3168
 OpenBabel05082101303D

 50 53  0  0  1  0  0  0  0  0999 V2000
    3.5417    4.1570   -0.2382 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    2.4362   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -1.4616    2.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -1.8484   -0.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.3067   -0.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    2.1146   -0.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -1.2692   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.1319   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.4522   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -0.4950   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -2.8308   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -1.5706    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -3.3412   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -0.1042    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -2.2154    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    1.7118   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    1.0075    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.3466    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -1.1726    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    0.9398    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -1.4414    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.3104    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.2504    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.5212   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.2417    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    1.8527   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    2.5732    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.8787    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.8551   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -2.0365   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.7435   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.1312   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.8079    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -3.3584   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -3.6789   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -2.3766   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -1.8130    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -3.9146    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -4.0539   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -1.7802    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -2.6480    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088    3.0509   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -2.2639    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    1.8105    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161   -2.4052    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858   -0.4165    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.2420   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.0187    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    2.0915   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    3.3723    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3168

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
205
208
304
199
380
292
37
203
3
249
67
180
184
293
140
88
113
166
309
266
15
206
260
378
74
214
65
334
72
181
286
61
233
182
349
28
21
144
224
5
322
149
147
25
325
129
104
316
336
290
95
48
312
102
339
63
379
257
26
276
57
343
287
338
362
223
353
124
109
130
131
70
24
254
69
313
200
18
79
146
300
277
185
127
80
101
53
268
148
31
2
71
138
279
158
7
49
226
73
98
193
217
159
119
141
90
116
64
231
145
202
262
118
250
248
253
163
52
23
216
244
237
155
194
204
156
291
323
310
264
344
230
99
326
43
285
54
198
46
78
157
363
162
142
241
14
96
350
97
328
132
44
41
228
225
192
29
221
120
370
183
337
330
176
125
60
297
105
377
263
284
83
115
357
311
137
239
167
329
169
91
134
274
153
251
213
35
288
340
40
359
34
189
351
4
358
38
215
294
68
356
94
303
168
133
210
247
345
296
259
319
282
197
135
175
348
281
45
272
273
295
234
280
121
12
22
364
126
161
10
56
306
261
367
368
107
164
152
342
11
16
150
171
36
143
62
243
81
346
212
106
9
305
39
172
191
219
13
333
242
314
66
30
47
103
151
383
92
258
20
111
179
275
238
154
117
227
100
51
178
302
252
122
324
42
382
270
55
110
232
17
355
139
321
188
19
128
75
85
59
222
265
58
301
255
195
174
84
165
170
246
289
50
76
229
27
317
82
207
354
327
112
360
307
33
267
371
8
236
136
87
308
218
245
177
369
32
160
361
365
269
332
173
376
347
352
86
6
315
341
187
190
123
375
320
186
381
77
298
374
220
201
196
108
209
283
372
211
373
89
271
240
114
256
278
335
235
93
299
331
318
366

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 -0.03
11 0.27
12 -0.29
14 0.12
15 0.06
16 0.69
17 0.12
18 -0.15
19 0.42
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.19
3 -0.57
37 0.15
4 -0.81
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.29
50 0.15
6 -0.55
7 0.27
8 0.14
9 0.41

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
5 5 6 14 16 17 rings
6 14 17 18 20 21 22 rings
6 23 24 25 26 27 28 rings
6 4 7 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00000C60000000D0

>  <PUBCHEM_MMFF94_ENERGY>
95.2955

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.697

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18338526351807633068
10305334 12 15944316885696945068
11045977 3 18264205825300516007
11112662 9 16516828016371260964
11595378 159 17676206853640773471
11720765 8 17346055411185988836
12156800 1 15941230466531735572
12403259 226 18118405042427380535
12422481 6 17907818935699398122
12633257 1 18337100168739940843
12925494 130 18196085543932357561
13224815 77 18334016056204915615
13583140 156 18043512933531223799
14341114 176 18339642218043280578
14363568 33 18342449310696010024
14508693 111 15649324401185503547
14790565 3 17905332080045702461
14840074 17 18198622327815581039
14955137 171 18271238319152360090
150020 26 18199452299569241512
151778 21 18342735256158585024
15183329 4 12540694804734660903
161222 10 16371292250233984947
1813 80 16443065006694459453
18785283 64 18411135836089285802
20465049 17 18270414866436667500
21033648 29 17342632493073686411
21315764 371 16081367500883724753
21365058 113 18055936311239706846
21756936 100 17982726678292894044
21792934 111 18261966138107112673
21859007 373 17386839510216876173
23559900 14 18265339417377793607
2637199 183 18271249429958331172
3411729 13 18411423946347448041
350125 39 18410014316911987006
3610482 184 17175469708405413668
392239 28 18408608028918923771
49207404 50 18410852170378450483
508706 21 17829879950173715381
5104073 3 18336564737517477195
5252454 2 18057877133735438432
6086070 43 17900797393719051455
6287921 2 18411134753266760861
6442390 28 18266462203380644190
6823239 73 18265054639354785226
7495541 125 18338240340876361910
7808743 9 17979916343604598208

>  <PUBCHEM_SHAPE_MULTIPOLES>
542.27
10.85
3.93
1.61
14.05
1.25
0.12
2.18
-3.71
-5.31
0.31
-0.82
-0.24
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1184.93

>  <PUBCHEM_SHAPE_VOLUME>
294.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
