79032
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.1497   -0.2794    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.1484   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -1.0831   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    1.8814   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.3235   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -0.2372    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -0.9728   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.0137    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -1.1474    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.0942   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    1.7441   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -2.0012    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -1.4003   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.7358   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    2.2916    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    0.1915    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -1.2452    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    0.3609    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.0189   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815   -0.4349   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -1.9993   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    1.5226    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -1.7083   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.5314    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.8587    0.8446 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  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
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79032

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
22 0.15
3 0.14
4 0.14
5 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
6 1 2 3 4 5 8 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>
000134B800000001

>  <PUBCHEM_MMFF94_ENERGY>
12.1205

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340756113574228299
137420 1 12040553597422808548
14128692 85 18341065072125728958
16945 1 18124318198829007180
18185500 45 18187080603117270033
20653091 64 18042402594100620089
21040471 1 17761768464412060140
21922407 69 17241327941386832744
23235685 24 18051130285400143693
23552333 60 18262800799479159345
23552423 10 18261118469120677390
241688 4 18339930320159465913
24536 1 18340476803239896733
2748010 2 18411978065932446549
29004967 10 18339364161865513331
5084963 1 18202287995791428451

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.97
1.68
0.97
0.75
0.6
-0.34
-1.3
0.12
0.27
0.18
-0.51
-0.08
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.01

>  <PUBCHEM_SHAPE_VOLUME>
112.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
