213027
  -OEChem-10191923323D

 23 23  0     0  0  0  0  0  0999 V2000
    4.8727   -1.2718   -0.9529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -1.0407    0.8412 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -1.9542   -0.6255 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7407   -2.0336   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.0288    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.0724   -0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.8041   -0.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    1.9486   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -1.4366   -0.2825 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3699    0.5288    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.3744    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    0.7096    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.2399   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -0.3858   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    2.5609   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.0113    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    1.5870    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -0.9082    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    2.2080   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    0.4282   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    1.9908   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    3.5592   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    2.6823   -0.4550 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>
0003402300000001

> <PUBCHEM_MMFF94_ENERGY>
32.9745

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.643

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18271808969159229633
12186901 62 18334854975002674973
12202030 40 17488730294019351457
12932764 1 18408605842385002592
13296908 3 17561077008249843952
13705890 14 18131355198497066456
14250199 8 17749680682937770828
14251764 30 18117009968942742595
15775835 57 17532376357198306844
18522851 268 18412548699698379068
20361792 2 16128654154399044016
20645476 183 18189895310150981475
20871999 31 18410573963687300700
21524375 3 17681263361683674049
21713013 43 18343587338978216254
231179 274 13912610472313890446
23402539 116 17096093489856600372
23402655 69 17968378923191304260
23500284 214 11314299534316524311
23557571 272 18341033199216117424
23559900 14 18272925016965015880
27216 239 11458717135076176398
2871803 45 18409442626383782655
3082319 5 18187083936254549856
3286 77 16988279901683813699
58051976 100 18336549330599445097
59027123 10 18187375302852329244
7832392 63 18041840601967629980
8030462 33 17676483951845479440
93112 12 18336827502894232132

> <PUBCHEM_SHAPE_MULTIPOLES>
277.77
7.78
2.25
1.18
3.92
0.03
-0.29
2.63
3.46
-2.65
0.73
0.39
-0.11
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.883

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$