108902
 OpenBabel05082101313D

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.9724   -0.5412   -0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -1.4783   -2.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -1.0066    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006    0.3745    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.0474    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349    1.4610    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   -2.4166    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281    1.2673   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6813   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    1.6219    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -2.4678    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    1.4239   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    0.9333    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424    1.2467   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.4888   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6135    0.2618   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4192    0.6044    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2057    0.3583   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.1438    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.2448   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    2.4539   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    2.0605    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -2.2835    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -3.4593   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    2.2340   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    1.8767    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    1.6752    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    0.1836    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4622    1.0515   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9213    1.0117   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.4774   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5548   -1.2508    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
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 10 34  1  0  0  0  0
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 13 16  1  0  0  0  0
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 14 42  1  0  0  0  0
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 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 48  1  0  0  0  0
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 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108902

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
48
1
35
27
18
59
32
23
50
42
31
13
19
16
56
15
38
39
58
47
20
29
46
51
4
53
30
68
10
36
44
63
61
60
9
62
7
43
37
34
5
21
14
22
24
17
66
55
3
28
49
45
41
12
64
6
67
26
52
25
33
57
40
11
54
65

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
15 0.28
17 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
5 9 10 12 13 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0001A96600000030

>  <PUBCHEM_MMFF94_ENERGY>
4.6792

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17821446864499343016
11089746 13 17346598586898320096
11186622 174 18342456985533620694
11211813 89 18408324368357584556
12596602 18 17168434877415555376
13103583 49 15430042080002922529
13941219 33 14345786137202030065
14251732 14 11743840256997349447
14251732 17 18413395332331313336
14251758 9 18341339937754335068
14251764 30 13407080335661844688
14957384 54 18041560351304258609
15142383 8 18040151812959230924
15537594 2 8070031038724787961
20429585 67 10737290151654561820
20567600 254 18408316671206614397
21403212 168 18335975390099136922
21591331 117 11746936468993382197
23622692 88 17676204671565434436
238078 22 10953724643047441422
2838139 119 17275390901904741840
3117164 225 18335422430503611096
329604 57 11455889174053074752
4325135 7 8070025588980182680
5207 217 11527947855355798168
59755656 520 18411971477537069463
6394761 36 18335984190824554652
8217 86 10375868580402357073
9981440 41 18259992565768428051

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
18.75
2.3
1.59
17.97
1.2
0.09
-9.6
-2.11
-1.54
0.07
-1.65
0.09
1.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
695.534

>  <PUBCHEM_SHAPE_VOLUME>
240.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
