NMPC 1571-Tridecanoic acid, 12-methyl-, methyl ester (21204)
  -OEChem-12162311403D

 47 46  0     0  0  0  0  0  0999 V2000
    7.5450   -0.7004   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    1.3524    0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.3826   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.4914    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.3962    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -0.2375   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.4658   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484    0.6473   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    0.3252    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797   -0.1005   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -0.4963   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    0.2476   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6476   -1.3074    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950    0.7995    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -0.6065   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    0.1588    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289   -0.1211    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.7461   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -1.2627    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    0.8550    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.3759   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    1.2866   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    0.7444    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -0.6223   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431   -1.1041    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -0.8309   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -1.3456    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    1.0672    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048    1.4976   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.7089    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    1.1986   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213   -0.4663   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.8990   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.3627    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    1.0953   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    0.6832    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -1.0228    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6451   -1.7607    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452   -2.0925    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8228    1.1759    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674    1.6611   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7263    0.2553   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -0.9983   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -1.4487    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5815   -0.9087    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    0.2838    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    0.6590   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  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 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  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 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21204

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
594
102
11
53
460
318
28
100
572
406
62
522
71
243
476
45
58
128
152
377
332
227
30
162
164
92
231
204
125
583
529
201
349
562
525
81
3
552
49
13
205
65
190
74
172
12
469
84
85
530
17
177
245
113
10
108
6
491
553
267
2
208
528
217
438
69
571
230
397
157
326
340
86
278
50
293
52
540
187
4
200
51
472
31
183
307
342
510
512
132
559
514
26
461
210
443
29
223
537
361
498
37
240
564
304
437
182
499
484
403
143
101
513
244
391
448
163
55
214
543
142
508
597
266
551
173
70
444
68
494
216
423
15
56
579
426
424
555
558
483
560
145

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.06
16 0.66
17 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 10 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000052D400000001

> <PUBCHEM_MMFF94_ENERGY>
8.8975

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 16056880252495616159
11638347 137 17822289059856359378
13885169 127 18261111855504089557
14123256 10 18410855455838469251
14251764 18 16415484843885223003
14251764 46 18410575080368111623
18006028 8 16988843878313702177
21150785 3 16845573114830101405
21315763 28 18335420158091371612
22224240 67 17603303764862158819
232437 2 18334576841014882195
23521765 1 18341894086539083791
33684 2 18410573976936043455
4325135 7 17775566437840118836
59567204 34 18337670803561843301
59682541 35 18412543236600023480
67123 10 18410575097547980813
8209 1 18410855455833194508

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
32.28
0.98
0.66
4.29
0.02
-0.01
-0.19
-2.64
-0.54
-0.09
-0.24
0.04
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.345

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
