87839
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -0.0937    2.5194    0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.4544    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    0.5980   -0.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1234   -1.1887   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4411   -0.6320   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.5658   -0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4318   -0.5552    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -1.2168    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.0013    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    0.7861   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -1.4209    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.1102   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -2.2797   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.4250   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.2128   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    2.1055   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -1.5902   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.0890    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -0.5796    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    0.6888    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.8584    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.5015    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    1.3297    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -0.8352    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.1372   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -1.9790    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    3.1174    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 10  2  0  0  0  0
  7 11  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 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
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87839

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 0.14
23 0.15
27 0.4
4 0.12
6 0.42
7 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
7 2 3 4 5 6 7 10 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>
0001571F00000001

>  <PUBCHEM_MMFF94_ENERGY>
35.9579

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12075655896912951119
13024252 1 17315076545775081898
137420 1 14974591597287946783
14817 1 15674262144999239249
16945 1 17678438788951224191
21040471 1 16893993704088822789
2748010 2 18337940242978874132
29004967 10 18189047753968248530
369184 2 18191851341490100594
5084963 1 14907083554537355739
68250623 7 18333732411937242205

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.45
1.89
1.31
0.49
1.02
0.05
-1.4
0.48
0.3
0.15
-0.41
-0.07
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.167

>  <PUBCHEM_SHAPE_VOLUME>
127.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
