522458
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.1418    0.7732   -0.5977 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -0.6840   -0.3105 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    0.8531   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.2111    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -0.0282    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -0.6031    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -1.0374   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    0.3020   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522    0.2134    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.1151   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    1.7953    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    0.9355    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.0388    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.9536   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -0.2880    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -1.2772   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.2265    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -1.4036    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.8292   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -1.8462   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    0.9141   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443    0.9683    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    0.8262   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073   -0.4494    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    0.8765    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522458

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
5 0.23
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0007F8DA000000CB

>  <PUBCHEM_MMFF94_ENERGY>
2.1329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14908184165887665109
114248 4 7997967972897732037
12714333 28 12751240285920333651
14123238 8 8862942775431935339
14251718 22 7925623397951395337
15501527 24 8718820990238846611
17834072 33 12252192887052951123
17834076 25 11959729378407486514
18342897 14 18131070441785715577
20719005 15 18334857220763999491
20724930 37 16200434658853595526
20767249 213 13542457683509811202
20828058 21 16732698337701974430
20828058 44 18409730694478015091
21119208 17 8286202751369868713
21293036 1 9295290542682339741
22485316 2 18410570712486741294
23402539 116 17203603783843787541
42 15 18411700984606916342
42788 4 18273495676120670889

>  <PUBCHEM_SHAPE_MULTIPOLES>
192.91
11.47
1.02
0.75
3.67
0.05
-0.02
1.48
2.02
-0.49
-0.08
-0.08
-0.03
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.09

>  <PUBCHEM_SHAPE_VOLUME>
134.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
