5352435
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.9530   -0.7644   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.5745   -0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.1259    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    0.1881    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -0.9716    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    0.1036    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.8885    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -2.1504   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    0.3144   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.4781   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    1.3310   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -0.8173   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.6889   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895    1.6405    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -1.5518    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -1.8607    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.0188    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.8652    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.9350    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.8540    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    0.3283   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -1.9622   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -2.4402   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -3.0047    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    2.2543   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.6121   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    0.7796   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -1.5188   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -1.2910    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -0.6444   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -0.6906   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181    0.2003   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -1.5715   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    0.7358    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080    2.4643    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    1.8902    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352435

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.28
11 0.14
12 0.14
13 0.28
14 0.28
19 0.15
2 -0.56
20 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 0.7

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 10 11 12 hydrophobe
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051ABF300000075

>  <PUBCHEM_MMFF94_ENERGY>
32.1254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18058443214582952918
11137873 295 14548743876166167817
12186901 62 17775289348468193933
12382932 28 10809340022887760113
12633257 1 11746925516932305716
13380535 21 17987239937238000587
13549 16 18270971150484702974
13675066 3 12031796880824423983
13705890 14 16559029398421850304
14993402 34 18187359960696209447
15775835 57 18260269633401797412
17357990 137 18113607989670979800
17834072 14 14476961130371001906
18175812 5 13695582235292844378
18186145 218 17346885545888819906
19107657 9 18335989696276692072
1986462 14 17918273138767721429
20361792 2 13973696043775573106
20528008 55 14056990616363086867
20653085 51 18187378644268112184
20671657 1 17842555146056494739
20671657 53 16558761109184700968
20711983 171 18413114939517653676
21501502 16 18269830913824350907
21524375 3 18113894987822821130
22959321 60 14779268639286203316
22959321 94 9943535127934961591
231179 274 16588015810521978454
23402539 116 18202561744586145268
23526113 38 16917072213186402522
23557571 272 17838327845996597450
23598291 2 18045489829362082803
3286 77 18059847368425189340
3323516 105 16988851583110536959
4990 188 17203324533306636967
5902787 121 8934707916319490583
633830 44 17968389961003761412
81228 2 17838881986735360899
9882013 296 13118297987387566320

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.44
1.78
1.45
0.59
0.18
0.14
-1.66
-2.84
0.51
-0.09
-0.61
-0.21
-1.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.212

>  <PUBCHEM_SHAPE_VOLUME>
172.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
