21696375
  -OEChem-12282221433D

 34 35  0     0  0  0  0  0  0999 V2000
    1.3095   -0.4280   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.7290    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.4337   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    2.0084    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -0.4469   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.7486    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -0.1253   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -1.6046   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -0.4545   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -0.7551    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -0.1319   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.7092    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.8674   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.6244   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.4675    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107    0.9067    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    1.8361    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.5830    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.9907    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    0.1158   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -2.5164   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747   -0.7602   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.2105    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.0003    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.1103   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.6029    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    3.1228   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809    3.8027   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    2.3679   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -2.5405   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.4829    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085    1.2209    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039    0.8608    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    1.6772   -0.4444 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  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  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 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  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
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21696375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
14 -0.15
15 -0.15
19 0.15
2 -0.14
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
30 0.15
31 0.15
4 0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 16 hydrophobe
6 1 2 8 12 14 15 rings
6 3 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
014B0F7700000001

> <PUBCHEM_MMFF94_ENERGY>
45.3544

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18412261748627686250
116883 192 18339646612106080044
12236239 1 17346878953230357118
13134695 92 18202559588080280080
13538477 17 16917061213321470479
13581323 91 15719384036308234882
14289901 80 18269275849626012051
14648413 74 18044378463803885200
15219456 202 18188493604402751850
15375462 478 17917996057421222393
15848702 151 18412824681665138679
16945 1 18272086141105912082
1813 80 17916605132916547582
18186145 218 18259976081414594979
18785283 64 17970635309771910556
19049666 15 18042111081621743302
200 152 17989203746330200611
20645476 183 17561078172270578847
20645477 70 18271526403356180870
21041028 32 18412825754932708925
21501502 16 18046344407610622494
21503847 285 18334856108848005001
21618674 57 18040433261348239771
22289505 5 18338227176843512117
23175994 123 18334582313119358174
23184049 59 18201999919486783886
23402539 116 18341322323344666567
23402655 69 18273495671514486719
23419403 2 17486178198956916048
23559900 14 18410292531686812323
2748010 2 18268133285172123444
3060560 45 18060142042016060918
3286 77 18335137648058944391
350125 39 17546730816996605288
474 4 18267579298219525280
69090 78 18335415798868611547
77492 1 17346881173680924374
81228 2 18120946005763221544
8272917 22 18130514024409291631
84936 182 17485637470790088544
9971528 1 18343299262763547408
9981440 41 17265510913550468976

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
7.94
1.96
1.03
5.68
1.47
0.04
-0.66
-0.32
-1.54
0.13
0.42
-0.03
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.615

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$