213027
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.7363   -1.8498   -0.8064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -1.1870    0.7961 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    1.7037   -1.6517 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8157    2.1358   -0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    0.0284    1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    0.0123   -0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.6076   -0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -1.7242    0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    1.3699   -0.9091 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8272    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.4514    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.6271    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.2631    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.6874   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.3239   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    0.6776    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    1.8974    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -0.3148    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    2.3442    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.5878   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -1.6130   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -3.1560   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -2.7294   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
213027

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.12
10 0.55
11 -0.14
12 0.55
13 0.08
14 0.5
15 0.25
18 0.4
19 0.15
2 -0.08
20 0.4
3 -0.52
4 -0.52
5 -0.82
6 -0.45
7 -0.57
8 -0.7
9 1.04

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
4 5 6 8 12 cation
5 2 7 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00034023000000DB

>  <PUBCHEM_MMFF94_ENERGY>
51.9522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.643

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18202285848255162850
12202030 40 18130210632040090562
12897270 3 18113891706135445586
13024252 1 15720545073284517073
13299463 15 18333729104780866810
13380535 239 18335971043360066256
14817 1 9426563400728815745
16945 1 18264756675893188809
18522851 268 18409443696104705966
20711985 344 18188474809958160875
22802520 49 17822865151971596432
22889148 1 17388514052390635374
23402539 116 17896024598452485920
23419403 2 17035228017150115805
23557571 272 18263622100078503448
23559900 14 18053375510684795058
27216 239 7997100432607126782
430814 3 15939788649720003060
44249140 249 18341038726701454560
53812654 72 18129675092551966008
59915604 170 17168981356010614368
68419 9 17025964408489748001
81228 2 18187351147840452001

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.77
4.74
2.32
1.45
2.44
0.65
-0.08
3.28
1.09
-0.89
0.66
-0.38
-0.45
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
546.283

>  <PUBCHEM_SHAPE_VOLUME>
167.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
