146152591
  -OEChem-06142410143D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.2113    2.8238    1.3238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    2.4170   -1.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -2.4479    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    0.7736    1.8116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    0.0734    1.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.3384   -1.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -0.6450    0.9893 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.2514    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    1.1961   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -0.8905    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.6292   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -0.4664    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.6870   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.8258   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.0380    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.2641   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452   -1.8073   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -0.2660   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.0408    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.4733    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.7137    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6072   -1.6075    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481   -2.5375   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    2.1414   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    1.4497   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -1.3382   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -1.6899    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -0.3048   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    1.3450   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.0177    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243    0.3062   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.5834   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -1.6505   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -2.7759   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -0.7717   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884   -0.3427    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    1.5270    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -3.3626   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 22  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 22 23  3  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152591

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 0.3
12 0.2
13 -0.14
14 0.09
15 0.12
16 0.54
17 0.2
18 -0.15
19 -0.15
2 -0.57
20 0.18
21 0.57
22 -0.2
23 -0.18
3 -0.57
32 0.37
35 0.15
36 0.37
37 0.15
38 0.18
4 -0.21
5 -0.21
6 -0.73
7 -0.55
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 6 donor
1 7 donor
5 7 13 15 17 21 rings
6 13 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61C8F00000001

> <PUBCHEM_MMFF94_ENERGY>
46.5483

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16487252184260147266
10319926 262 17346050982045428364
11069576 57 15214119905130968938
11135926 11 14562814292719002816
11545043 162 18342732988405335672
12166972 35 18186803616392043773
12236239 1 18334581273695321349
12403259 118 14189285023590138687
12596602 18 18411138064802889792
12633257 1 16558746857813293263
13009979 54 18341619183538251332
13533116 47 18263083373772442220
13583140 156 17489017167643664397
13668630 136 17748826354029474803
13673619 4 18413387619065791838
13782708 43 18338513046199715242
14178342 30 18200043854268481085
14251764 30 18410572839234122210
14341114 176 18059852891953592104
14556957 393 15792309081176679942
14931854 50 16081080468013656410
14950920 106 17346310531235484490
15003188 33 12757693293561611858
15183329 4 12973874910191196870
15188451 53 18342737438202379479
15238133 3 12247675020024323802
15342168 16 12751250228743522773
15880784 105 18408324397552216552
17492 54 15502370136415381545
17780758 139 18272087154343783944
17870717 6 14996004354579578123
1813 80 18334862748603636077
18222031 100 17967244325674694936
193927 3 17894915134952948750
19784866 240 18113338634991790631
200 152 17312820476547743605
20028762 73 18334012796457230450
20626108 58 18189052152637466285
21033648 29 15697734631388878401
21304304 249 18411138064961717119
21315759 148 17988077782689990414
21637258 2 18260544503309358266
21756936 100 11023817375393944109
23522609 53 18046378300015798340
23559900 14 17630913545771429133
270888 7 10375872974180385118
2838139 119 8862357835805777206
2916195 48 10303806597050219174
3004659 81 17312816108755673951
3472631 163 9151173151277984498
351380 3 18113615711552997623
3737641 26 18193276291680905706
392239 28 17346603010298234747
4098825 35 11241972559840386952
474113 269 18201145664326714359
4990 188 14562800127853439613
5104073 3 17703792535087606448
559249 180 18407478856505438015
57527293 21 17059769052436525021
57724786 102 14260769755671192810
70251023 43 17894348882724006964
7970288 3 18259703410752362106
960060 61 15068612803515786506
999808 66 18201718415084047406

> <PUBCHEM_SHAPE_MULTIPOLES>
443.54
15.84
2.55
1.49
16.47
0.01
0.17
16.44
-3.69
-1.12
-0.21
0.06
-0.7
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.521

> <PUBCHEM_SHAPE_VOLUME>
250.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
