16036578
  -OEChem-04262421213D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.9004    2.2519   -1.0834 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -2.5974    0.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    1.8186    1.4773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450    1.7579    0.7433 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -3.5260   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -3.1033    1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -0.8870   -1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -1.6590    0.4080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -0.1758   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -0.9067   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -1.4535   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.2094   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -0.9075    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -0.4304    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.6308    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    1.8627   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.2541    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    1.1310    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.7527   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.9069   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    2.5787    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -1.5929    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -1.6037   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -1.9882    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.3580    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    2.9412   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.8235    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.0913   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    2.2284   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    3.4798    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16036578

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
100
148
9
46
52
96
98
64
113
143
156
60
107
65
130
85
101
88
91
146
136
121
134
110
90
63
76
128
14
83
124
47
118
51
138
120
50
68
43
29
40
109
159
125
163
62
67
164
73
144
135
86
150
74
114
41
132
95
81
27
153
106
45
84
93
58
105
28
59
10
97
139
111
25
75
127
158
37
155
142
80
103
35
33
94
162
116
24
22
126
77
117
12
16
82
102
57
69
66
89
152
131
54
141
122
108
92
61
104
154
151
34
42
2
129
119
133
115
48
78
160
140
36
99
3
147
145
72
149
20
17
39
70
44
55
112
53
32
31
137
4
5
123
79
161
6
19
13
26
157
49
23
87
56
8
11
7
71
15
18
38
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 0.72
11 -0.17
12 0.11
13 -0.15
14 -0.11
15 -0.01
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 1.45
20 -0.15
21 -0.11
22 0.42
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.08
30 0.15
4 -0.19
5 -0.65
6 -0.65
7 -0.57
8 -0.79
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 3 15 19 20 21 rings
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00F4B2E200000001

> <PUBCHEM_MMFF94_ENERGY>
44.1382

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18338516460012705356
10498660 4 18409443691709816964
10681291 71 18410858789150062732
11720765 8 17560530478689800116
12166972 35 11959734897261750856
12173636 292 18268140036697332006
12363563 72 8790611450359577400
12788726 201 17249791196219741110
13878862 14 18047451354312494405
14123255 52 18341327877074756426
14251764 38 17904470814891922029
14251764 75 18272942621640830417
14341114 328 17530963626574795256
14787075 74 18339921623241068459
14790565 3 18336835306639481636
14840074 17 17386294319288761004
14848178 5 10809336763065838664
15342168 16 18411698781383574213
18785283 64 18260825948190175706
19784866 170 18333454235516624253
21524375 3 18410006650633026378
21756936 100 18269548511334755118
23227448 37 18198621227607737612
23559900 14 18049720711852186831
2637199 183 18060424607761080594
350125 39 18336546019812617172
474 4 18333452053456732612
5104073 3 18261961747943420995
5252454 2 18341602737728257632
59755656 520 18335415824975642342
633830 44 18343017783323155758
6442390 28 18409452522294433122
7064713 232 18335700606650240908
7808743 9 18193556899116160624
960060 61 12103564216819835632

> <PUBCHEM_SHAPE_MULTIPOLES>
415.95
10.95
3.58
1.21
0.78
2.26
-0.02
-9.63
2.26
-1.62
0.17
-0.5
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.337

> <PUBCHEM_SHAPE_VOLUME>
244.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$