519158
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
    3.1173    0.9133    1.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    1.4999    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    2.0517   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    0.4835   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    0.9390   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -0.1171    0.5104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3925    0.2153    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.1440   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -0.8889   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -2.3591   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -1.5936    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.0734    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    2.3450    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    2.5543   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    2.8076    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.9812   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.3352   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.2309   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.3975   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -0.5996    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.2589    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    0.9420    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -0.6566   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -1.4877    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -1.6320   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -0.4603   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -2.0920   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -3.1003   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -2.8308    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -2.0684    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.8861    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096   -2.3695    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    0.4993    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  1  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519158

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
33 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
3 2 3 4 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0007EBF60000004F

>  <PUBCHEM_MMFF94_ENERGY>
4.5264

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.46

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408042909611255135
11127187 94 17967809397753371957
12932764 1 17387130858479374092
14251705 54 18410296908342993247
14251710 61 18410581647389399239
14252887 29 18410015480726649395
18186145 218 8070034384524604815
19107657 162 18409444769651292247
19766037 51 18263103079135234855
20201158 50 18408037429190858899
20281407 28 18409169904782347885
20645477 70 18118113900201992415
20671657 53 16877657993794805061
20724930 14 18342179994012111215
20871998 22 18408889555150281357
21665056 4 17398389732856313101
449060 23 18186804660290590625

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.76
2.33
0.99
2.49
0.42
0.02
4.5
1.24
-0.12
-0.28
0.03
0.02
1.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.031

>  <PUBCHEM_SHAPE_VOLUME>
143.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
