104150
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.1963   -0.2618    0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.7253   -0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    2.0070   -0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.0031   -0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    1.0816   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    1.6332    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    0.4104    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    0.5730    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    0.4497   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -1.3454   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -0.0419   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    0.8586   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -2.3662    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.0361    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769   -1.2399    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.8905   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.7204   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.4630    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    2.0432    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    1.3989    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.2539    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -0.2068    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.0320    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.5108   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    1.1687   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    0.6448   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -0.9679    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -0.2488   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -3.3702    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.2574    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -2.2827   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    0.8534    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    0.1032    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -2.1479    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -1.3999   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3882   -1.1096    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104150

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
365
190
316
154
111
256
184
7
288
170
10
322
79
319
355
309
17
234
4
128
156
11
215
65
340
85
181
333
221
21
120
279
22
318
125
187
177
6
317
44
249
274
43
141
188
51
346
336
57
352
198
360
180
195
2
9
80
36
210
109
211
357
245
157
199
232
64
260
339
150
293
61
326
254
194
272
312
219
78
299
218
92
89
242
369
72
303
19
269
285
8
315
131
270
73
38
166
13
264
367
202
237
29
228
349
143
280
152
262
149
3
278
90
227
12
323
32
239
298
107
207
351
214
320
121
282
56
5
67
347
364
350
331
66
191
302
223
337
75
220
321
313
343
69
52
42
16
58
203
294
62
201
182
18
123
335
304
225
345
15
40
63
130
164
334
197
14
100
290
358
136
301
361
91
212
200
252
20
47
37
77
134
135
314
153
342
110
353
338
368
76
196
235
306
366
84
217
185
148
49
222
273
24
144
93
311
175
158
231
115
328
204
229
74
295
23
27
108
271
268
118
103
286
172
31
310
60
98
208
88
59
226
240
165
68
241
179
281
176
53
209
45
224
96
167
173
265
132
139
233
160
297
266
186
307
162
305
95
348
363
300
257
105
244
82
26
50
161
356
39
289
359
33
138
206
99
87
101
46
284
133
362
163
25
332
325
34
248
112
251
275
147
146
255
122
327
114
140
48
236
243
145
267
129
97
330
116
291
308
259
124
292
28
104
41
341
54
151
113
189
155
168
216
276
213
354
183
329
119
238
324
253
117
205
169
86
106
94
71
344
70
81
178
296
171
174
83
258
250
127
142
193
283
102
246
30
277
35
192
287
230
55
137
247
126
261
263
159

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.57
12 0.66
13 0.06
14 0.28
2 -0.57
3 -0.57
4 -0.66
5 0.3
7 0.3
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000196D6000000BE

>  <PUBCHEM_MMFF94_ENERGY>
22.6537

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18411698798890646730
12507560 40 18341332185022192421
12932764 1 17489574659020661101
14252887 29 17917723387111579495
14993402 34 11241967058166492288
15048467 5 13110964253625801272
15219456 202 18338232665742904029
17834072 33 17917989508055038463
18186145 218 17846494846653583932
20279233 1 17967818245433526187
20645477 56 10663819672527429393
20645477 70 18128806461534281319
20711985 327 16587745330382282933
21637258 2 15575260001501602776
22485316 2 18413108364608246223
23402539 116 17895185632504875837
23557571 272 17458337512322034845
2871803 45 18261110764619573063
4047638 21 16773798134352189368
42630746 31 18342177773450624574
465052 167 17821728355811871330
474229 33 18336546117869189603
5104073 3 18339641118710611681
58051976 378 18411418427604467303
581208 293 18335143115626139119
6333272 397 18336826489334645816
7364860 26 18128252294652037630
81228 2 17615947234170162930

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.1
9.98
1.97
0.84
7.39
0.66
0.04
0.31
1.98
-0.27
-0.06
-0.27
-0.07
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.456

>  <PUBCHEM_SHAPE_VOLUME>
178.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
