53356675
  -OEChem-12282219343D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.4748    1.1794   -0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3748   -0.7409    0.3799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2567    0.4353    1.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6471   -0.2724   -0.7279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8782   -0.8285    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    2.1225   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    0.0172    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.8100   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.3287   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    2.0086   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    1.7245   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.6553    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.9053    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -2.1462   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -1.4574   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -1.7166    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.9274    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.4036   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    2.2153   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582    3.1332   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -0.6873    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.8848    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    0.2610   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.2128   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    2.9028    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    2.3587   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    1.5552    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.4432   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    1.8279    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -1.0109    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -1.0227    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.0105    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -1.7584    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -2.1718   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -2.2697   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -3.0174   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -0.7498   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -1.8051   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -2.3215   -1.9394 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
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 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>
53356675

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
15 0.14
30 0.15
4 0.12
7 0.14
8 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
032E288300000001

> <PUBCHEM_MMFF94_ENERGY>
57.692

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.461

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17773857831521060737
12326174 3 18188215406918591690
12423570 1 16302343091505385529
12524768 44 18335433390690230410
13024252 1 16734978630291732603
13538477 17 17488761050369809467
13898156 1 17702124605965275569
14128692 85 18058728142734013895
14761567 1 17168147780373789130
14817 1 10792668888316724289
15001771 113 18059578039473742255
15852999 172 17342353217077773255
16945 1 18190465041704925180
18186145 218 16878489177551857319
19868273 325 18190191083094919534
20082192 1 18200882764138604470
20361792 2 18335986384988762710
20525323 117 18409444765403771832
21501502 16 18261111854897733476
21947302 44 17749941288467585661
22112679 90 17773893054373229097
22344851 262 18195230131789144402
2334 1 18334018276412896188
23388829 49 18339635745743609276
23419403 2 17398608793500419660
23559900 14 17830733150492308850
2748010 2 18262524693216888844
369184 2 17385731252895773138
5084963 1 18130232557885118378
528886 8 18121786289843551153
5845 1 18339079268406142868
59915604 170 17896587569659288573
77492 1 17987531462079468123
81228 2 17973719182221088576

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.94
2.16
1.46
0.14
0.6
0.39
-1.44
-0.33
0.41
-0.69
-0.45
-0.33
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.698

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$