NMPC 1525-Tetradecanal (31291)
  -OEChem-12162311223D

 43 42  0     0  0  0  0  0  0999 V2000
   -7.8138    1.2323   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.4888    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.2816    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.4206    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.6220    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -0.3459    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    0.2029    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.5083    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -0.6475   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -0.3013   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    0.1258   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5570    0.6018   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471   -0.7752   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393   -0.2011   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7382    0.0083   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.1880    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.0941   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.8548    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    1.0103   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.1424   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    1.0007    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -1.3218    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -1.2204   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -1.0859    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -0.9149   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    0.7915    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.9194   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.0434    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    1.2710   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -1.2517   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -1.3565    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.8352   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -1.0582    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    0.8061   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803    0.7604    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    1.3430   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895    1.1533    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212   -1.3919   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770   -1.4420    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -0.7421   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -0.9289    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    0.4639   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6542   -0.6071   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31291

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
13 0.06
15 0.45
43 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 14 hydrophobe

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00007A3B00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.9308

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17846784031376088211
11638347 137 9007067859851458692
12091667 2 18411982473534178203
13533116 47 16950831532015914008
13964095 4 18343864416319839659
14123256 10 18410575084684177932
14251764 18 17748821908347452624
14251764 46 15195567905443706591
14428016 248 16805330985074857148
17834076 25 15068620491454505258
18006028 8 15770058332477593880
20621476 8 18410292506101312924
22224240 67 11312055444169725420
232437 2 18412263947566955063
23521765 1 18342176674223592946
246663 6 10879993570683896221
28498 318 18131352990762628670
33532 11 11095894752447240020
33684 2 18412544310378867850
4325135 7 18412263934718645356
59567204 34 18270963441546830697
59682541 35 8142079858312549228
67123 10 18410575106137921903
8209 1 18410855464428403842

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
29.03
0.87
0.63
6.24
0.05
0
2.73
-2.98
-0.6
-0.01
0.07
-0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.501

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
