68481
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.4909    1.7920   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.1470   -1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.5277   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.7637   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.5660    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    1.0167   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.8133   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -1.3129    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -0.0215    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.7088    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    2.5248    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -2.5764    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    2.0202   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.1212    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    0.1755    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -1.6648    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -0.4833    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    0.0886    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    3.0091    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.8818    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    3.2981    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68481

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.06
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 0.08
5 -0.15
6 -0.15
7 0.42
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00010B8100000009

>  <PUBCHEM_MMFF94_ENERGY>
43.7928

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339069415413490842
12423570 1 8390197704978043655
12524768 44 18338239396046405567
15076042 46 17613696151447419410
161256 15 18192162705033148983
16945 1 18410012109330406347
20653091 64 18188778377988160003
21040471 1 17831298294192134879
21501502 16 18266175209354809113
22802520 49 17769668494291795158
23552423 10 17898014770159281487
241688 4 18125168121232836779
2748010 2 18190744322412283615
369184 2 18189322502999968914
5084963 1 18131358509474071379
528862 383 18121207942363769504
7364860 26 18127982003416672692

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.25
2.21
0.89
0.4
1.29
0
-0.92
-0.39
-0.61
-0.16
-0.49
-0.12
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.645

>  <PUBCHEM_SHAPE_VOLUME>
124.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
