.7606 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5644    1.5562   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.4691   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.4348   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.7819   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -2.0285    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -1.3716    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    2.0374   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    1.3746    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.9379    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -0.5143    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    2.4940   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.6742   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    0.0546   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.0657    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.5056   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -0.3443   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -1.8643   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.6139   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -2.8236    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -2.2061   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -2.1422    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
10329459

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
6 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 9 10 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>
3

>  <PUBCHEM_CONFORMER_ID>
009D9D7300000001

>  <PUBCHEM_MMFF94_ENERGY>
35.7058

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8278112351560302873
13024252 1 17968667132470837612
137420 1 16045670958128872713
14128692 85 18057598978699460135
16945 1 18410006671785654673
18185500 45 18271232910944372590
21922407 69 18059857225243180594
23235685 24 18041276668424083956
23552423 10 18189894206133695179
241688 4 17974000657107816888
2748010 2 18116709608371487612
29004967 10 18260543446193483113
369184 2 18114180869304121552
5084963 1 18342750632072861272
528886 8 18261664990908587401
54276843 12 18058742436363978319
68250623 7 18193000318182131217

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.77
1.62
1.26
0.02
0.18
0.04
0.34
0.35
0.5
0.03
-0.29
0.07
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
461.571

>  <PUBCHEM_SHAPE_VOLUME>
128.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
