102604
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -2.8641   -0.6890    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    1.6906    0.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1708    1.2832    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.9079    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    2.0932   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    1.5972   -1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -0.5741    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    1.5988    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -1.2698    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.1270    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.9104   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -0.2880   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -2.5889    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -1.9778   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    2.7447    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    1.3417    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.2791    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.0073    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.3635    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    3.1484    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    2.0462   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.7372   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    2.3896   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.6462   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -0.6742   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -1.0497    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    1.7534    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    2.1784   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -1.2611    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.3304   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.3241   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -0.1476   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -2.4535   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -3.6675    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.2421    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -2.9825   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -1.2735   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -1.8233   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  1  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102604

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 -0.28
12 0.06
13 0.14
14 0.14
29 0.15
7 0.14
8 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
3 11 13 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000190CC00000137

>  <PUBCHEM_MMFF94_ENERGY>
28.9038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18336000725836811921
11987891 36 18408322181100918545
12054548 360 17481153301911224206
12382932 28 18126561219719211113
12524768 44 17694498144286065205
12696612 119 18336550399946049047
14251711 518 17908698436978783879
14251717 144 18411130360227542479
14251745 187 18055079761648572134
14817 1 14998215390457951918
15775835 57 18131626811585430297
15881359 60 17828439778771585660
16945 1 18336256920831177880
17990270 104 18197213633522434147
19930374 2 17611157409237268032
20201158 50 18264482889092398385
21160774 45 18119527893081470517
22802520 49 17984445167442470862
2748010 2 18122340177479248930
2803657 2 17838023233720008910
2897 32 18338230470861576416
44154327 71 18191037891884842505
66348 1 18051971716758773059

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.25
2.9
1.25
1.34
0.76
-0.49
-0.71
0.44
-0.29
-0.16
-0.06
0.17
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
526.834

>  <PUBCHEM_SHAPE_VOLUME>
176.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
