7269
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2081    0.6974    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.6974    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.6974   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6974   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.3948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    1.4655    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.4656   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.4656    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.4654    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.4823    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    1.2339    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    2.5471    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.2342   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -2.5473    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -1.2321    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -1.2363   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    2.5472   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.2342   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    1.2341    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -1.2368    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -1.2310   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -2.5470   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7269

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
11 0.15
12 0.15
2 -0.14
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001C6500000001

>  <PUBCHEM_MMFF94_ENERGY>
26.3773

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265897037023547605
12423570 1 16043060154936642295
12897270 3 18266740379437050965
13380535 21 18338812164036602596
14325111 11 18410575097553528384
16945 1 18194683652977228934
193761 8 18410575088958046215
19973954 147 18410575088958085184
21040471 1 18410856563977214724
21501502 16 18410856563940031621
2334 1 18410575119022817286
23402655 69 18341033200054341839
23552423 10 18333452045014653486
241688 4 18335701611292299296
2748010 2 18410573985151451303
29004967 10 18118406373972639731
5084963 1 18273214200811897850
68250623 7 18410578383198183110

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.68
2.06
0.62
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.481

>  <PUBCHEM_SHAPE_VOLUME>
115.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
