68863329
  -OEChem-04242408163D

 63 66  0     1  0  0  0  0  0999 V2000
   -7.5230   -2.5891    0.6268 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    4.0445   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    5.2310    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -2.7167   -0.2161 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.8943   -0.4147   -1.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.4282   -0.9521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.4466    0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -2.0997    0.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2820   -2.8685    2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -4.1355   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -4.3498    2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -4.9432    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -2.0161   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -0.6283    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -2.3050   -2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -1.8375   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.2264   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    1.4851   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    2.0727    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    2.1489   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    0.2305   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    3.3322    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    3.4068   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    3.9988    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.4329   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862    0.3176    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -1.8262    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -0.3250    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013   -2.4689    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664   -1.7183    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    3.8060    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    6.3566    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -2.1429    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -2.7572    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -2.4431    3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -4.2361   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -4.6009   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -4.8816    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -4.4765    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -4.9608    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -5.9824    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -0.9314   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -2.3063   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -0.2630    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    0.0292    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -0.5000    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -1.7790   -3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -3.3667   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -2.3900   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -2.0727   -2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.1609   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.7064   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    3.8110    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    1.4044    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -2.4392   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    0.2741    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -3.5552    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.3925    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    2.7466    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    4.1212    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    7.2635    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    6.3238    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    6.3891   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 51  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  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 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68863329

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
80
83
128
90
36
24
35
50
42
99
120
103
119
94
15
115
9
85
125
63
111
20
48
117
107
108
70
116
95
30
19
82
77
113
5
129
7
122
8
109
2
100
127
13
55
112
86
104
114
65
71
32
64
54
57
121
26
62
47
10
66
11
101
118
87
110
14
31
89
124
58
92
17
81
75
93
52
96
16
43
6
60
28
34
105
46
45
72
25
69
23
37
61
98
76
53
44
29
78
123
74
4
49
39
73
40
126
12
91
1
59
27
84
18
22
41
106
33
56
67
51
88
79
21
38
97
68
102

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.11
10 0.27
13 0.27
16 0.37
17 0.41
19 0.31
2 -0.36
20 -0.15
21 0.62
22 -0.15
23 0.08
24 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.11
31 0.28
32 0.28
4 -0.81
5 -0.87
51 0.4
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.62
7 -0.62
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
3 5 6 17 cation
3 6 7 21 cation
6 18 19 20 22 23 24 rings
6 25 26 27 28 29 30 rings
6 4 8 9 10 11 12 rings
6 6 7 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041AC56100000003

> <PUBCHEM_MMFF94_ENERGY>
103.1878

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.003

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17546719357512260713
11534866 41 17831029279818397323
11552529 35 17613154071009491022
11578080 2 17604418622434535972
11763715 3 18118983390065566866
11991303 11 17252312402115125684
12788726 201 17976565839126235463
13383668 1 18046895259607178303
13692114 37 17617367828620396467
13726171 33 17625552186310617320
13785724 45 18269846332709321223
13955234 65 18267592493028568931
140371 6 17983022141740880397
14150023 79 18050288360573325847
14856354 85 17473251082379383542
15324884 4 16983773841166602110
15475509 35 17969235576326280179
15484559 13 18124606541838622540
15775530 1 18189597428695171733
15927050 60 17909271630555904622
18681886 176 17987537994603978846
19315092 285 16951670399759888706
21033648 29 17059207026170467827
21049683 118 17197122368550368369
21304303 282 17112672810516663669
21421861 104 18340779229431048065
21703447 108 18410298051236420903
22956985 138 18334571343720292546
23366157 5 18263937686171009597
23559900 14 18200609029046552135
3411729 13 18267871768591724813
3886686 26 16752963140288403931
4058900 60 17906189690836747453
50009960 94 17970324083947579611
508706 21 17262714379135121110
5104073 3 18268166395713325251
57527452 28 18269278044486773232
57527585 103 17835797495915848388
613672 6 18198619935292496271
6679774 75 18049711121495956304
6697151 62 18341035356059391583
79837 15 17257649448303149946
9777508 108 17260189895852713903

> <PUBCHEM_SHAPE_MULTIPOLES>
632.82
11.58
8.76
1.73
26.4
8.08
0.4
-13.3
-3.68
-12.41
-3.49
-2.24
-1.91
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1337.256

> <PUBCHEM_SHAPE_VOLUME>
364.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$