4827
  -OEChem-04252413353D

 64 66  0     1  0  0  0  0  0999 V2000
   -0.9666    1.5908    3.2936 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -3.2510    1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.9006    1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.6106    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -2.2780    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    1.4640    0.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    2.4073   -2.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.0004   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    0.6647   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -2.9607   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -0.7795   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -1.5723    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.2224   -1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.5711    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    1.5338   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -4.1977    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -3.3854   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -2.9321    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    2.0132    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.5989    1.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8611    2.8121    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.1019    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.6892    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.0181   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    1.7146    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.3622   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.2597   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    3.0475    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    3.3977   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    1.1416   -3.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -2.5148   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.2685   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.0723   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -2.4328    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -1.1157    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.2406   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    1.0941   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -0.3110    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -1.0859   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    2.4797   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    1.0188   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893    1.7763   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -4.9945    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -3.9855    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -4.6246   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -4.2613   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -3.6846   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -2.5901   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -2.2725    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    1.6285   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -2.6482   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -4.0265    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -3.0002    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    3.2236    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    3.6113    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.5690    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -0.9403    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -2.8630    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    1.4828    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -0.8138   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    3.8283    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    4.4356   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    3.2529   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.9809   -4.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 58  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 49  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 50  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  7 63  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 59  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4827

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
138
54
82
205
17
142
150
37
130
159
189
115
57
44
98
65
20
169
214
217
47
146
12
218
97
14
210
152
100
173
3
194
67
30
102
149
154
140
110
123
70
39
208
111
93
29
144
53
207
166
198
22
220
216
163
60
85
177
167
76
184
128
181
158
6
118
36
203
28
77
26
139
174
219
75
15
141
215
8
179
84
119
162
27
86
87
43
185
126
172
132
16
124
61
183
78
25
66
83
81
5
107
21
32
59
24
89
72
191
170
105
206
96
193
117
19
176
192
196
199
168
11
178
129
101
180
175
73
161
135
88
109
127
74
4
10
56
182
151
52
188
209
69
213
63
71
50
131
112
212
2
91
186
187
147
165
9
31
153
200
164
160
13
155
171
80
64
92
197
55
113
145
90
79
137
121
42
33
103
133
156
201
120
122
41
38
48
23
40
58
51
108
46
99
7
62
106
49
211
136
148
116
114
134
204
125
45
195
202
95
190
68
157
143
18
104
34
94
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.23
10 0.27
18 0.27
19 0.57
2 -0.68
20 0.28
21 0.29
22 0.28
23 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.3
4 -0.36
49 0.36
5 -0.9
50 0.37
58 0.4
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.27
64 0.15
7 0.03
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 10 16 17 hydrophobe
5 7 24 26 27 30 rings
6 23 24 25 26 28 29 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000012DB00000001

> <PUBCHEM_MMFF94_ENERGY>
72.0915

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17333069327429761796
10708813 3 18336533980623816568
11244481 83 16445067160901113701
12156800 1 15168929061874034049
12166972 35 18194663909582554295
12422481 6 17681792377516481408
12539773 59 18056733598602974447
12788726 201 17398405602654860111
13965767 371 17897976188616014376
19319366 153 18047177837382870227
22749437 52 18263067980572450878
25265897 201 15478167459105926301
35225 105 17760976021639709097
469060 322 17320720669788846763
539174 4 18334853896433055919

> <PUBCHEM_SHAPE_MULTIPOLES>
590.78
6.97
5.2
2.92
1.62
3.27
-0.05
-3.89
0.14
-0.27
1.77
-0.84
-1.41
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1222.972

> <PUBCHEM_SHAPE_VOLUME>
344.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$