10238657
 OpenBabel05082101313D

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.7519   -3.9579    0.0884 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.3149   -1.2715 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    0.1854    0.8659 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889    1.8943    0.9439 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.9877   -2.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    2.5221   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -0.0189    2.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    1.0135    0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.0068   -0.6917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.9370    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    0.4231   -0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214   -1.3760    0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    2.5056    0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.0421   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.2965   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.2654    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -2.0991   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.4141   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    1.1326    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -1.6530   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -1.4985    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.8772    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -0.4172    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    2.1747    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -1.3883   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -2.4466    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    2.1564   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -2.6241   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -1.8270   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712   -1.0079   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -2.4997    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -0.5906    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.7763    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -1.3793   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.5348   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -2.2930   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.0358    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -3.1671   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -2.9866    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10238657

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
54
28
90
87
7
58
60
75
81
2
73
71
4
10
20
24
36
64
19
83
61
78
89
32
82
35
39
26
40
68
56
29
8
51
31
15
85
12
44
57
80
42
45
52
74
17
66
50
18
6
13
91
69
14
16
5
72
11
48
67
77
59
46
1
84
47
43
38
49
88
86
53
55
33
25
21
63
79
37
27
23
76
22
34
41
70
65
3
9
30
62

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.06
10 0.58
11 -0.71
12 -0.85
13 -0.57
14 -0.15
15 -0.33
17 0.06
18 0.45
19 -0.15
2 1.35
20 0.18
21 -0.15
22 0.19
23 -0.15
24 0.04
25 0.36
26 0.36
27 0.15
3 1.42
31 0.15
32 0.15
33 0.15
4 -0.19
5 -0.65
6 -0.65
7 -0.65
8 -0.65
9 0.32

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 13 acceptor
1 5 acceptor
1 6 acceptor
3 11 13 18 cation
5 10 11 13 18 24 rings
5 9 14 15 16 17 rings
6 14 16 19 21 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
009C3AC10000005A

>  <PUBCHEM_MMFF94_ENERGY>
67.2709

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.706

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988634199364807929
1100329 8 17979066408072578876
11045977 3 18272649047613983440
11552529 35 18128811958781274163
11796584 16 15791727507717067529
12363563 72 16371016173809722316
12553582 1 18263383454932341303
12633257 1 17478617810595254843
12892183 10 18340491045357017408
13140716 1 18267584791476999661
13544653 18 18259985976650161797
13583140 156 18129648695725773168
14081887 123 18341049627465673515
14178342 30 18265342719886013893
14223421 5 18192991522052185814
14341114 176 18411705357121078704
14341114 328 17917994970662666968
14787075 74 18059569247717814040
14790565 3 18047199823826633284
15183329 4 9295296049231612896
15475509 84 17250062784076560274
17349148 13 18040444299287615371
17980427 23 18341895220959343061
1813 80 17313397672833625341
19862831 5 9151167640908627636
20028762 73 18271518792943404830
20261772 1 18413387631539295510
20511986 3 18271229561661016615
20739085 24 18260551121727465142
20775438 99 12545527368444079465
21304303 282 14999053201359968711
21315759 227 17386305267228755859
21673915 165 18411417323544826994
21756936 100 17703778250564449352
21859007 373 17462000969455751533
23559900 14 18410293566821130384
25 1 11600006548372682204
2637199 183 10087642589617950517
339767 52 18408037416764821627
350125 39 18411133633230031282
3797600 57 17632294562545720376
392239 28 18273494585109444024
439807 62 18048869999887149375
5104073 3 18339632348872624976
5312544 6 18191308393252475228
6442390 28 18413389865270864790
7064713 232 18130793334711415913
7471813 234 17267763795880782351

>  <PUBCHEM_SHAPE_MULTIPOLES>
493.05
10.49
3.37
1.49
1.44
1.95
-0.33
-0.31
5.02
-0.79
-0.01
0.8
-0.24
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1027.91

>  <PUBCHEM_SHAPE_VOLUME>
287.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
