2725452
  -OEChem-09192612303D

 37 38  0     0  0  0  0  0  0999 V2000
    4.8830   -1.6686   -0.1715 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    3.1669    0.7974 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.6678    0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    2.0901   -0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -2.0681    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.2280   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -1.2563    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -0.9163   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    0.2375    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.1791   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    1.8900    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.2084   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.1552    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    1.4194   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -0.7131    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.5510   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -0.5153   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.8416    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -1.6212   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -3.0702    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -2.8405   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -2.7972   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -1.3922    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.6505    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.1682   -2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -0.2722   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    0.5648    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.7420    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.9119   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    0.4403   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    3.0390   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    0.0121    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    2.2464   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.7210   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.8050    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.7597    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -1.8460    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2725452

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.3
11 0.5
12 0.12
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 0.11
18 0.14
2 -0.38
3 -0.66
31 0.37
32 0.15
33 0.15
34 0.15
4 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 4 donor
6 12 13 14 15 16 17 rings
7 3 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0029964C00000001

> <PUBCHEM_MMFF94_ENERGY>
65.6441

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338521828621689610
11578080 2 18268406058076438409
12403259 327 14548197505008140095
12500047 106 17843394082055585728
12553582 1 18269837669538719759
12633257 1 15338835421199081190
12714826 92 17989215827804217864
12788726 201 18340481176091753585
13583140 156 16915917631698785026
14178342 30 18191009137084188152
14251751 93 18339932493708550502
14787075 74 17980205502241079424
15375462 189 18336272356901370195
15906896 17 18268429036588678633
16752209 62 18270954640477650749
18522851 268 16515963765175861975
19422 9 18336277777203092028
200 152 18187924018730288723
20291156 8 18411701031914951071
20361792 2 18200305671068874301
20442098 301 18341897376600148578
20645476 183 18119813499737858429
21634736 98 18333737939934672430
21713013 43 17385722551503528063
21731516 1 18341889748780409373
22112679 90 18058739142361699077
23402539 116 18115311060595527258
23419403 2 15234588481997008017
23559900 14 17701251427157771406
23598288 3 18339933623184885061
23598291 2 18188788162140328028
23728640 28 18198338460072568281
2871803 45 17967532419132958578
465052 167 18196949966293133043
603831 33 18335988648536683164
7970288 3 18341894159607484039
90525 40 18266743476250915617

> <PUBCHEM_SHAPE_MULTIPOLES>
370.26
7.66
2.97
1.48
5.39
1.13
-0.06
-4.57
-0.12
-2.4
0.28
-0.3
-0.55
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.44

> <PUBCHEM_SHAPE_VOLUME>
222.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$