95425
 OpenBabel05082101313D

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.5203    0.4424    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    2.3905    1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.1987   -0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5508   -1.3529    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    0.2892   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.8384    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    0.9435    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -2.3457   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    1.4031   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.8051   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    1.3685    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    0.9288   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    0.7748   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -0.5788   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -2.1920    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.0375    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.5655   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.6285    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -2.7299    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -1.2101    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    1.7005   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    1.4164    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -3.1823   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -1.5782   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.1253   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.6002   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    2.3359   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -3.1169   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -2.0146   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -3.6596    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.6991    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.0115    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    1.6981   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    0.5423   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.0283   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  6  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  9  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 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
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95425

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000174C100000135

>  <PUBCHEM_MMFF94_ENERGY>
24.3571

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411973685023534967
10726558 24 18334866008251490501
12138202 97 18052819431829324932
13380535 21 18336554854418050243
13380535 76 18335131003654931651
14181834 199 17975658793794304847
14817 1 11117607478253752518
15490181 7 18196649824655058234
16945 1 18272371970857753137
18186145 218 18272370923007435449
20511035 2 18188194511670841786
20645476 183 17604715602564684162
20871998 184 17903080267594574027
21041028 32 17910409290109538481
21524375 3 18261943137523105011
22112679 90 17414162313124645169
23419403 2 17248699075771369354
23526113 38 17988368186143995888
23559900 14 18271258218089517364
25 1 18410859836947970629
2748010 2 18123472944980821217
3071541 158 17973439901882800671
3071541 250 18053952757607937247
58734987 36 17977936891798439871
7364860 26 18270386184201757817
81228 2 17401483148754932803

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.74
2.94
1.2
2.73
1.54
-0.18
-2.14
-1.92
-1.73
0.21
-0.27
-0.33
0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.183

>  <PUBCHEM_SHAPE_VOLUME>
161.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
