6654
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.1239   -0.3520    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.1228   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0948   -0.6816   -0.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4531    0.4859   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    1.8002    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -0.3403   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.9769   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.5985    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.8717    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -1.3314   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    1.7579   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -1.6690   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.2215   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.0463   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    2.7290   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.0637    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -0.8516   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -2.0549    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -0.5343    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.6766    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.2122    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.1675    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    1.2078    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.9591    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.2618    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -1.5580   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 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>
6654

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
23 0.15
3 0.12
5 0.14
6 -0.25
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 7 8 hydrophobe
7 1 2 3 4 5 6 9 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>
000019FE00000002

>  <PUBCHEM_MMFF94_ENERGY>
35.0464

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9637245711309976652
13024252 1 14853317298848231022
137420 1 12460722005906146824
14128692 85 18187651335525317854
16945 1 18125729984738892980
18185500 45 18114182977948304755
20653091 64 18188207727311318651
21040471 1 17695367887943223805
29004967 10 18341326785884174434
369184 2 17386852695138271730
5084963 1 17822860904001046815
68250623 7 18341066158889760556

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.58
1.55
1.28
0.43
0.41
-0.06
-1.29
-0.04
0.27
-0.12
-0.33
-0.01
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.583

>  <PUBCHEM_SHAPE_VOLUME>
118.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
