108237
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
    1.3771    0.8155   -0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -1.2336   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    0.7295   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.4828    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    0.2680   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.6581    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.9495   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.8855    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -0.1130    0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3401    0.6360    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -1.9913   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    1.3901   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -0.1297   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.9109    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    2.3774    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    1.1435   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.2436   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    2.5786   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.5714    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -0.1336    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -0.9833    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.5157    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -2.5995    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -2.3900   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -1.6493    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    1.2144    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -0.0738    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    1.3160    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -2.4347   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -2.8021   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -1.3772   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  1  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108237

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.28
2 -0.56
7 0.28
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 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>
0001A6CD000000F9

>  <PUBCHEM_MMFF94_ENERGY>
21.4753

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.364

>  <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18339635741406281857
14251711 518 16320905205614347058
14390081 3 10231756686761466097
17990270 104 18335424624735689335
18342897 137 18333446539293763583
19766037 51 18197241194349029302
20201158 50 18408880746098562675
20645477 70 18118682356314134015
20651381 6 18410294692134249397
20711978 78 18340487884461365805
20711983 138 18267305339635704779
20711985 344 17901661575140126701
21061003 4 18201432631484966712
22721475 48 18409456855726283935
232386 152 17530951484691368866
23552423 10 17459753816389744453
2748010 2 18337948965978356965
59345606 1 18131354068208829686
66348 1 18048031870312650259
81228 2 18122052113960195149

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.44
2.18
1.15
1.51
0.51
0.14
1.3
0.76
-0.43
-0.34
-0.34
0.09
0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
385.915

>  <PUBCHEM_SHAPE_VOLUME>
138.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
