62913
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.0002   -0.8045    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.0375    0.7462 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8972    0.0354   -0.7448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7301    1.4418    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    1.4411   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -0.4927    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4943   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -0.5836   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -0.5807    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766    0.0063    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    0.0010   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    2.2141    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.6309   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    2.2113   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    1.6322    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    0.1349    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -1.5014    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.1317   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.5043   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.3995   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.1419   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -1.1103   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    0.4039    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -1.1370    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -1.1073    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62913

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F5C100000008

>  <PUBCHEM_MMFF94_ENERGY>
13.098

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201996616709537856
11062470 55 18409726266007789911
14128692 85 18059295473596210175
14390081 3 11746938728114739415
15310529 11 16443641188856686767
16945 1 18410580586516243559
20653085 51 14490197076741517911
20653091 64 18192444171129846352
21028194 46 9583520888785156542
21040471 1 17688887332060001164
23552423 10 17969517076217608661
23552449 11 18341331201047290264
29004967 10 18412554222815201443
369184 2 16630525081419041570
5084963 1 17846228721721028198

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.9
1.27
0.99
0
0.54
0
-1.52
0
0
0
0
-0.12
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.278

>  <PUBCHEM_SHAPE_VOLUME>
112.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
