22631550
  -OEChem-04242422493D

 20 19  0     0  0  0  0  0  0999 V2000
   -2.7030   -2.4423    0.7950 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    1.0994    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    0.3912   -0.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.3875   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.4863   -0.2289 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2344   -1.2836   -0.2948 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5509    1.3690    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    1.5343   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.1942    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.2663   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.0297   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    1.2339    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    2.2957    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    1.6875   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    2.4198   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.7492    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.1339    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -0.3593   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -1.3718   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -0.8432   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22631550

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.19
10 0.57
11 0.25
18 0.37
2 -0.57
3 -0.73
4 -0.56
5 0.69
6 -0.37
8 0.3
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0159547E00000001

> <PUBCHEM_MMFF94_ENERGY>
5.0512

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17967807280224049727
12006461 19 18339644558969144819
124424 183 17560796594030224553
12932764 1 17168412822679108877
14123255 352 10303823068144661530
14251710 61 18117844515273682195
14390081 3 8934734317794695493
17841504 4 17916579981055448305
18522851 12 17967246477495638699
19422 9 18411422829729771756
19766037 51 17461170021731703731
20281407 28 18131068212718690328
20711983 138 18201716258392760225
20767249 271 9799423208282011446
20871999 31 17894624881448291743
21079973 296 18337383933466918154
22485316 2 18342732997121662772
449060 23 18115867580381539435
528716 315 17240483636768694923

> <PUBCHEM_SHAPE_MULTIPOLES>
212.52
6.72
2.21
0.98
4.52
0.86
-0.13
4.51
0.78
-1.12
-0.31
-0.23
0.04
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.922

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
