15095
  -OEChem-10012102503D

 39 40  0     1  0  0  0  0  0999 V2000
    0.7173    1.5735    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.4752   -0.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2176    1.1599    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.9340    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.4386   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.4568    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -1.6367   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -1.0744   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.8133   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.9156   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    1.8378    1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -1.3715    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.0130   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -3.0818    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    0.3543   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    0.4498   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    0.5285    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    2.0568    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    0.5749   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.9016   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -2.4824    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -0.8540    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -1.5323   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.4339   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    1.7728   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    3.6634   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    3.3468   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    2.7910   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.9500    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    2.1494    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    2.6355    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.6005    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -2.1275   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -3.6364    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -3.1423    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -3.6114   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.3723   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.3444   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    0.3641    0.3127 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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  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>
15095

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
12 0.14
13 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00003AF700000002

> <PUBCHEM_MMFF94_ENERGY>
37.5658

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.232

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268421507009400693
10967382 1 18409166584630157879
11471102 20 18410571786539658981
12423570 1 11680444778766607904
12654215 9 18409162207995043364
13140716 1 18193838365085971801
13897977 150 18335700580848268815
14251745 187 18336823199204996293
14617773 55 17840593599773892522
14648413 74 18117560849647314157
14761567 1 18191044317013947438
15001771 113 17980200790365757584
15219456 202 18337112392417155955
15490181 7 17979068611101060514
15490181 8 17835508706414179181
16945 1 18408608062819543757
17775402 16 18410018706210171662
193761 8 17905326230526429468
20201158 50 18409730651180176094
20511035 2 17623562460352278192
20588541 1 18334013895429904469
20871998 184 17038670734269602187
21501502 16 18194967335614758501
22802520 49 18261961850716582681
2334 1 17832707146760715797
23493267 7 17458919244061796682
23526113 38 18201441423493783940
23559900 14 18122899825431572742
241688 4 18049725109587111016
25 1 18334857212443174871
2748010 2 17975133450584855933
3060560 45 18343010121159567503
353137 74 18193564371878727086
5084963 1 17912370032489061003
528886 8 18334855056063695540
53812653 166 18409727391479106059
568465 68 18197500829596043624
63268167 104 18201445838508862506
7364860 26 18341885295073637095
81228 2 17693383243558716595

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.32
2.96
1.09
3.32
0.28
0.32
0.38
-1.32
-1.53
0.45
-0.08
-0.33
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.243

> <PUBCHEM_SHAPE_VOLUME>
178.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$