170902951
  -OEChem-07222408093D

 49 51  0     1  0  0  0  0  0999 V2000
    7.8442    3.4546   -1.2392 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -2.7975   -2.9174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -3.7893    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.8803    1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351    0.8409    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -1.9963    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.3507   -0.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    1.8166   -0.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -1.3915    1.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6350   -0.3592    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.4172    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -0.7838    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.5143   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.2510    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    0.2427    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -3.1387   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.6916    2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.8021    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    0.4275   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.4776    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    0.3349    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -3.5666   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190    1.3041   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    2.3541    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    2.2675   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    1.3917    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726    1.3075    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993    1.8570   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0285    0.6321   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852   -0.3721   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -2.1772    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -0.6938    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.6438    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -2.0504    3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.6235   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -1.0598    3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    1.6163   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.3138   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    1.5714    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -4.6523   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -3.3021   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732    1.2234   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    3.0984    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    0.8101   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    2.4425    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    2.1656   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749    2.7296   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    1.9982   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7014   -1.2628   -2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  3  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170902951

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.11
10 0.06
11 0.3
12 -0.14
13 0.09
14 -0.15
15 -0.15
16 0.57
17 -0.15
18 -0.15
19 -0.15
2 -0.29
20 -0.15
21 0.08
22 0.35
23 -0.15
24 -0.15
25 0.11
26 0.34
27 0.57
28 0.5
29 -0.2
3 -0.57
30 -0.18
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
42 0.15
43 0.15
46 0.37
49 0.18
5 -0.57
6 -0.3
7 -0.51
8 -0.73
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 donor
5 6 7 9 10 11 rings
6 12 14 15 17 18 21 rings
6 13 19 20 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0A2FC5A700000004

> <PUBCHEM_MMFF94_ENERGY>
76.0107

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17968088712726068472
10280341 67 17974013040586702572
10677351 27 16702304512976341007
10693767 8 17131000746202564374
11297750 10 14492692873964073714
11443803 9 18270665555077335642
12838862 33 18335133246266975608
13150687 139 18272381858532033662
13165054 146 18262797505555651268
13673619 4 11672063034319532417
13685833 64 10879993536788700080
13782708 43 11167935836546297849
13911987 19 18130520703236184272
15082195 135 18343295985603098641
15238133 3 14418433056708798203
15324884 4 17900583100510470114
15350500 185 17240474828181310525
15350500 55 17676206892248655916
15475509 84 12179846099803507039
15705408 1 17696504809252918966
15803439 3 17561094626469696862
15840311 113 15792003438281590593
16120349 189 18260833756408759500
17980427 23 17023757843229718246
18365409 1 18128531759652892695
19246450 95 11603082986761166677
20511986 3 16443060583078501089
20567600 254 17967818240711486144
20642791 268 14924807760099276302
20721686 124 18116147779421531298
20721686 146 17385733499696621100
21033648 29 16298105389034853618
21150785 3 18272925025829334785
21304303 94 16558753369369050982
21344244 181 14979951497324424364
21344244 246 17487632827535364470
21781051 124 14908179772289563965
21792938 131 14189298089350554885
21792938 324 11819267910136509694
22149856 69 16445344191774201257
23522609 53 17487918721948591569
23559900 14 17532958024825121322
24771293 8 17749391455967435061
249057 25 18198058084344008513
25269216 80 17917709111837993941
2748736 6 17603301527669916269
3103668 31 17912641607846847071
3472631 163 17603875506639820424
34797466 226 18264208016155810801
404807 78 17988349490800762191
46194498 28 18126574422432802726
5223283 242 17044864820514621757
5372103 7 18040994042591817285
54039377 194 11455900161387078752
58260988 114 8789514078211090284
6058803 2 17413325571811794235
6201460 15 12460523840822652124
6327066 14 18335707191167219852

> <PUBCHEM_SHAPE_MULTIPOLES>
592.65
21.97
3.82
2.57
27.06
2.65
-0.6
-27.05
-15.95
-4.68
-2.15
2.31
1.2
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1235.432

> <PUBCHEM_SHAPE_VOLUME>
342.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
