NMPC 695-Butanoic acid, 2-amino-3-hydroxy, propyl ester (13783256)
  -OEChem-12012308323D

 26 25  0     1  0  0  0  0  0999 V2000
    0.8428    0.0470    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -2.0294    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    1.4846   -1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.4976    0.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.3245    0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2247   -0.8822    0.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2498    0.7084   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.6958   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.3077   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.5004    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.2620   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.1016    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.1047    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.5436   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    0.1375   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.6053   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.3785   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0197   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.2434    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.5672    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    1.2639    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    1.7727   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -2.1566    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.7925   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -0.8551    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -0.5487   -1.3021 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  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13783256

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
274
268
267
84
419
366
174
395
376
170
34
343
345
361
292
397
106
360
142
390
239
323
313
125
37
275
126
177
269
337
286
403
256
332
26
330
194
391
123
210
378
71
31
412
420
162
35
131
134
386
421
414
13
223
261
151
371
312
25
306
245
193
86
417
290
124
211
208
188
385
12
392
251
382
381
46
165
277
341
398
346
340
291
369
304
87
422
78
117
373
309
21
118
10
322
110
406
296
242
128
289
129
375
192
33
407
362
405
413
273
401
218
338
55
359
219
380
408
144
249
150
319
374
65
334
216
248
352
79
182
370
93
372
400
301
214
224
149
143
342
18
49
244
317
302
155
198
379
44
314
91
305
92
191
138
246
402
190
160
347
5
355
353
415
116
310
321
238
186
133
394
389
316
368
387
66
8
221
212
222
96
195
39
108
227
24
114
303
257
354
365
329
189
176
201
217
113
241
328
348
158
7
215
178
298
410
231
85
42
270
203
339
285
137
333
161
259
94
326
187
120
293
282
230
122
112
52
168
240
235
276
393
226
383
15
331
167
104
357
184
99
233
175
318
156
3
100
284
335
16
252
207
139
56
95
19
377
324
63
320
111
196
109
396
181
404
409
20
166
107
358
185
159
308
29
11
145
115
418
23
89
287
82
363
41
234
288
70
202
127
59
22
325
272
199
132
253
232
271
36
367
197
416
356
50
9
307
17
147
311
205
237
61
102
255
72
171
76
173
6
264
297
97
57
146
77
64
299
90
278
30
364
336
236
228
140
315
229
281
2
344
169
164
38
243
265
14
119
148
141
294
254
28
283
384
103
45
81
247
73
27
300
121
262
200
88
295
163
180
157
135
54
136
69
220
209
349
60
225
206
250
266
388
280
98
179
58
327
83
351
47
350
68
154
411
62
399
183
80
32
260
153
279
172
74
152
213
263
105
51
43
258
75
67
40
101
53
48
130
4
204

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
2 -0.68
21 0.36
22 0.36
23 0.4
3 -0.57
4 -0.99
5 0.33
6 0.28
7 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00D250D800000001

> <PUBCHEM_MMFF94_ENERGY>
7.4566

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18041276582967823872
13024252 1 14634871937921711953
14577589 140 18336273344569904865
20211469 26 18273207621153907550
20524608 308 17703791371219799837
20653085 51 17023175068007568957
20711983 138 18340484585857975547
20871998 184 18202571687050365791
23402539 116 17060334081702945257
3248919 1 18413389843463231812
528716 315 18187652431111223786
75552 356 18412547630172420258

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
6.18
1.44
0.97
7.67
0.13
0.18
1.39
0.43
-1.13
-0.05
-0.52
-0.07
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.239

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
