NMPC 1333-n-Tridecane (12388)
  -OEChem-12162306433D

 41 40  0     0  0  0  0  0  0999 V2000
    0.0016   -0.3533    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.5151    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    0.4587    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.3491    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -0.4092    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222    0.4684   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    0.4519   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -0.3980    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840   -0.4126    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780    0.4210    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    0.4467   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355   -0.4325   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040   -0.4072    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -1.0075    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -1.0078   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    1.1617    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    1.1693   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    1.1027    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.1234   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.0100   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -0.9967    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -1.0555   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.0645    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.1033   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.1410    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.1171    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    1.0890   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -1.0401    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -1.0637   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -1.0950   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -1.0323    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    1.0960   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    1.0520    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    1.1439    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538    1.0483   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941   -1.0980    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    0.2026   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501   -1.0465   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6424   -1.0960   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439   -0.9962    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4950    0.2273   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  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 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12388

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
60
395
410
463
55
442
2
157
8
166
445
79
359
85
57
207
314
11
149
464
169
189
324
141
3
153
89
160
35
116
397
430
123
212
97
322
461
174
234
312
367
17
335
398
361
260
50
66
158
449
27
348
152
299
145
7
76
289
338
18
119
6
51
104
206
310
339
72
39
178
26
251
138
136
419
216
379
187
133
124
292
86
456
439
21
202
59
182
446
156
73
185
30
230
10
238
191
93
283
303
53
130
281
287
293
364
52
225
175
87
270
171
200
42
248
447
343
107
129
90
9
98
196
269
88
70
437
94
368
356
265
14
380
333
114
32
387
201
329
132
68
197
388
75
417
121
194
19
25
424
354
38
69
458
241
82
453
24
109
389
83
408
155
350
34
255
43
285
151
122
357
77
441
294
386
111
168
302
245
118
247
229
162
45
301
16
317
192
261
375
264
146
371
404
63
275
125
344
211
256
110
173
220
353
209
64
414
279
13
177
5
296
373
167
429
46
308
304
450
61
444
365
274
33
259
22
427
330
457
332
340
44
159
165
41
277
249
103
334
117
328
214
144
15
190
423
242
4
139
218
137
161
172
323
420
266
462
203
184
143
163
352
406
377
20
298
29
313
126
383
235
267
23
91
40
204
341
227
47
233
405
193
37
280
78
36
58
205
415
307
221
347
438
154
311
358
252
300
113
180
198
49
120
164
460
288
102
231
428
213
219
291
413
195
224
96
327
176
12
183
92
181
411
81
100
384
363
331
95
108
210
369
282
215
392
217
360
54
62
319
407
257
337
134
67
31
421
253
226
101
222
309
105
325
135
223
115
112
385
448
170
391
455
232
142
295
382
74
418
99
273
56
271
346
426
140
240
366
71
400
305
286
284
459
362
208
409
272
65
150
396
243
390
376
179
425
422
355
268
254
106
147
148
370
306
250
403
316
412
349
276
236
84
374
443
454
128
228
258
244
345
326
321
401
199
131
399
378
342
432
48
431
435
393
246
381
351
186
451
433
297
336
28
262
239
188
416
237
394
263
315
290
372
127
436
402
320
434
278
318
452
440

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000306400000001

> <PUBCHEM_MMFF94_ENERGY>
-6.2084

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18334575746488895839
11315181 36 18272092712796323873
12091667 2 18187365429107409825
13533116 47 16660631930908269928
14123256 10 18410856555350110027
14251764 18 18408885118148306443
14251764 46 18410856559639802570
17834076 25 18410292510174753477
18006028 8 17918274251059016161
20621476 8 18186518782708625151
22224240 67 15123504809499938444
23402539 116 18202278121576985373
23521765 1 18341894095129018373
33684 2 18410573980861765099
42788 4 18410573989451842601
57583515 80 18260831501355470913
8209 1 18410573985151457652

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
23.25
0.8
0.62
0.66
0.01
0
-1.88
-0.36
0
0
0
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.282

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
