53496906
  -OEChem-04252403343D

 34 34  0     0  0  0  0  0  0999 V2000
    1.0239   -3.3794    0.4501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.3195   -2.4582 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    1.1157   -0.3265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    0.1230    0.8761 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    0.3595    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    1.6157    0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -0.5854   -0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.6173    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -0.2179    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.6521    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    2.3772   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562   -1.2000   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -0.0422   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.0197    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    3.7252   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -1.7897   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.3709   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    0.4325    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.6081   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -1.9440    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    2.5147   -0.5062 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    1.8525   -1.2729 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -1.9889    0.2637 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.4512   -0.2522 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.1108    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    4.3407   -1.1504 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    4.2583    0.6184 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    3.6033   -0.1394 H   1  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -2.2741   -1.9039 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -2.5264   -2.1182 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.0105   -2.6331 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.5087   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.6137    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -2.2861    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  ISO  8  21   2  22   2  23   2  24   2  26   2  27   2  28   2  29   2
M  ISO  2  30   2  31   2
M  END
> <PUBCHEM_COMPOUND_CID>
53496906

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
229
56
32
195
87
253
112
86
74
139
64
185
186
27
132
235
71
31
118
177
114
53
219
268
150
111
241
160
271
258
221
190
149
269
135
159
60
283
222
189
215
170
249
61
199
210
55
275
194
94
279
151
273
52
33
188
47
213
161
117
232
89
99
197
240
122
266
154
36
254
6
23
104
280
203
121
244
26
176
225
58
147
124
93
96
217
49
13
281
158
62
127
184
66
183
29
252
250
267
88
256
34
30
276
97
175
102
220
18
173
37
262
14
155
107
239
265
146
214
130
67
17
255
84
101
216
193
68
224
128
169
274
106
153
201
95
119
129
54
24
163
284
42
51
180
20
72
69
103
202
207
109
246
242
200
65
100
234
259
179
233
211
251
144
141
15
137
245
261
263
236
152
174
44
78
125
45
206
237
247
212
198
264
230
75
5
178
209
22
191
272
138
28
73
8
40
50
39
228
57
16
108
83
243
81
231
181
187
19
172
35
59
133
21
282
9
136
238
143
92
260
76
167
43
91
126
11
270
166
25
63
142
182
80
46
113
134
120
115
257
218
156
205
7
90
223
77
70
110
10
226
38
82
164
3
227
116
157
192
162
196
98
79
171
140
2
145
165
148
204
41
12
278
105
4
123
248
277
85
168
131
208
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.05
11 0.28
12 0.28
13 0.18
14 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.04
25 0.15
3 -0.18
32 0.15
33 0.15
34 0.15
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 8 acceptor
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03304C4A00000001

> <PUBCHEM_MMFF94_ENERGY>
35.3679

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341611473512779544
121448 382 18341614857968036163
12403260 363 18336536196827012752
12507557 5 16515688887253061172
13583140 156 17701512092210824698
13965767 371 17169836565820515268
14178342 30 17532110344150971211
17349148 13 17822006514894669483
17980427 23 17821733827305197324
18186145 218 17846508006359272746
192875 21 18113895004860304677
20645477 70 16845029948340051926
22393880 68 18200032833129159670
2306618 200 16588310518498786137
23402539 116 18341049713217235326
23419403 2 17196570426725169123
23557571 272 18131074831110630989
23558518 356 18114464440552304131
23559900 14 17630041543109607054
3268164 11 18343579659682380797
469060 322 18263666068392014145
81228 2 17836935872739888410

> <PUBCHEM_SHAPE_MULTIPOLES>
401.64
9.41
3.06
1.76
3.99
0.6
-0.59
3.84
-1.78
-3.47
0.04
-0.31
-0.43
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.723

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$