1949
  -OEChem-04242409033D

 55 56  0     1  0  0  0  0  0999 V2000
   -6.9069   -1.1171   -2.6193 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    1.0713    3.1295 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    2.8064   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    0.1314    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -2.5782   -0.4730 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.5392    0.1088   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -0.8942   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    1.5451   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -2.3473   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.5496   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    2.4919   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -2.2643    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -3.9637   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -2.4318    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.2147    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    1.9383    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.8965   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    1.0128    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.3353    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    1.2934   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -3.2913    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    0.3841    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    0.0179    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.2325   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    0.9464    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -1.5737   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.6050   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -0.6550   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.1170   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -0.0118   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229   -0.7952   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -0.6379    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    1.7623    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0021    1.6558   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -2.5779   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -3.0071    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    3.5537   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    2.3668   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.5170   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    3.2544   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   -2.8690    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -1.2144    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -4.2172   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -4.6787   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -4.1223   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -1.8068    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    2.1865    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    2.1283   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    1.0659   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -3.3605    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -3.9356    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -1.9500    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    1.9281    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -2.5596   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050    1.3325   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 21  2  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1949

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
26
83
29
35
210
247
133
23
60
185
212
116
147
38
242
175
274
82
110
58
173
183
80
252
69
72
174
271
125
146
272
36
1
293
169
46
136
157
197
188
65
124
105
4
138
203
93
151
15
122
149
103
260
94
19
223
57
5
31
63
176
84
289
168
11
99
2
234
257
119
170
21
275
59
195
91
246
86
98
216
162
67
154
222
111
137
88
254
100
41
51
68
22
108
284
229
62
20
48
286
129
49
184
159
285
127
158
30
53
52
132
160
268
218
54
251
172
270
177
61
39
191
238
219
118
220
32
253
112
282
233
126
217
76
134
123
224
235
255
228
240
273
182
24
241
180
97
120
27
73
189
9
200
109
140
226
187
74
199
230
17
150
290
245
211
128
25
198
153
163
186
277
190
95
47
266
239
16
276
44
78
152
171
261
196
267
294
243
164
113
288
148
50
14
248
89
87
202
6
205
213
10
249
70
193
104
121
265
206
204
18
28
92
7
215
201
279
3
221
71
258
8
155
214
143
166
278
283
55
144
96
115
208
231
145
12
13
45
181
141
232
90
77
66
295
85
287
292
34
114
296
161
135
43
280
209
56
81
107
40
139
131
117
37
165
262
106
192
167
156
263
75
179
264
236
178
130
207
259
291
142
250
227
256
79
33
244
42
102
225
281
101
269
64
194
237

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
11 0.28
12 0.41
13 0.27
14 -0.29
15 0.08
16 -0.15
17 -0.15
18 0.09
19 0.19
2 -0.19
20 -0.15
21 -0.3
22 0.4
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.11
3 -0.36
4 -0.57
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
4 6 7 8 10 hydrophobe
6 15 16 17 18 19 20 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000079D0000001A

> <PUBCHEM_MMFF94_ENERGY>
74.6622

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 90 17461140081826036789
11135609 187 18338799039128658180
11227688 84 17910384319750480543
11796584 16 17846506958403596645
12596602 18 17418379086720976688
12661589 4 16843021277850975431
12838863 1 18262506010790224610
1361 2 18260551143118009276
15001296 14 17487602246792515351
15119646 104 18413392029670183453
15183329 4 18333729139346574157
17134984 74 18270114767759055511
17138139 8 17914894468469020238
17492 54 18260553342167664474
20028762 73 18271527503680283214
20511986 3 18272927215555800349
20567600 247 18343294886102234901
20737093 15 18197187379474798607
20775438 99 18340197583570306062
21315764 371 17847065489130699154
23559900 14 18341033165488842019
25147074 1 18130516258361673025
4098825 35 18260830402413626757
46194498 28 18113607985402328109
463206 1 18410299124598540754
5283384 97 18411418406118997206
59682541 52 18334564759867659797
6287921 2 17627816131648698630
6669772 16 17628624551546040272

> <PUBCHEM_SHAPE_MULTIPOLES>
558.18
13.72
4.09
2.23
12.74
2.6
0.78
4.07
-10.67
-6.4
-0.52
1.75
-0.41
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1143.467

> <PUBCHEM_SHAPE_VOLUME>
326.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
