4107
    alatis_inchified_mol

 32 32  0     1  0  0  0  0  0999 V2000
    2.3874   -2.6604    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    1.1854    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    2.0956    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.1848    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.6358   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    0.6260   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.5128    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.2816   -0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1138   -0.6447   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    0.2598   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.2176    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -0.7256    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -0.9312   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135    1.4180    0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.9851   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.1709   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -0.3665    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -2.2588    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -3.7179    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -2.5815    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    1.5434    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    3.1625    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8881    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    2.3797   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.3380   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.1699    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    1.0402    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.2415   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -1.0736    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -0.4685    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -1.7088    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -1.4213   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  2  2  0  0  0  0
  3 22  1  0  0  0  0
  4  2  1  0  0  0  0
  4 23  1  0  0  0  0
  5  3  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 29  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13  8  1  0  0  0  0
 13 32  1  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
4107

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.78
17 0.28
2 -0.68
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
3 -0.43
31 0.37
32 0.37
4 -0.36
5 -0.57
6 -0.8
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 donor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000100B00000001

> <PUBCHEM_MMFF94_ENERGY>
56.292

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18342740736552672280
10912923 1 18060418015371461587
11089746 13 17561073735363854072
114674 6 17822856364363845962
12107183 9 17763467218978462905
12236239 1 18060700597705877589
12251169 10 18342455945776650972
12507560 40 18261951856243601037
12596602 18 18273501178206068139
12670546 56 18409448051533872561
12892183 10 18408047303753156549
13167823 11 18413107269159931951
13533116 47 18334861572025150931
13675066 3 18040718056730419237
13785724 45 17551803520839031055
14252887 29 17749107768580685424
17834072 33 18341330071929742659
1813 80 16515689926988451767
18222031 100 15574716923987404079
19050596 39 18341887537009382612
20432913 95 17968101906474679131
20645477 70 18412829057809655798
21065199 12 18334295336342529133
212847 35 17704072893135442761
22224240 67 18262793086213722480
23048698 100 18201725041447841168
23402539 116 17418087720286968181
23557571 272 16226038955664138822
239999 70 18342184353825903414
33824 294 18333448738227536850
3421961 26 18263923233585193186
42 15 18260831483964734941
42630746 31 18408322189807111938
4340502 62 18335424599108629019
474 4 18336827610384647464
5104073 3 18340480183421500266
5374978 207 18412826888814299929
633830 44 18270679913142540996
8272917 22 18411984654781368262
9999458 23 18334577971429707156

> <PUBCHEM_SHAPE_MULTIPOLES>
315.52
12.24
2.03
0.9
17.54
0.82
-0.14
-1.83
3.57
-2.51
0.47
0.15
0.19
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.835

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m0/s1

$$$$
