8914
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.6961   -1.4964   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.0491   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.6766    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.6357   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    0.6919    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    0.0209   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.5811    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.3195   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.2881   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -1.3891    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.2022   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    1.7972   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    2.5592    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    2.0451   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.0969    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    1.5105    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.1792    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.4384    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.8793   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    0.7297   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.2446    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -1.1615    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.5783    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -0.6859   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.3664   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    0.1775    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -1.7175    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -2.2656    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -1.0130    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -1.8937   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
8914

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
30 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000022D200000105

>  <PUBCHEM_MMFF94_ENERGY>
3.1424

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18342740736431417975
12932764 1 17631728408589238181
14123255 352 10231750072369827874
14251710 61 18334863865516672251
14252887 29 18343295994266931688
14390081 3 11527679608767556873
15775835 57 8718823184708665365
177051 138 18340483482446869807
17834069 15 15625949689937216849
18342897 55 12973602235728978825
19766037 51 18261118486532687451
19782 4 10015584965330784515
20281407 28 18187361017416471601
20339313 130 18413109489088318192
20645477 70 18339346574417483271
20711983 138 18341043039091245393
20711985 344 18119231879588124709
20724930 31 18410291419685681002
20871998 22 18341888572160070736
20871999 31 16805599274860580223
21293036 1 17167864170734911532
23382010 3 15575008298542043264
305870 269 11815906642854860213
449060 23 18334293171478356939
528716 315 16588029004592965803
548570 60 9007055751320546150
94968 8 18334011713518219138

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.88
1.51
1.09
1.93
0.01
0.11
3.91
-0.66
-0.38
0.03
-0.16
0.05
0.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.538

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
