539829
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.4047   -0.9200   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -2.6542   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.1470   -1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    2.2588    0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.8384    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    2.2410    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    0.1693    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.0067   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.4356   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -1.3180   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956    0.9189    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -0.8217   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    0.5447    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    1.4150    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.0621    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -3.4526    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.9225    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    2.2234   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.7096   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    2.8919    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.0392    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.8243    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.7645    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    1.6781    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -1.5069   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    2.4836    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    0.3256   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -3.4015    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -3.1270    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -4.4899    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
539829

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
67
68
29
65
70
48
51
56
50
7
57
64
37
74
63
76
66
30
16
36
27
15
53
72
34
54
73
59
69
35
42
61
43
58
62
71
46
75
10
39
25
33
22
45
9
31
19
49
14
41
55
4
32
52
20
13
44
18
24
47
26
38
2
60
28
23
17
12
21
6
8
5
3
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 0.42
16 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.06
3 -0.57
4 -0.57
5 0.06
8 0.66
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00083CB500000043

>  <PUBCHEM_MMFF94_ENERGY>
70.6514

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18200311147004827752
11132069 177 18272930514058976353
11543360 7 15769478877397889925
12173636 292 18409730681672280421
122479 349 18341893012807952272
12251169 10 18336253609733353936
12500047 106 18411138065156064102
12532896 13 18411981368846738551
13140716 1 18336827468608606907
13380535 76 18343578551390907782
13538477 17 18115026428237377998
13583140 156 17168135793220467985
15309172 13 18409737235771183953
15669948 3 18266739280326460246
15775835 57 18333449841881202960
16945 1 18265060304290158607
1741750 31 18413108376723021459
17846911 113 18343013376560193641
18186145 218 18059305261795288905
20510252 161 18271251628844339529
20645476 183 18042139763392435654
20671657 1 18052821347537687175
21501502 16 18266732678956600832
21524375 3 18342168938982205175
23402539 116 18201704150954097916
23419403 2 13818966088693173923
23557571 272 18127138687062960836
23559900 14 18201726124565609510
2748010 2 18338815432865567087
3071541 236 18335696204055346851
3071541 37 18119819014934302375
58807428 26 18336255739420019595
6049 1 17843148014915656206
633830 44 18130229246771554933
7097593 13 18189312676895271074
7364860 26 17980196387993052939
81228 2 18192998351029438107
81539 233 18116154368485749367
88987 49 18337118981002489974
9709674 26 18271810184993761766

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.54
2.86
0.94
1.29
2.17
0.15
-4.58
-0.93
-1.8
-0.55
0.81
0.13
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.137

>  <PUBCHEM_SHAPE_VOLUME>
174.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
