134601
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    0.0623   -2.0816   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.1954   -1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -1.3256    1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929    1.8192    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -0.1173    0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.6764   -0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.8270   -1.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    0.2267   -0.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6681    1.2829    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    0.6148   -0.3753 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1282    0.9300    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.0874   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -1.1328    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -0.2294    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.4066    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.1370   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    1.0810    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.1887   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    0.4687    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    0.2833   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -3.3956    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.0854   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    2.2388   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    1.4532    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    1.6121    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.5896    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -1.2053   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -0.4045    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492    2.0298    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -0.2324   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    1.3639   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -0.0661   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    1.4490    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -0.8049   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    0.0309   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -3.7753    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -4.0519   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -3.3835    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1666    2.2593    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  6  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  1  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
134601

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.33
11 -0.14
12 0.57
13 0.66
14 0.06
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.57
20 -0.15
21 0.28
25 0.37
29 0.15
3 -0.57
30 0.15
31 0.36
32 0.36
33 0.15
34 0.15
35 0.15
39 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 19 anion
6 11 15 16 17 18 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00020DC900000131

>  <PUBCHEM_MMFF94_ENERGY>
65.0539

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18408042913821988889
10493431 412 18410854386771622059
10613725 11 15052017853275015897
10906281 52 18200601423034380512
11036077 3 18410295813010301094
11646440 116 18343589554955124521
11796584 16 15052014580642104804
12236239 1 17561084700557525721
12403259 118 17023173920771591180
12516196 113 9079114453443809322
12592029 89 17894911815296676746
12633257 1 16950571012321952297
12644460 14 18261954037865434907
12916748 109 18412547604624383472
13533116 47 18059577945675597254
13544592 145 18342462547842972478
13544653 18 11097849670845529590
13583140 156 16009570473689380471
14341114 328 16950286217145513833
14790565 3 18410018744675772148
15048467 5 15985386702815484408
15183329 4 12823302282241795795
18186145 218 18341603845903588652
18222031 100 9367348141490027476
19141452 34 17917427670097220564
19784866 170 18261114045847733285
200 152 16056602084274237588
20832881 197 18130509648211630648
21781051 124 17896341202051788970
22079108 93 18412263969183787611
22224240 67 18335984246654056355
22956985 138 17170664489613170298
23402539 116 17418089931630681557
23536379 177 16486977292903889709
23559900 14 12607106427342346403
2916195 48 18059286668881910360
293599 30 18342459244110976510
29717793 49 14549028684686567660
300161 21 16200428083237878148
3004659 81 14333140641613733916
3009799 131 10663821858212219387
347723 3 17704075079642905370
38695281 34 17917432003635222655
4325135 7 16298387963523120209
4340502 62 18409735057811463919
465052 167 16225769627271620216
5104073 3 18266165322651434856
5385378 56 18336834082626082315
59755656 215 18341621373622756918
59755656 520 18412260661811550239
633830 44 18201148936115334220
7495541 125 15719396165486121076

>  <PUBCHEM_SHAPE_MULTIPOLES>
392.86
13.73
2.04
1.12
7.55
2.04
-0.19
-6.27
1.51
0.08
0.5
-0.16
-0.05
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
808.601

>  <PUBCHEM_SHAPE_VOLUME>
222.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
