12391
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.1792   -1.2430   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -1.7451    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -2.2324    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -0.7399   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.7648   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -1.2024    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -0.4302    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -0.2255   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570   -0.0477    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.1722    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573    1.3227    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    2.1266   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    1.6957    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117    1.5580    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    1.7558   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -1.0868   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -0.2714    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.9167    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -2.7073   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -3.2002   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -2.4029    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.5476   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.2088    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -1.6960   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -2.5448    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -2.1564   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.4068    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.4795    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    0.3700    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.6953   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -0.1293   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -0.0568   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -0.8143    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    1.6272    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    1.0862    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    2.0920    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    1.3270    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371    2.3271   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7136    3.0839    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231    2.6754    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909    0.9741    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3016    1.2430    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731    2.3227   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    0.7078   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.7623   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    2.3933   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667    2.1732   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  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 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12391

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000306700000033

>  <PUBCHEM_MMFF94_ENERGY>
-1.6294

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187369822653232273
100836 57 18336828701691222054
10378564 45 17988652891737752366
10753850 27 9871750187063561988
117890 112 18409446994592070642
13167372 99 18409726253740027736
13955234 65 17970342607803839091
14123256 34 8358261470858260760
14251751 18 8430320138447939618
14251764 18 18186519934271641341
15188451 53 11746936490710980839
15501527 16 18411982451632021931
15519825 34 16443924876659298057
15778101 99 18410576209966064206
1768 4 18342465854910041361
190975 80 8502372205633071782
19427546 20 18272363231296216519
20058555 10 18338514145358181357
20281389 69 18260828151265123063
20374829 77 10159712295537733394
20526848 3 18410013238532317308
20621476 21 12606532525839785469
20621476 66 18335704974731856756
21585482 111 18189616051373173693
21637258 2 11743847949948583658
23402655 69 18202558479862686046
270888 7 18411134740434710474
2838139 119 18271800289620862758
2916195 48 18334295336680106915
316301 35 8646473116430539860
351380 3 9295293837186103712
465052 167 7925625626717753378
5718773 13 9295286136262568001
59682541 35 18261405434463506225
59682541 52 17131844131861068742
7062679 13 9727640500977975134
7062679 6 18409449210853224228
77188 2 17474387976680044646

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
20.73
2.68
0.78
1.95
0.1
0.07
20.67
0.78
-0.15
0.07
-0.73
0.19
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.831

>  <PUBCHEM_SHAPE_VOLUME>
201.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
