91388
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.2539   -0.4128    0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.4555    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    0.6574   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.2527   -0.9440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7510   -1.0465    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.7141   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -1.8940    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    1.0843    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    1.1735   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.2723    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    1.6771   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    1.7160   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    0.4359   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -0.2233   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.4240   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -1.1958    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -2.3075   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -2.1384   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -2.9504    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -1.6512    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    1.0070    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    0.6017    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    2.1484    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    2.2467   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.7708   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    1.0560    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    1.8696   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    2.3946    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.7967    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91388

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
6
2
17
16
10
11
7
18
8
12
9
5
13
14
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
11 0.06
4 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000164FC00000006

>  <PUBCHEM_MMFF94_ENERGY>
22.529

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16902428053527311902
12423570 1 15460768249952302135
13024252 1 14057539315535872852
15076042 46 18341050812997862346
15557651 10 16342320114457357274
15775835 57 18187368739804794356
16945 1 18339928091234936959
18185500 45 17469329587356721342
20653085 51 15554178050748461576
21028194 46 18272088314043067084
21040471 1 18262531311655932071
23235685 24 18343021073210029728
23236772 104 17753051892914942504
241688 4 17404308395253052138
2748010 2 18337684078044050199
369184 2 18040710402650311129
5084963 1 18130788893536006956

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.19
1.9
1.12
0.3
0.5
-0.12
-1.4
-0.17
-0.06
-0.06
-0.02
-0.12
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.206

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
