61199
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.0627    1.2812    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.3170   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    1.5650   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    0.1723    0.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2400    0.5026    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.9747    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -0.5714   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -2.3535    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    0.8306   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    0.8649    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.0231    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    1.3794    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -0.3247    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -2.4016   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -2.6522    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -3.0979   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.6917   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.0174   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.0870   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -2.2346   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  1  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61199

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
2
4
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.71
2 -0.53
20 0.45
3 -0.57
4 0.42
6 -0.28
7 0.09
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
1 9 hydrophobe
5 1 4 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000EF0F00000002

>  <PUBCHEM_MMFF94_ENERGY>
7.5331

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14945442221191115107
137420 1 13920408100733995651
14128692 85 17488163929424492135
16945 1 18120369865627260107
18185500 45 17620753890768576683
21040471 1 18410854407877174153
2748010 2 18410865385861107299
5084963 1 18272362036577233287

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
2.6
1.98
0.97
0.12
0.94
-0.16
-0.76
-0.68
-0.28
0.02
0.35
-0.15
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.559

>  <PUBCHEM_SHAPE_VOLUME>
111.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
