6616
  -OEChem-04242421583D

 26 27  0     1  0  0  0  0  0999 V2000
    0.4716   -1.1360    0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8814   -0.4897   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.0363    0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0208   -0.0998    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.0449   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.4636   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.9746   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.9861   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -0.7517    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    2.0337   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -2.1443    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    2.0084    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.3363    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    0.0741    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -1.4544   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -1.5894   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    0.6399   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.8893   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.6548   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -2.0805   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.6076   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.3555    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -0.2880    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.8273    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    1.9165   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    3.0386   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6616

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
2 0.14
25 0.15
26 0.15
3 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000019D800000002

> <PUBCHEM_MMFF94_ENERGY>
36.0362

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11670093989340529376
13024252 1 17171845532693912750
137420 1 10174163133779629602
16945 1 18195837173860950186
21040471 1 17904192637969435657
21922407 69 16588030077976301576
241688 4 18128249184742202763
24536 1 18040986311275533650
29004967 10 18192732230338926978
5084963 1 17760358890747974341
528886 8 18124330542644072170
68250623 7 17901702325794696626

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.26
1.67
1.26
0.06
0.64
-0.05
-0.23
0.14
0.43
0.22
0.08
-0.29
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.941

> <PUBCHEM_SHAPE_VOLUME>
116.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$