56348390
  -OEChem-04232423393D

 54 57  0     0  0  0  0  0  0999 V2000
    8.3246    0.9386   -1.2660 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -3.4455    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -0.0299    1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.3017   -0.9196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -2.5819   -0.4102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    1.4282   -1.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    1.5036    0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -2.0637    0.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -2.0555    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -0.9925   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -1.0634   -2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -3.1067    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.8539   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    0.8481   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.8198    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -2.2587   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.5316   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    2.5570    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.6012    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    3.4805   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    3.5829    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    4.4946   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    4.5468    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.8029    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -0.3832    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.9717    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -1.3440    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    1.3657   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490   -0.9499   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    0.4049   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -1.5737    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -2.5603    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967   -1.4545   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210   -0.2699    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -0.4161   -2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -1.7614   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -3.5045   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -3.9537    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -2.6034   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -1.1751   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.1687   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -2.6656   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.1208   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -2.2248    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -3.6873    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    3.4376   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    3.6320    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -2.6237   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    5.2562   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    5.3471    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    1.7350    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -2.4066    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    2.4254   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878   -1.7105   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 48  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
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56348390

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
82
17
50
94
40
92
9
55
96
32
64
51
83
54
120
95
4
29
8
69
14
66
19
121
73
87
62
124
107
103
34
15
12
122
81
65
90
37
63
97
93
30
102
115
26
7
106
10
80
2
114
25
3
86
57
67
78
104
6
70
118
113
27
38
61
84
101
41
36
56
5
72
68
108
91
74
20
35
22
76
24
112
47
123
116
11
89
45
59
53
42
52
31
117
119
23
99
16
77
21
46
39
58
100
125
48
98
33
44
75
109
18
13
88
105
28
79
49
60
110
85
111
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.11
10 0.37
11 0.37
12 0.3
13 0.3
14 0.27
15 0.57
16 0.06
17 -0.15
18 0.23
19 0.3
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.54
25 0.09
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.11
4 -0.82
43 0.27
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 0.03
7 -0.57
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 6 donor
1 8 donor
4 4 6 7 14 cation
5 6 7 14 17 18 rings
6 17 18 20 21 22 23 rings
6 25 26 27 28 29 30 rings
7 4 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
035BCEE600000001

> <PUBCHEM_MMFF94_ENERGY>
67.488

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.853

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18408886214245837390
10190206 1 18335427872517013740
10305334 12 18201450125367051205
10429389 16 18200611189758149486
10454371 7 18410303532000196140
10670039 82 18409727361915488422
10871710 139 18340197489254195717
11059048 146 17981887445598330576
11211813 163 18267594516433068502
11374522 363 17324920357800364988
11434127 23 18271804563108672156
12156800 1 16626915471372406577
12788726 201 18410000031539420530
13761468 95 17773331044790890232
14251757 5 18411698794574457152
14279260 333 18340478956047842294
14347329 18 18411696583067590482
14363568 33 17832712644339928147
14394314 77 18410015416745972405
14400156 266 17989479733377742901
15001296 14 18188201130273830596
151778 21 17333370095689612985
15183329 4 18410009949484492182
15297060 5 18272094867941537217
15326923 133 17913765287651048312
15575132 122 18115298978203729669
15876981 60 18264209290991458999
15968369 153 18129093606253482988
16067690 210 18412824703113653628
16992787 43 18264197025588202229
17899979 19 18260265240351997573
19611394 137 17899146180863730379
21796203 349 17902268729424480017
3610482 184 18263381247735863532
4197921 191 18259984869160652562
437795 83 18337400461013256948
4616759 239 17387129978633097418
469060 322 16370729231545631991
50677037 204 18334859429237806172
550186 7 18201436948243344350
57527585 21 17985807269292041941
6036956 94 18119243965927133693
6608658 132 18341878723515465391
6700243 42 17697356088877632566
9980921 221 18265357083300832628

> <PUBCHEM_SHAPE_MULTIPOLES>
586.68
15.86
5.73
1.43
36.77
5.11
-0.23
-1.04
-4.84
-7.37
1.64
-0.74
0.03
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.771

> <PUBCHEM_SHAPE_VOLUME>
332.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$