6616
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.4740    1.1247    0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8822    0.4925   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.0487    0.3846 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0204    0.0678    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.0502   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -0.4579   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.9728   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.0215   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    0.7455    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -2.0228   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    2.1247    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.0290    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.1165    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    0.2929    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    1.5803   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.4870   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.8639   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -0.6428   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    2.1169   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    0.6569   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.6955   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.8198    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    0.2749    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.3511    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -1.8958   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -3.0297   -0.3745 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  1  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  1  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>
000019D800000001

>  <PUBCHEM_MMFF94_ENERGY>
36.5344

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9262383791956395708
13024252 1 15938416700101000374
137420 1 17096348610033040488
15557651 10 17969524669777953268
16945 1 18265360376411710504
21040471 1 18342739580984696393
21922407 69 16878491453414843827
24536 1 18059843013006597656
29004967 10 18045795480746365936
5084963 1 18339913823379953343
528886 8 18051144596215076808
68250623 7 17900015816718171226

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.26
1.67
1.26
0.09
0.63
0.05
-0.22
-0.1
0.43
-0.24
0.06
-0.28
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.044

>  <PUBCHEM_SHAPE_VOLUME>
116.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
