251529
 OpenBabel05082101313D

 44 44  0  0  1  0  0  0  0  0999 V2000
   -0.0786    0.4663   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.0352    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.1165    0.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4302    0.7177    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    0.3137    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    0.7761    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -1.3962    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.8894    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -0.0046   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9747    0.2173   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.9622   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.2464   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.5173   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -1.2867   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1831    0.8532   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.4701   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.8381   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    1.0584   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -1.2497   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -0.3013    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    1.8131   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    0.4243   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    0.7136    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.7709    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    1.8480    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.6579    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    0.3501    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -1.8322    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    1.9772    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.9301   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    1.0621   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -1.9020   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -3.3156   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355   -1.6785   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.7468   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -1.6259    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0902    0.5618   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802    0.5430   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190    1.9461   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791    2.5314   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -1.6246   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    1.7967    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509   -2.3083   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445   -0.6218    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
251529

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.28
11 0.2
12 -0.3
13 -0.14
14 0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
28 0.15
29 0.15
3 0.42
32 0.15
33 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.14
7 -0.29
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
3 10 14 15 hydrophobe
6 13 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0003D68900000072

>  <PUBCHEM_MMFF94_ENERGY>
58.9701

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16774088375467901770
11089746 13 18040716978171518233
11315181 36 18060701702567663657
12166972 35 18411985779641592680
12236239 1 18272371953445768673
13533116 47 17917433073656948662
13899415 154 10881691177935446023
13968360 50 18339920425114654335
14123256 10 18272368672892549389
14251752 14 18342453746964541335
14251764 18 18334293184964548088
14251764 46 18202282494338930614
15183329 4 18410294687728434309
15849732 13 18259985985303277015
187816 3 17846782901366997097
19141452 34 18334859446021529566
19489759 90 16660646254618919997
200 152 17989489610467867825
20157964 124 18410295796172920638
20645477 70 18339646642698281030
21150785 3 17775281686067079373
21304253 13 12107790709331572503
21521721 280 18059579130832993443
220451 1 11746940897041789944
22950370 63 8286192829842642097
23035841 295 11312057642844821397
23402539 116 18343864411766682549
23536379 177 18411419496956371769
23559900 14 18059006301916942032
2838139 119 17603584136702304573
300161 21 18412826923922780120
3004659 81 18410295800853074626
3009799 131 18259984868765098045
3014965 18 17530959134244706130
335352 9 18409452471514292886
34797466 226 15195287560312894704
3545911 37 18341618122833627948
4073 2 17822579420888361930
4325135 7 18131350804365851253
4340502 62 15339120122075689012
474229 33 18272090491834228871
5104073 3 18335703905717277128
5385378 56 15141234374585010593
59682541 35 10879697781225078662
59755656 215 17313101912869599283
59755656 520 16515681169798373323
7495541 125 17346595304799657025

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
17.54
1.6
0.98
8.39
0.63
0.29
-2.46
-4.2
-0.19
-0.11
0.59
-0.17
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
811.021

>  <PUBCHEM_SHAPE_VOLUME>
231.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
