6997371
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.0490   -1.9752    0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -0.1682   -0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4633    1.3007   -0.3674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2281   -0.0545   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.0761   -0.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7501    0.9046   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.6513    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    1.7109    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -0.9094   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.3167   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.0674    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    2.1019   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -1.6920   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.5043   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    1.7178   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286    1.1502    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.0644    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.7980    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    2.6967    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.2195   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.6476    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -1.4371   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.3004   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -1.2974   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.4456   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.0399    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    0.7825    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -0.9783    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -1.4991    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  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 13  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  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
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6997371

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 4 10 11 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>
1

>  <PUBCHEM_CONFORMER_ID>
006AC57B00000001

>  <PUBCHEM_MMFF94_ENERGY>
57.1984

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12703220158689825786
13024252 1 13119155619547764366
137420 1 10948054547524382020
16945 1 18411422782606294894
21040471 1 18045205292163094301
21922407 69 16629125570673348267
241688 4 18201714033478407465
29004967 10 17968109615524360728
369184 2 17487616330111577918
5084963 1 18336265755526294575
528886 8 17895483505165725293
54276843 12 18194147172901997687
68250623 7 17489869349384849164

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.55
1.62
1.32
0.15
0.13
0.02
-0.69
0.34
-0.29
-0.34
0.28
0.01
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.596

>  <PUBCHEM_SHAPE_VOLUME>
130.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
