53437836
 OpenBabel05082101323D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -0.8345   -2.0048    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.2590    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    0.2089   -1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -0.0405   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    1.4990   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.3561   -1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    1.5977    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -1.6211   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.5247    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065   -0.3084   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -1.7413    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -1.5751    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    0.8170    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.3525    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5882   -0.6443   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.7938   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.0754   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    2.3509   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    1.6144   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -2.1885   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.3185   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    2.5848    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    1.5689    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -2.5440   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -0.8232   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.5540    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -0.4710    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    0.0178   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581   -0.5468   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.3622   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1103   -2.5891    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    1.0852    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992    0.4829    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3175   -0.0572    2.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
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 16 46  1  0  0  0  0
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 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53437836

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
31
29
17
38
6
7
53
48
4
50
22
27
21
14
25
46
3
24
47
45
36
51
35
32
33
20
37
26
41
43
30
23
42
15
12
44
52
11
49
5
8
10
40
9
13
39
34
19
28
18
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
14 0.06
17 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 18 hydrophobe
1 2 acceptor
5 10 12 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
032F658C0000001F

>  <PUBCHEM_MMFF94_ENERGY>
4.0125

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 10447629306670200009
10692045 39 17386284285965108226
10763959 59 18340781411649377700
10981352 41 11242556431102142865
11128504 68 14836135372464684102
11211813 15 15409461477584568608
12422481 6 16660633012643805606
12596602 18 15936695972767014681
12633257 1 17313108574406100077
12969540 114 17489593380487595118
14187579 7 17274547499309293049
14251732 14 10879989190054741656
14251732 17 18408880741719225336
14251740 57 8358244952382235786
14251758 9 15719380733636880366
14251764 30 10665221532388495400
14251764 38 18263371441719592733
14951699 99 18042969972825499452
15537594 2 12175633862641472061
17959699 21 18337964389490669069
20567600 254 17346593102325205920
20621476 21 10737281329665576992
20765182 33 17313650565293409296
21315759 148 11530484436738243092
21388113 180 18129656547031810448
22765269 38 17774996912645110744
22950370 63 10231763283578207254
23016692 55 10807933765017346737
23559900 14 18264780874050801062
2838139 119 18342167886456975700
341906 21 18261683657089579182
3459 39 18114729448492519677
3680242 22 17458349619397336532
5104073 3 17023190460880207504
8217 86 14979386400351819143
8863177 126 7997962462397130436
9981440 41 18187369826743049755

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
15.24
2.7
1.89
2.82
1.28
0.35
12.61
3.01
-3.81
-0.09
3.19
-0.13
1.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.098

>  <PUBCHEM_SHAPE_VOLUME>
227.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
