NMPC 1545-trans-13-Octadecenoic acid  (13-octadecenoic acid, (E)-isomer) (13-Octadecenoic acid) (6161490)
  -OEChem-12162311283D

 54 53  0     0  0  0  0  0  0999 V2000
   -9.1057   -1.4619    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    0.6469   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    1.4272   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.9581    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.3222    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    2.0305   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    0.7246   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.5640    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.3283    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    2.6316   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    0.1516   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    2.2334    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8064   -0.9441    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815    0.9607   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386   -1.3909   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -0.1177    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698   -2.6137    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987   -0.4773   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -2.5277   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -3.7891    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    2.3091    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    1.7304   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.0614   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    0.6687    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.0343    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.5691   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.9311    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    2.3126   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.0008   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    1.6325    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    0.6392   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600    1.3291    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -1.2223   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -0.6297    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    3.5642    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    2.8516   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    0.4617   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060    1.0385    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    2.1562    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    3.0386   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7705   -1.2191    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897   -1.8283   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    0.9335   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143   -1.3117   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084   -1.5485   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -0.0910    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -2.7384    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745   -3.5074   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -1.6720    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -2.3759   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -3.9531    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -4.6681   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -3.7060    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -1.1671   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 54  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6161490

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
51
9
3
69
2
6
23
31
50
4
60
32
45
44
20
71
36
52
18
40
72
37
57
16
56
43
74
35
70
11
73
68
48
34
30
46
25
28
13
27
41
39
24
63
47
53
29
21
38
26
66
62
61
33
12
64
49
14
19
5
65
58
17
10
59
54
55
7
22
42
8
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.06
14 -0.29
15 0.14
16 -0.29
18 0.66
2 -0.57
43 0.15
46 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion
4 15 16 17 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005E045200000001

> <PUBCHEM_MMFF94_ENERGY>
-0.3623

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18411419497125384711
10316853 100 18408324385279497730
12838863 1 18116146681207232794
13111901 25 17846212293841108135
13533116 47 18272651264497901992
13617811 41 15863789482679659462
14202775 3 18261678190620559443
14216079 64 18408885135370594356
14251764 18 17989491822930056153
14251764 46 17895188952161908448
20165401 70 18343017779287196910
20645477 70 18333731304838337400
20771845 140 16559031571781012262
22224240 67 11959737075190153213
2835820 82 18338518525971667722
28498 318 18410009944841215973
33532 11 18411980278046137215
57828716 16 17274831216400655571
59682541 52 18333735715141632712

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
28.76
3.47
0.67
58.07
2.41
0
12.32
-2.1
-8.88
0.14
-0.14
0
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.153

> <PUBCHEM_SHAPE_VOLUME>
252.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
