NMPC 1192-Lauric acid (Dodecanoic acid) (3893)
  -OEChem-12162302043D

 38 37  0     0  0  0  0  0  0999 V2000
   -7.0213    0.6218    0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -1.3708    0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -0.3981   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.5029   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.4275   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.2736   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.4748   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.6286   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    0.2988    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -0.1996   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157   -0.5481   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.6695   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    0.2632    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.1474    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -1.0103   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -1.0856    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    1.1286    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    1.1842   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    1.0554    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.1002   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -0.9432    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.9112   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -1.1663    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -1.0899   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    1.2997   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    1.2574    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634    1.0347   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    0.8734    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.8906    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.8210   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -1.3046    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287   -1.0886   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    1.2980    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    1.3151   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657    1.0084   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    0.7853    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696   -0.3920    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8388    0.0803    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3893

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
655
321
188
540
739
3
659
4
262
49
276
17
638
149
134
509
642
203
775
637
106
14
18
827
339
61
844
668
137
79
37
709
374
119
10
438
123
432
171
841
481
368
415
67
47
265
29
174
183
820
805
313
68
63
247
30
730
671
595
393
213
27
195
2
684
286
829
245
72
439
279
13
44
473
838
543
216
200
757
6
249
92
50
525
794
320
828
52
796
266
376
251
31
373
280
645
306
40
346
611
521
75
735
147
277
597
38
688
221
409
42
26
812
181
741
387
219
717
782
193
550
410
416
678
624
285
242
351
384
489
568
494
557
344
572
256
791

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.06
14 0.66
2 -0.57
38 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000F3500000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5769

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18260829302305886839
11315181 36 18272655658159430793
12091667 2 17385443215926504197
13533116 47 16805591539714184040
14123256 10 14490190505473151164
1420 363 18060423516486057062
14251764 18 18260828202942043170
14251764 46 18410855460128161804
15716309 27 18342174466362593534
17834076 25 18409167710201505804
18006028 8 17918273147321005840
21130983 4 13254793556104886498
22224240 67 17774997999493584198
23035841 295 18333167271534701610
23402539 116 18334573551839677173
23521765 1 18341894091261364460
33532 11 18261952952220247914
33684 2 18410572877055163528
42788 4 18410856559845641332
57583515 80 17603307055144451193
59755656 520 17530961414640654067
8209 1 18410573985151457645

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
23.3
0.89
0.61
9.38
0.1
0
0.84
-0.65
-0.6
-0.01
0.09
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.671

> <PUBCHEM_SHAPE_VOLUME>
177.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
