206037
  -OEChem-03121605213D

 23 22  0     0  0  0  0  0  0999 V2000
    4.3801    0.1981    0.3246 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172   -1.1846   -0.1233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -0.1988    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573    0.3140   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    0.7197    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    1.4083    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -0.3465   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.9770   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -1.2787   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -0.6085    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.5978    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.0578   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.9307    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.6557   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.3115   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    1.6720    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.5417   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.2787    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.8121   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.7590   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -1.4527   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -2.1520    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3587   -1.1362    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
206037

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
10 0.57
2 -0.27
3 -0.55
7 0.23
8 0.25
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
5 1 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000324D500000001

> <PUBCHEM_MMFF94_ENERGY>
7.0708

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9583522035583810947
12032990 46 18412826859276893452
13690532 89 18335139799700337998
14123238 8 18201720673856419582
14123255 352 10735612266819898675
14251718 22 18260553316793135916
14252887 29 17417821625440074718
14993402 34 16081090385335371664
15501527 24 17312824900379772386
177051 138 18408604760179642628
17834072 8 18114170944420398613
17834076 25 11025795401180899190
18342897 14 10952051156174236954
20211469 26 18333169474742128577
20605781 2 9007061266248178835
20724930 31 18342176682818834848
20767249 142 18335421270393020762
20767249 213 10807933765096591443
20871999 31 17240756264381807933
21119208 17 15574711417533381691
212847 35 8862947160883805550
22485316 2 18411697690588494337
23402539 116 18410007728553350965
23402655 69 12252176381461886611
23403322 49 18334574637986627755
449060 50 11887678376796419209

> <PUBCHEM_SHAPE_MULTIPOLES>
208.51
12.09
1.36
0.68
2.22
0
0
7.03
-0.17
-0.21
0.07
0.01
0
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.331

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
