9017
 OpenBabel05082101303D

 36 35  0  0  1  0  0  0  0  0999 V2000
    3.1906    0.3470    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1109   -1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -0.5938    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9310   -0.6647    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.1373    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.1165   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -1.3633   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.0228    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.2733   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    0.3129    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    0.1095    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    1.2683    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    0.7851   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    2.2382   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.4639   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.1345    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -1.7110    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1861    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.5714    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    0.9365   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.6514   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -2.3056   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.7751   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.6353   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -1.6620    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -1.3498    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -0.9528   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.6075   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    1.0541    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -0.2761    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    0.7787    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    1.6783    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    2.1329    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    2.8427   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    2.4606    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    2.4829   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9017

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.66
14 0.06
2 -0.57
27 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00002339000000A8

>  <PUBCHEM_MMFF94_ENERGY>
25.9205

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18334011696522823456
10366900 7 17168150013656549601
10498660 4 17489306326812837745
11031198 65 17489585649625719791
11615757 297 18333729113470943529
12616999 72 17775568628326291215
13237642 15 17022624195544381809
13533116 47 17749105544336389291
14123260 362 18202007637838284097
14252887 29 14201398266094938404
14289901 80 16877659063215164157
14415576 193 18060704969982624142
15375358 24 15502370115520871187
15880784 105 17748547035305247099
17834072 14 14634869747583310727
17834072 33 18335978753433076071
18186145 218 18409443695935757790
1986462 14 15913323611519740703
20233049 118 17704064093095366296
20279233 1 15502378898665623115
20645477 56 15984806173666318243
20742870 56 13901910011761096318
21501925 9 14345798244878348151
21503847 285 18410017619678618644
21652331 79 18409446994777148229
22646028 1 8142083169827253635
22854114 59 17168143438325168427
23048698 100 18260544494429273539
23402655 69 14117514367621976162
23532345 42 14418131807676308894
23590187 302 15195570086849399071
251288 83 13695589970660761124
3060560 45 14907896059281093772
32948 21 15913338957031804785
4047638 21 18410294726610051790
449060 62 18187645833978062892
474 4 18261395614770769380
4990 188 14333407856992630949
522135 26 14189574130729145271
5374978 207 14996286911893296463
5902787 121 13190352270221824351
59391676 29 8646500621359236728
633830 44 18409729607677079942
9882013 296 16226050011083895061

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.51
1.54
1.32
8.66
0.64
-0.02
2.92
-0.73
-1.43
-0.04
-0.48
-0.25
-0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.778

>  <PUBCHEM_SHAPE_VOLUME>
172.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
