NMPC 517-9,12-Octadecadienoic acid (3931)
  -OEChem-12012303253D

 52 51  0     0  0  0  0  0  0999 V2000
    5.7619    3.6722    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    1.6639    0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -1.7674   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -2.3443   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.2435   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -3.8719   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    0.2784    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -4.4459   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    1.7955   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.6189    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    3.1327    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -3.9562    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.0187    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    3.7756   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -3.2981   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -2.8144    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -0.4712    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    2.3268    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -1.3365    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    5.2667   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -2.0565    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -2.2197   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -1.8908    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -2.0443   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.0493   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    0.2165    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -4.1786    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -4.3117   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -0.2051   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.0057    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -5.5390   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -4.2149   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    2.2822    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    2.0753   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.4139   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    1.1537   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    3.3396    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    3.6064    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -4.1615    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    1.4972    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    1.2651    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    3.2775   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    3.6139   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -3.1098   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -3.0775    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -3.3320    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -0.8613    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -0.9819   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    5.4611   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    5.6719   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872    5.8052   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    4.0436    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  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 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  3  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  3  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3931

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
24
7
60
91
12
74
6
51
18
27
71
86
55
9
33
79
53
66
54
16
77
15
14
64
19
93
82
75
23
56
85
10
3
62
11
50
26
57
2
38
31
37
65
92
28
43
35
40
39
44
70
88
20
29
32
87
72
48
67
78
81
21
49
34
13
76
84
42
89
41
58
22
80
8
90
17
46
36
69
47
63
83
30
68
45
25
5
52
4
59
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 0.66
19 -0.29
2 -0.57
39 0.15
44 0.15
47 0.15
48 0.15
52 0.5
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion
5 10 11 13 14 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000F5B00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3027

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18196936797943918024
10816530 23 18337104571050101793
10838868 217 18046888404463989424
11374522 34 18408606967656949885
12107183 9 18410848859898403114
133061 13 17970060050726971669
13773456 30 18265888069089933857
14223995 32 18338237060085181316
14251764 75 18128835057484716353
15322535 138 18410294704987593813
155225 5 18268432515322414344
16067690 210 17615103913083342650
1768 85 17978806606070952617
20621476 13 18050853221655487287
21049683 118 16591700111437340977
21388113 180 18265052436242596085
4487111 67 18339645641201008072
5047190 47 17038935145738321061
5312510 48 17472701326459409229
6475588 51 17689721187656808788
7808743 9 18199472249814066298

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
15.05
8.58
1.08
11.82
0.72
0.12
26.95
0.96
-4.39
-2.73
-1.18
0.22
3.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.639

> <PUBCHEM_SHAPE_VOLUME>
250.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
