6429022
  -OEChem-04062406153D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.1710    0.8116    0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9452   -0.2985    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.8584   -0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9305   -1.6588    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.3098    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    1.3511   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -1.0082   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -3.3613   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.1538    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    1.8119   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    2.4891   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -1.4426   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.6987    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.5979   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    1.5997    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.6292    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -0.0151    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.4494    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.5090   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -2.4324    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.8276    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    0.5754   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -3.7884    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -3.8995   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -3.5601   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    2.1677    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    2.3573   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    2.4818    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    0.9692    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    2.9569   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    3.2724   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    2.1402   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -2.4399   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.9644   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    2.1837   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    2.2895    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    1.0288    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429022

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 -0.15
13 -0.14
14 -0.15
15 0.14
26 0.15
3 0.14
33 0.15
34 0.15
5 -0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 10 11 hydrophobe
6 1 2 3 4 5 7 rings
6 5 7 9 12 13 14 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>
0062195E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.8337

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.247

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18123184606583003103
10871710 139 17611201728979052420
11132069 177 18056201521143274274
12138202 97 18335406980830806341
12403814 3 18264774444072548880
12423570 1 11174743140571725121
12730499 353 18120094971131946725
13024252 1 16516236465650275531
13140716 1 18339369547717683538
13380535 76 18264486187595672123
13464514 151 17036969226872114077
13897977 150 18266462001464186913
14614273 12 18270115850322857158
14817 1 13609126364827758077
15219456 202 18410017606519312808
15490181 7 18410013200115215842
15852999 172 18117273666621669657
16945 1 18127982020686160866
17357779 13 17911783975764834879
18186145 218 18126281943781735885
19868273 325 18190178082023407012
20525323 117 18188488111371812152
20588541 1 18119822304599831977
20871998 184 18336271240188962489
21160774 45 18198340856289974383
21339142 126 18194396916918983234
21501502 16 18410565184911317114
21524375 3 18190175681099531387
21947302 44 18195238910654980488
220403 375 18262792943873250451
22112679 90 17547595015470760895
2334 1 18412550920048816754
23388829 49 17616538792505207997
23402539 116 18267006440135228863
23419403 2 17341580368220695671
23559900 14 18129959871535278150
238 59 17613124418375607405
241688 4 17835515299173388267
25 1 17977947878145337565
2748010 2 18339376187768751718
5255222 1 18199751512818451920
6333449 129 18409163329008108585
69090 78 18337101294042503449
7364860 26 17691117137398553943
81228 2 18193269921679448779

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.58
3.12
1.01
2.62
1.52
-0.05
-2.66
-0.37
-1.29
0.98
-0.41
-0.12
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.793

> <PUBCHEM_SHAPE_VOLUME>
171.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$