3018210
 OpenBabel05082101313D

 44 43  0  0  1  0  0  0  0  0999 V2000
   -2.7387   -0.5093    0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    1.6460    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -1.7766   -0.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3298   -0.3864    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -2.5336    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    0.3216    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.6426   -1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -1.9105    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -0.5325    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    0.5294    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.0801   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    2.5252    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    1.8524    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    0.5242   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -0.8593    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    2.6717   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -2.4024    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    0.2680    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.4749    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.6280    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -3.5580    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.4074   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -2.5868   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.8634   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.4058   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -2.5401    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -1.9108   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.4124    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    0.2614   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    1.0322    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    2.2274    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    3.4967    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328   -1.0584    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -1.8247   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622   -0.4364   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    2.8006   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.8046   -1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    3.5418   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    2.1425    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    2.6303    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    1.8253    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -0.4700   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    0.8952   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.1752   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  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 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018210

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
246
157
173
337
273
108
259
129
135
280
125
99
185
217
326
96
347
32
342
315
328
41
186
335
222
210
373
156
220
349
268
279
66
122
45
365
333
131
257
351
75
300
94
184
196
372
87
374
193
141
244
169
323
221
74
360
252
183
331
263
207
162
287
22
204
283
242
103
281
88
55
223
258
120
304
238
82
124
227
298
314
27
228
145
262
71
14
144
327
353
201
285
91
297
255
140
111
28
172
251
309
192
121
307
39
54
166
215
213
240
209
16
137
212
23
34
330
146
40
291
332
229
371
161
275
203
61
197
89
11
105
290
9
232
247
241
274
133
208
233
95
177
155
62
8
368
230
334
180
15
189
190
236
72
90
260
194
118
284
295
159
234
20
123
256
261
35
188
26
50
170
248
339
78
130
142
132
153
106
224
19
243
25
219
164
301
83
3
4
199
329
324
345
154
38
104
266
340
321
136
216
138
92
64
271
308
358
200
68
362
98
305
49
100
179
310
176
356
282
367
21
31
58
77
47
269
76
165
267
158
46
312
43
218
319
311
151
18
206
13
102
245
113
17
109
167
375
205
67
364
317
114
116
48
181
163
214
343
303
231
148
226
29
80
12
53
320
296
93
202
60
160
127
264
126
30
143
6
36
79
33
336
86
250
147
10
168
7
278
182
211
152
81
348
119
139
306
59
316
276
352
51
363
85
198
361
354
288
107
187
195
289
294
322
370
286
150
70
344
42
56
292
366
313
65
237
174
265
112
253
97
302
84
5
318
44
325
52
171
73
115
299
350
239
249
175
359
128
117
254
355
24
272
191
225
369
134
270
63
293
69
101
57
178
110
277
346
149
235
357
338
2
37
341

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 -0.28
11 0.28
12 0.28
13 0.14
14 0.14
2 -0.56
28 0.15
6 0.56
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 10 13 14 hydrophobe
5 3 4 5 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
002E0DE20000009D

>  <PUBCHEM_MMFF94_ENERGY>
31.6124

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.454

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18114177557863529611
10498660 4 18336551632992040228
12403259 226 18193271897501684634
12633257 1 17905327325389759945
14170010 4 18408882971730288077
14787075 74 18114746052804385563
15375462 6 18336827485466520994
15775835 57 18343302578604770458
17802600 8 18338510846822499146
17834072 14 17895471436861381765
18785283 64 17753062871437160349
21501502 16 18194685856300765785
21524375 3 18411982442973898762
23557571 272 18265902354498807119
23559900 14 18049429358250300507
25610 137 18410011009855611019
3286 77 17969498200264195514
350125 39 18337670798511553458
3524813 1 18343860043927549392
44154327 71 18335143154275700068
449060 62 18412829074952491219
537710 114 18408325514138127237

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.37
2.99
1.11
4.69
0.82
0.4
0
-0.6
-0.72
0.28
-0.44
0.1
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.03

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
