71306906
 OpenBabel05082101323D

 45 46  0  0  1  0  0  0  0  0999 V2000
    1.0929   -0.2239   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -1.5163   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -1.6638    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.2359    2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.4774    0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    0.0631    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    2.2839    0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.1792    2.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    1.2072   -1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145   -1.0680   -1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    3.2111   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.9938    0.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7742   -0.2492    1.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0973   -1.3380   -0.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5312   -0.0698    0.3076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5780   -1.4041   -0.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8894    1.1650   -0.3283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6819    0.9349    1.0054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3765    0.9761   -0.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5319    0.6459   -0.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4013   -2.1657    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787   -0.8601   -0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7409    2.1279   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -0.2655   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -0.9348    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -1.3502   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -0.1352    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -2.2421   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    1.3660   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    1.8431    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.9335    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    1.1076   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -2.9325   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -2.6681    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -1.3136    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    2.4507   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    1.8353   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.7144    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -3.2674   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.1112   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    2.1287    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    1.9716    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.1691   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -1.9312   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    3.9281   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 18  1  0  0  0  0
  8 42  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  6  0  0  0
 13 18  1  0  0  0  0
 13 25  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  6  0  0  0
 15 17  1  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  6  0  0  0
 17 19  1  0  0  0  0
 17 29  1  6  0  0  0
 18 20  1  0  0  0  0
 18 30  1  6  0  0  0
 19 23  1  0  0  0  0
 19 31  1  1  0  0  0
 20 22  1  0  0  0  0
 20 32  1  1  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  1  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71306906

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 14 15 16 17 19 rings
6 2 12 13 18 20 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <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>
04400E9A000000D2

>  <PUBCHEM_MMFF94_ENERGY>
78.1876

>  <PUBCHEM_FEATURE_SELFOVERLAP>
106.704

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060420188245332755
104564 63 17828494565558945270
11370993 70 18268701882727723730
11578080 2 17842805907453592353
11640471 11 17916607344239051473
12011746 2 18408323289877558342
12077114 3 17603581958652335333
12596599 1 18130795495027348415
12633257 1 18341892957543233104
128620 24 15841555197039125439
13134695 92 18186804647526969310
13140716 1 18337119985729756370
13583140 156 17458625661382654363
14251739 40 18342172254602382598
14713325 29 15293853473537153980
14790565 3 17974014148460911308
16945 1 18120669177555944622
17349148 13 18343299292543553298
17357779 13 18114741542924791940
17492 89 18272373091597402230
17980427 23 17917997187171909056
18186145 218 18340776948455624566
18219364 16 17894917342961842771
192875 21 18270115845948924597
200 152 18131064965697177503
23184049 59 18337404729086583544
23402539 116 18341044146939522174
23419403 2 17628033941839604704
23557571 272 16056607542724230555
23559900 14 18196926884653250064
3286 77 17632002101032052018
474 4 18410298024923506202
9981440 41 17472694110023094745

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.77
7.77
2.6
1.44
0.12
0.78
0.38
-0.54
-0.36
1.38
-0.26
-1.44
0.3
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
838.02

>  <PUBCHEM_SHAPE_VOLUME>
229.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
