9309
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.1168    0.5045   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.1168   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    1.3196   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.8833   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.7471    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -1.4558   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193   -0.6406    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.2554    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -0.9638   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    1.3236   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    2.0811    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    2.4022   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.6224   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    1.3817    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -2.5362   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -1.0864    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    0.6118    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -1.5495    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.3576   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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>
9309

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
2
6
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.28
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000245D00000007

>  <PUBCHEM_MMFF94_ENERGY>
31.8459

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340195392671864944
12932764 1 17560799987053998596
14325111 11 18411418401534080400
15310529 11 16371004075076487036
16945 1 18409166588829991165
20201158 50 18271806783337419662
20645464 45 18060410327073949330
20871998 184 18129946805036741127
21040471 1 18411423869154035805
23552423 10 18187929542216305118
2748010 2 18338515356058092517
29004967 10 18189617322561173152
369184 2 16917063369289252466
5084963 1 18412262835022394649

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
4.03
1.52
0.64
1.62
0.08
0
0.54
-0.25
-0.23
0.04
0.04
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
377.754

>  <PUBCHEM_SHAPE_VOLUME>
103

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
