NMPC 071-(Z)-7-hexadecenoic acid (5318393)
  -OEChem-10072302063D

 48 47  0     0  0  0  0  0  0999 V2000
    6.5291   -3.1886   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -1.6227    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.3819   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.7485    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197   -0.8955    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.9838    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -1.2994   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    2.3391    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.5641   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -2.5907    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.2623   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.1516   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.2616    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    3.5307    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.4491   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9791   -2.9047   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -1.5532   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -2.0947    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628    1.2149    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    0.2552   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.9207    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.1038    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.7174    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -0.7571    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    2.8381    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    1.8057   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -1.4179   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -0.4825   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    2.5676    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    1.4635    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    1.3879    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    2.3143   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -3.4242    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9625   -2.4970    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.4288   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -0.5030   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    2.3364   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.4100   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -0.4351    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.5045    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    4.5124    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    4.3646   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -2.3242   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.3662   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7165   -2.1028   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4303   -3.8322   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -3.0305   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -3.5545    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  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 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318393

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
105
33
25
96
47
28
98
16
107
53
30
31
6
60
115
73
67
90
104
23
50
71
20
88
77
75
17
29
57
11
72
10
35
97
61
54
66
76
7
70
101
38
113
12
3
49
9
109
46
110
8
5
92
84
36
106
116
13
48
42
44
95
32
111
91
103
86
59
74
64
69
22
15
87
14
2
65
62
89
85
63
80
102
94
21
55
26
43
51
83
56
4
58
79
27
40
93
100
45
34
18
78
39
68
19
41
52
117
81
24
82
118
119
37
114
108
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
14 -0.29
15 -0.29
17 0.06
18 0.66
2 -0.57
41 0.15
42 0.15
48 0.5
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 18 anion
3 11 13 17 hydrophobe
3 9 12 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
005126F900000001

> <PUBCHEM_MMFF94_ENERGY>
2.6578

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18195525016978697103
10693767 8 18267579303421847211
10753850 27 18260551095440975864
11088757 655 18409440376390274848
11761917 116 18267595624461674734
12166972 35 18040721376318113823
13533116 47 18196657513453626521
13828863 39 9367348115841692953
13885169 86 10231459839880902154
13955234 65 17768251567997692009
13968360 50 17974295618736648268
14251740 57 18412539942191627416
14344974 204 18196091037322389398
14429380 30 18408891719597741634
14671636 106 18339927022775069606
15019793 15 17763185044102560591
15342168 16 8430050724293784449
20028762 73 18412546483680565534
20621476 91 18337101260474069216
20843269 155 18263360300916895850
21344244 78 15338570448335528961
21360442 33 18194680591594286655
21585482 111 10447387405506935187
21585483 132 18268412711635037791
22864921 10 10879450403751534258
270888 7 9079115548855648637
2748736 6 9295004613898714323
3014063 24 18411699889443211247
406291 66 18410292506012532067
5104073 3 17846509162080749857
5718773 13 18410572890230469143
6712543 237 16128658514117904199
7808743 9 9511165327307572172
7970288 3 18410575071810358211

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
20.98
4.9
0.96
14.01
1.06
-0.04
-34.74
0.17
-1.7
0.14
-0.43
0.11
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.17

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
