88267
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8294    0.7353   -0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -0.2641    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -1.0311    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.9194   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    1.1277    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -0.1300    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -0.1829   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -2.4084   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    1.8641    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.2088   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -1.6079   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -1.7274    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.7193    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.7427    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.4628    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.6772   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -2.7651   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -2.8724    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -2.7611   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    2.9471    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    1.7822   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.1792   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88267

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
8
6
9
7
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
13 0.15
16 0.15
2 -0.14
20 0.15
21 0.15
22 0.4
3 0.14
4 -0.14
5 -0.15
6 0.28
7 -0.15
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 4 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000158CB00000008

>  <PUBCHEM_MMFF94_ENERGY>
28.8101

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17836364122255350651
12716758 59 18342460309574258154
12897270 3 18411983593813637332
13024252 1 15574435405591547833
14128692 85 18051980517078216806
161256 15 17764307640629672739
16945 1 18411976992074402441
18185500 45 18335698394419836090
193761 8 17906729559635263857
20645464 45 17774422941657811178
20871998 184 18201158857468883807
21040471 1 18340199674748951650
23552423 10 18192149282975811107
241688 4 15817625022445769171
2748010 2 18194684765516215999
369184 2 16226046678120792576
5084963 1 17913763921101510346

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.48
2.09
0.68
2.09
0.67
0.01
-0.6
0.24
-0.94
0.04
0.14
-0.03
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.313

>  <PUBCHEM_SHAPE_VOLUME>
116.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
