5352975
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -0.1896    1.2339   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    2.8835   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.5088    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.4779   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -1.9438    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    0.9435   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -2.7672    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.8258   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    1.9404    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.0653    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.2296    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.3078    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717   -1.6009   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -2.0566   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.0374    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -0.0086    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -0.9785   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -1.0240   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -2.4221    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -1.9200    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    1.4153   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.9279   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -3.0134   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -2.2493   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -3.7177    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    2.8884    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    2.1935   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.8269    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    1.5989    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -1.1442    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    0.6024   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -1.4715   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.3813    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -2.9919   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -2.2318   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -1.3097   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  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  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  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>
5352975

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.14
2 -0.57
30 0.15
31 0.15
6 0.06
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 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>
0051AE0F000000CA

>  <PUBCHEM_MMFF94_ENERGY>
6.4319

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
12633257 1 15913318117866977907
12715332 25 18045781178938501469
12841375 7 18263365794011223350
13083527 12 18267283499737872600
15415430 10 18336261254648735146
15757776 16 18266466588215219020
15852999 172 17389663304056102744
17834072 14 18187908586997157928
20291156 8 18409730625415848378
20621476 51 18048863105383002898
20645477 70 18040999600268429059
20671657 53 18334574642197010655
20724930 33 18118687613037339930
23532345 88 18260546770561551949
257057 1 18335980870240192168
58143232 49 18410290272861101010
6338986 31 18409728447972677529
85463 6 18130493167847583679

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.83
3.2
1.39
1.7
0.12
0.08
-6.59
0.07
-1.41
0.28
0.28
-0.17
-1.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.14

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
