3656473
 OpenBabel05082101313D

 44 46  0  0  1  0  0  0  0  0999 V2000
    0.2545   -0.1515   -0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    1.7006    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.8260    0.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3781   -0.1651   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    1.1883    0.0255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3358    0.1320    0.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4561   -0.5792    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    1.5134    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    0.8159    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -2.2886    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -0.0910   -2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -0.7936   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    0.7201   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.2771   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    0.0061   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769   -1.2682   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    1.0354   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.5186    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485    0.7848    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -0.4921    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.9939   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.0880    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -1.3269    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -0.5998    2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    2.2072    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.9885   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    1.5294    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377    0.7742    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -2.4466   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -2.9136    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -2.6528    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.3963   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.0945   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 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 32  1  0  0  0  0
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 14 38  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 19  2  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
3656473

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
22
24
20
44
17
36
52
7
49
16
15
12
3
9
11
38
58
33
6
54
18
25
53
40
4
39
37
42
51
57
56
55
47
34
41
43
48
45
27
21
26
46
28
19
31
8
35
14
29
32
13
23
2
10
50
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
13 0.66
14 0.2
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 4 11 12 hydrophobe
6 15 16 17 18 19 20 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0037CB1900000016

>  <PUBCHEM_MMFF94_ENERGY>
79.1004

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 12679456478340265690
11128504 68 16443071616031923495
11552529 35 16557900303176021247
12107183 9 17763747590306730121
12236239 1 17676491635404724364
12553582 1 18410566293102394639
12596602 18 17275105072258779051
12616999 72 18040159504697005886
12670546 56 14117517623507762859
128620 24 16588021320812018869
13167823 11 17313098636136437819
13224815 77 18259983781932280079
13675066 3 17846777425415771085
13955234 65 16988560208877669694
14252887 29 17846781814640109156
14341114 176 18341619230724421281
14617045 38 18261402139406392755
14863182 85 18334289834869679522
15375358 24 18202559584016992567
15664445 248 18263662756598000836
15788980 27 18131067138992638877
15880784 105 17346596413265443343
17349148 13 14129053682200159329
17844677 252 18413396436365183953
1813 80 16950567675358905229
18186145 218 18334849524251371941
18681886 176 18114468946104287964
19050596 39 18186794777576078315
19489759 90 10879993545499622581
200 152 14056996122901518045
20281475 54 17676483973700052175
20645477 70 17346878918754379932
21033648 29 16988552473525480345
21503847 285 13110962058934520626
21521721 280 17346880075071246694
22646028 1 17095518491929050289
23402539 116 15430307015013071037
23557571 272 18187929421825612485
23559900 14 18411139104084482190
239999 70 18343868831419658582
26918003 58 18408876326666853641
3004659 81 17894911802132336067
345986 75 14331740868416359646
351380 180 10447929460390914291
4214541 1 18335700521077695445
4325135 7 16805325513228421255
474 4 14979088428126084610
5104073 3 18339635651154167777
522135 26 15626225714853610516
542803 24 15285356215469826613
5924683 9 17845082047680348231
633830 44 18271801341307582533
7495541 125 17603866740580167336
77779 3 18335420171187010157
8509985 295 12103570749233068422
90127 26 17846500314120591153

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
12.18
1.63
1.34
12.58
0.38
-0.23
1.47
1.2
-0.03
0.24
-1.51
0.02
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
857.956

>  <PUBCHEM_SHAPE_VOLUME>
226.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
