11127402
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.3768   -0.5340    0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7485   -1.0291    0.6213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9143    0.4209    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.9888    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.3043    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    0.7313   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -1.6337   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -2.0437   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    1.1308    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    1.9536   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.5275   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    1.3321    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    2.2138   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.3102    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -0.4663   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -1.3445    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -0.2802    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.9772    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -2.5097   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -1.2611   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -2.0490   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -3.0597   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.3162    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    1.2301    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    2.8155   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    0.0665   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    0.0515   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    1.5759   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    1.3576    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.9831    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    2.3653    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    2.3036   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    3.1787    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -2.3436    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.1771    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -1.1832    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.5113   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.1210   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -0.1432   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  6  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11127402

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 -0.29
13 0.14
25 0.15
3 0.14
6 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 3 11 12 hydrophobe
3 5 14 15 hydrophobe
6 1 5 6 9 10 13 rings
7 1 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00A9CA6A00000002

>  <PUBCHEM_MMFF94_ENERGY>
61.2176

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12451839064503363899
12491281 212 18343027683138318225
12524768 44 18412267224637090278
12696612 119 18263927811803701912
13024252 1 16443346442441600563
13140716 1 18410293622597670360
13172582 1 18339081471386580281
13380535 239 17981896546338346094
13380536 237 18123446526658179777
13464514 151 17176840369290679405
144361 1 18194385904554173505
14614273 12 17831007293099592981
14993402 34 18411976923391836191
15490181 8 18201164273617523871
15557651 10 17969519133691423501
15775835 57 18187363220534266924
16945 1 18338235955534735451
18186145 218 18412537687729429157
20082192 1 17986689244746929418
20511035 2 18335713766118402973
20525323 117 18054786453540737968
21130352 189 18334848377605886492
21501502 16 18337390572821654200
2334 1 18265614462371451020
23388829 49 17764580310823277756
23402539 116 18054481674071609335
23552423 10 18118403075384891798
23559900 14 18340499876970204438
241688 4 17404034621110414282
2748010 2 18338238279133206676
3060560 45 18124287468828518053
353137 74 17834384996967076663
369184 2 18114173163905919795
5084963 1 18113624512135821677
528886 8 18199480869506668363
53812654 25 18337376150616970866
63268167 104 18334569157281355961
74978 22 18411420622105830630

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.81
2.21
1.25
0.22
0.35
0.01
0.28
0
0.11
-0.11
-0.06
-0.19
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
664.975

>  <PUBCHEM_SHAPE_VOLUME>
171.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
