25138016
  -OEChem-05042418173D

 39 41  0     0  0  0  0  0  0999 V2000
    5.0633   -0.6961    1.1041 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -2.8016   -1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -2.3209    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    2.5158    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.9518   -0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.7184   -0.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    4.0767    0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -3.4434    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    1.3185   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.4400   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.0109   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.1315    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -1.0523    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    2.7834    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    1.3217   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.9380   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.3192    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.0490   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    0.1380   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    3.2936    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -2.3152   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -2.6964    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -3.1945   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    4.2968    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -2.2905    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    0.1189    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    1.2205    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    3.3602    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    2.2398   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.2826   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.9287   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    0.1417   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    3.5168    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -3.3972    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -4.2682   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    5.3371    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.0566   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -3.5073    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -4.3193    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138016

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
95
86
104
45
158
111
102
82
148
53
57
34
21
2
70
123
52
120
153
89
68
91
88
58
101
127
90
105
80
64
85
48
47
149
30
139
146
40
29
33
54
142
69
124
152
15
67
154
26
39
14
150
78
145
41
122
31
24
117
121
46
141
35
19
61
128
151
100
79
155
112
162
28
81
99
135
93
84
137
66
59
44
160
18
73
71
77
23
119
147
51
62
125
55
115
97
144
65
4
159
38
126
116
22
156
106
163
130
3
107
76
113
114
161
94
60
98
27
132
36
72
136
133
75
43
50
9
8
138
16
129
134
87
25
103
42
74
157
109
92
10
83
63
5
131
17
118
140
37
143
12
56
7
32
13
110
108
49
6
11
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.11
10 0.1
11 0.41
12 -0.15
13 0.09
14 0.72
15 -0.15
16 -0.15
17 0.11
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.16
25 0.54
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.37
39 0.37
4 -0.6
5 -0.6
6 -0.62
7 -0.62
8 -0.8
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 8 donor
4 4 6 7 14 cation
6 10 16 17 21 22 23 rings
6 6 7 11 14 20 24 rings
6 9 12 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
102

> <PUBCHEM_CONFORMER_ID>
017F936000000001

> <PUBCHEM_MMFF94_ENERGY>
94.1535

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18048882089332973585
10675989 125 16963773642800569077
10693767 8 18126819721981531383
10906281 52 18339656528969399028
1100329 8 18194407689114128345
12553582 1 18267605531979859412
12633257 1 18408329886435790979
12788726 201 18048038463266622514
12838863 1 18266151999088589923
13122387 1 17690282607867395543
13140716 1 18340210794414376688
13402501 40 18339074887191198279
1361 2 16969704975894202059
138480 1 18411700980365079852
140371 6 18339644430183734720
14081887 123 18051404072812305306
14117953 113 18272086054990328055
14363568 33 18050879850426036954
14725015 67 17906445528868454987
14790565 3 17976544141590383084
17093844 170 18122899829045525560
19591789 44 18050577536447874060
19930381 70 18266739276168753327
20600515 1 18115315466271812902
20642791 13 18054501409483887597
20905425 154 18192159414988070855
22113638 7 18341885320600698678
23558518 356 17761499088769692068
23559900 14 18338227271211596609
238 59 18125427864076008415
3680242 22 18045503006643240651
6004065 56 18269815602350226485
81228 2 17910128922722641401
9709674 26 18264767834597999281

> <PUBCHEM_SHAPE_MULTIPOLES>
483.79
7.77
5.57
1.02
0.06
3.75
0
-3.44
0.83
1.02
0.21
0.12
-0.76
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.832

> <PUBCHEM_SHAPE_VOLUME>
270.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$