7520
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2144   -0.5267    0.5730 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.2243    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    1.0769    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -1.2888   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    1.3136    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.0521   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.2491   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.4522   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    1.9212    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -2.3097   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    2.3264    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -1.8808   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.4332   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.5194   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.1539   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    0.2769   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
7520

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.33
10 0.15
11 0.15
12 0.15
13 0.15
2 0.1
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.23
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001D6000000001

>  <PUBCHEM_MMFF94_ENERGY>
19.1437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18271808982313007410
12897270 3 18412829109691823316
14390081 3 18409728482611997184
15310529 11 17313098640088532945
16714656 1 18413388734944944451
16945 1 18342450443875974387
20645464 45 17560219402086283594
21040471 1 18197489619641781833
23552423 10 18190175878826373508
2748010 2 17980184602755383751
29004967 10 15697993046364332370
369184 2 15357695292705141016
5084963 1 18189326875487399978

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.49
3.67
1.4
0.78
2.18
0.01
-0.02
0.23
-0.65
-0.45
0.02
0.3
0.02
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
326.834

>  <PUBCHEM_SHAPE_VOLUME>
103.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
