12302844
  -OEChem-12272222393D

 39 40  0     1  0  0  0  0  0999 V2000
    0.1775   -0.2649   -0.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6351   -0.9331   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.0916    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -0.3378    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -1.0490   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    1.2294   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    1.3799    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    2.0250    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -1.0516   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -2.3630    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.2914    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -0.7495   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.1253    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    1.8469   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    0.1932    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -0.5167    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.1559    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    0.1289    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -1.3886    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -2.1292   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -0.8630   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    1.4810   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    1.9167    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    3.0565    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    2.1032    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -1.3958   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.7782   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -0.0992   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -2.3711    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -3.0515    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -2.7876    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.3850    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.0027    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -1.0592   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.3504   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    2.8943   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -0.1258   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    1.2724    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.3105    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  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>
12302844

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
34 0.15
35 0.15
36 0.15
5 0.14
6 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BBB9FC00000002

> <PUBCHEM_MMFF94_ENERGY>
37.8481

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260822756374950552
10353120 184 17749671800992634973
10863032 1 17060344062531311574
10980938 120 18341894095181908921
11067466 332 17822014198601633494
11086676 242 18337674096513693472
12326174 3 18411420613795685210
12423570 1 10860691528389590126
12491281 212 17917160505751040896
13172582 1 18337386136173223942
13538477 17 17203598320096669911
13571099 22 17703796898858553639
14817 1 8561202025747593478
14993402 34 18130239167670878247
15490181 8 17833554874399301332
15775835 57 18129665334460414649
15881359 60 17414410824016206461
161256 15 18336827494230340700
16945 1 18412255147030817753
18186145 218 18342179934425647475
21501502 16 18117840997531598528
22344851 262 18339075024872894333
22802520 49 17898275122355052677
23419403 2 17753581617238667630
23493267 7 15984557726692597581
23526113 38 17096102302486121547
2748010 2 18051109416485952646
3286 77 17168420584196391019
5084963 1 16056047818011634651
528886 8 18265883829956680224
5337951 7 17821737155962464179
63268167 104 18341331166671649624
7364860 26 17632301181032164398
77492 1 18060413651199418083
81228 2 17605557639266685533

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.71
1.98
1.39
3.77
0.15
0.17
-0.13
-0.66
-1.39
0.19
-0.02
0.02
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.801

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$