123631
  -OEChem-08072411123D

 55 58  0     0  0  0  0  0  0999 V2000
   -5.7668    0.3787    2.1969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.4026   -0.5639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    3.9138   -1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.9841    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -0.9472   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    3.1706    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.2093    0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -3.9953   -0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -3.3559   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    3.4141    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1433    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    4.1940   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    3.3454    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.8996   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.9266   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    1.9878   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.2513    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.7975    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -0.5330    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -1.2100   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -2.7828   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -2.4651   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -2.1519    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -1.0034    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -4.2162   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -1.2502    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.4761    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -1.3245   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.2715    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -1.1204   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -0.5937   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    4.3954    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    2.6671    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    2.3423    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    4.0955    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    5.1941   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    4.1848   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    4.1553   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    3.4868    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.9152   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.9357    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    4.7218   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    2.9760   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.7953   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    1.9703   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.2392    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -3.2099   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -0.7299    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -5.1946   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -0.2245    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.7226   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155   -0.9804    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -0.6707    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378   -2.3207    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -1.3680   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123631

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
171
318
150
307
104
277
2
273
180
346
192
231
232
69
84
321
311
149
256
215
214
234
41
148
260
227
92
281
217
78
109
142
337
323
54
289
255
66
288
95
128
157
100
292
333
206
126
349
336
135
59
130
240
245
140
208
151
127
244
76
155
295
230
351
110
117
38
146
264
187
326
185
114
101
269
46
194
3
331
99
62
359
352
267
222
147
210
302
238
348
116
254
23
272
261
58
113
103
6
290
360
51
257
203
253
115
134
167
233
26
280
251
4
344
39
350
285
36
106
132
24
270
27
160
310
183
97
236
263
98
325
80
35
356
102
44
275
345
91
322
341
191
327
329
286
241
235
205
283
31
93
63
220
271
81
71
166
55
154
258
334
64
120
119
219
169
94
14
161
312
111
57
25
121
259
60
268
278
338
175
229
195
320
182
319
300
250
162
279
21
75
123
347
156
248
164
262
328
309
199
237
131
284
33
218
343
7
306
213
12
304
70
83
168
179
242
145
354
9
301
68
118
107
303
335
141
61
209
358
165
18
19
207
314
22
122
85
324
298
88
212
124
296
5
56
153
282
74
200
294
170
20
226
45
204
287
177
315
136
15
357
228
163
308
339
89
305
139
10
266
189
53
249
342
133
317
193
188
172
211
77
291
52
29
197
48
252
186
11
299
276
137
152
176
243
178
82
13
297
143
17
225
125
138
201
216
73
40
108
34
129
202
30
190
79
67
221
181
158
198
340
353
144
72
159
112
246
90
173
223
239
293
47
65
355
274
196
32
330
28
265
86
332
313
87
43
316
184
96
49
8
42
247
174
224
16
37
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.27
11 0.27
12 0.27
14 0.28
15 0.28
16 0.28
17 0.08
19 -0.15
2 -0.19
20 0.08
21 0.31
22 -0.15
23 0.41
24 0.1
25 0.47
26 0.28
27 -0.15
28 -0.15
29 0.18
3 -0.56
30 -0.15
31 0.19
4 -0.36
46 0.15
47 0.15
48 0.4
49 0.15
5 -0.36
50 0.15
51 0.15
55 0.15
6 -0.81
7 -0.6
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
3 7 9 23 cation
3 8 9 25 cation
6 17 18 19 20 21 22 rings
6 24 27 28 29 30 31 rings
6 3 6 11 12 14 15 rings
6 8 9 18 21 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001E2EF00000001

> <PUBCHEM_MMFF94_ENERGY>
107.6811

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.999

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16243749605734916810
10439779 11 17838322335664593000
10670039 82 18192451696772769358
10688039 33 18187650154672918988
11513181 2 17988656227893438245
13122387 1 16753810863652328332
13140716 1 18265051504393201938
13402501 40 18335695035808385589
1361 2 18267295620525802975
13690498 29 17694243074537241503
14114211 80 18051152550457819900
14117953 113 18413384324034786838
14289585 56 18341325591851910943
14725015 67 18262503815290997688
14784336 7 17700687639564382401
15003188 8 18051397758968228896
15439362 3 18194396921399151401
15483637 11 18121781617083273973
19930381 70 18411131459443738743
20739085 24 18336560390225050865
20764821 26 18338221700644217236
21344244 246 18123456440244663151
21641784 216 18116736040159514220
21860390 5 18272097135979824806
22113638 7 18266455597520145244
24771293 8 18131626799396952058
25265897 201 17554080957211701982
3380486 145 18050025297810658048
4573279 73 17694776725178577463
469060 322 18265346026952595761
474 4 18342457079848970803
550186 83 17678998608116905104

> <PUBCHEM_SHAPE_MULTIPOLES>
595.03
10.99
6.39
1.35
8.34
4.1
-0.08
-3.52
-3.09
-4
2.39
1.38
0.76
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1270.692

> <PUBCHEM_SHAPE_VOLUME>
331.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
