2719
 OpenBabel05082101303D

 48 49  0  0  1  0  0  0  0  0999 V2000
   -3.3107    4.0666    0.0571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.6727   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -1.8809    1.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -0.9136   -0.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -0.9959   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.0839   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.9745    0.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5686   -0.7004   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -3.4110   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    1.6015   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    1.0269    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.5346    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -0.1933    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    3.0295   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    0.0747    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -2.5442   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    0.0718   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    0.8599    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -2.1871   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.3966   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    2.1755    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    2.4438    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -1.2115   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.0348   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.4914   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -2.1037   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -1.7353    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.4279    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.8153   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -2.5257    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -4.1214    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -3.6006   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -3.6560   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.5468   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    1.4013   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    1.0418    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    2.0206    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    3.0992   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    3.4647   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    3.6634   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.0873    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772   -0.8929    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    0.5025    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -3.5886    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.6839    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -2.9397   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    1.6181   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    2.9766    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  1  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2719

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
11 0.27
12 0.1
16 -0.15
17 0.31
18 -0.15
19 0.16
2 -0.81
20 -0.15
21 -0.15
22 0.18
3 -0.87
30 0.4
4 -0.62
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
7 0.37
8 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 3 cation
1 3 donor
1 4 acceptor
6 13 17 18 20 21 22 rings
6 4 12 13 16 17 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00000A9F00000079

>  <PUBCHEM_MMFF94_ENERGY>
72.6273

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18412265017340735998
10670039 82 18194421076664275700
11370993 70 18410009936019094788
11552529 35 10809351056848582959
11640471 11 18114185172766432571
12173636 292 18340485544025813143
12403260 363 18335976549761477302
12633257 1 18186799141537677564
12788726 201 18265341783467027433
13583140 156 16805887415236072784
13617811 41 18337941321744652877
13965767 371 17825945914622307212
14178342 30 18336544928331774324
14251764 3 17560227146133766890
14251764 38 18410856577326444308
14466204 15 18336262341618066394
14790565 3 18198353866732857961
17134986 127 17762906463811234567
17349148 13 18261108625340731406
17492 89 18410015455126579182
17980427 23 17764840542939962426
192875 21 18335132150527179236
19930381 70 17835241521073808773
20567600 299 16751551367184052045
20715895 44 18334563625738142357
21864079 5 18188787127121664300
22393880 68 18200037235744749782
22749437 52 18409453604673586700
23227448 37 18412268298679932645
23352939 185 17986401190439653259
235170 7 17060345136320686772
23557571 272 18130514110155429118
23558518 356 18335420110936629859
23559900 14 18271530797513627238
3680242 22 18335422352618894993
469060 322 18192734412694237851
474 4 18261398810436940330
526903 126 18411426111248095281
6328613 192 18187653535783002092
7832392 63 18121507855688030870
9709674 26 18342468044736369198
9981440 41 18335699464072948106

>  <PUBCHEM_SHAPE_MULTIPOLES>
439.68
8.72
4.33
1.26
5.15
1.62
0.12
4.35
-0.01
-2.65
-0.26
1.3
0.07
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
899.582

>  <PUBCHEM_SHAPE_VOLUME>
255.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
