67148
 OpenBabel05082101303D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.6231   -0.8090   -0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -2.9039    0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -1.2732   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668   -1.4963   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -0.9938    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.3096   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -0.9202    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -0.5057    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.9601   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    0.0215    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.6878    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691    0.5926    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.0583   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    1.8744    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    1.3366    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -0.4127    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    2.2173   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    0.4682   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    1.7831   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -2.1844   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.4947   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.3937   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.6776   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.8200    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.0804    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -0.3940    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -1.6492    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -1.4998    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    1.1634   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    0.4496    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    3.0579   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.6881    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -1.4352    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381    2.7298    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    3.2413   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453    0.1301   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    2.4689   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  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 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67148

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.14
5 0.28
6 -0.14
7 0.2
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 10 15 16 17 18 19 rings
6 6 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0001064C000000C0

>  <PUBCHEM_MMFF94_ENERGY>
55.9005

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18341613749855670963
11089746 13 18334570231302826222
11128504 68 14764344946677343864
11370993 70 18411139125554056686
11552529 35 12975045933267499345
12403259 415 18339376188006115575
12596602 18 16515691094940364240
12633257 1 17822285825471633348
12760667 363 11314299564275657321
13103583 49 12685380600189272557
13402501 40 18411415107294684056
13551218 46 8502364538916429673
13914758 101 13984653764480221615
14123255 352 18412825811088575960
14178342 30 17750242554902276402
14251758 9 16081078247568324470
14251764 38 18411705352552460632
14951699 99 17968382359455623156
14957384 54 18187638115842665272
15188451 53 16516534459361636907
15375358 24 18413111658099173486
15463212 79 18341040874818898135
15537594 2 12751238095481920373
19489759 90 17822009813714116593
20157964 124 18343300336389385503
20645477 56 18411149047108267835
20645477 70 17131565955245486278
20715895 44 18410854317677943416
212916 134 17530967973171252731
21315764 268 18260260850061970997
21713013 43 10663832857871365170
23227448 37 18341894146937742559
235170 7 14404911249657040008
23559900 14 18199475376602901166
2838139 119 18411410683757547973
2916195 48 18410853257221408585
341906 21 18114189643748019708
351380 180 18409449167613433341
4371632 12 14977117089729641202
465052 167 11674879974731014904
5104073 3 18042693806379971747
6328613 192 18114758100772888908
633830 44 17344934939484616931
67856867 119 18117833301282909987
7237137 82 16844998139321965895
88748 71 8934185635923624144
9981440 41 18041001705240423531

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
13.63
2.49
1.08
0.57
0.01
-0.02
7.16
0.58
-0.32
-0.06
0.25
-0.17
1.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
795.172

>  <PUBCHEM_SHAPE_VOLUME>
213.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
