109332
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.6817   -1.0465    1.2812 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.3292   -1.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8202   -1.1951    0.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6065    0.0167    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.9465   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -0.1206    0.6376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4009    1.5037   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    1.3136    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -0.8142   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.2465    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.2868   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    0.5442   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -2.2014    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -1.7941   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.8254   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.2659    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    2.4429   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    1.6307   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    2.0379    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    1.5744    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.2389   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -1.7450   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -1.0812    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    1.8334    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.9119    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    0.9637    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -0.0488   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.3796    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -1.3124   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109332

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
3 0.23
4 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 4 9 10 hydrophobe
8 1 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001AB1400000002

>  <PUBCHEM_MMFF94_ENERGY>
31.5295

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17775286088107825607
12491281 212 17987248737035341553
13024252 1 17023178293343365518
14993402 34 18341611550937618478
16945 1 18340759403508620923
20653085 51 17703796928849549824
23419403 2 16106633375951523478
241688 4 18261946375696435073
2748010 2 17753055182759631954
29004967 10 13767932307934521708
369184 2 17822000987123891034
5084963 1 18335975454186003725
528886 8 17916579834889124042
63268167 104 18335132042926150025
68250623 7 18125159329588015766

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.22
3.48
1.52
1.2
0.46
0.29
-0.01
-0.19
0.15
-0.09
0.11
-0.21
-0.11
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.595

>  <PUBCHEM_SHAPE_VOLUME>
136.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
