NMPC 497-8, 11-Octadecadienoic Acid (5312487)
  -OEChem-11112301053D

 52 51  0     0  0  0  0  0  0999 V2000
   -1.6289   -3.3741    2.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.3501    2.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.8482   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.6959   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -0.2961   -2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.7249    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -2.3072   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.1305    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.0343   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    0.5881   -1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    2.8696    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -1.4410   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -3.2310    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    1.7776   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    3.1869    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.1348   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    3.1868    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    1.9822    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    2.7997    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.5336    2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -1.4587   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.0238   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -1.0891   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -2.5061   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -1.1353   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    0.2765   -3.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    0.7926   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.1425    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -1.4894   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.8756   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.0570    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.7161   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    0.5599   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.1049   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    0.9548   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.0208   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    3.8230    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    2.2966    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -1.3753   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -2.0566   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -3.6542    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -4.0577    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    2.5068   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    3.8065   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -1.5625   -3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -3.1308   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -2.2478   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    3.6858    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    3.9173   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    1.2570    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    2.1892    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -2.9181    3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 52  1  0  0  0  0
  2 20  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  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  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  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  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 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312487

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.14
11 0.14
13 0.06
14 -0.29
15 -0.29
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.66
43 0.15
44 0.15
50 0.15
51 0.15
52 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 6 9 12 hydrophobe
3 8 11 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510FE700000001

> <PUBCHEM_MMFF94_ENERGY>
1.1552

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 14572938998807406851
1361 2 16325943142091436687
14114207 22 14397382889362729380
14251757 17 18199170949235876239
15003188 3 16597311356553989459
19930381 70 17842254145958100951
20600515 1 15944809436751297807
35225 105 17458634435884437995
445580 42 18335712590051796554
445580 8 17262998061350436240
58250162 1 17553179031343572228
9981440 41 17768501113944190072

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.11
5.28
2.8
4.72
1.24
0.89
0.57
-5.02
0.23
3.65
-1.27
-3
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.11

> <PUBCHEM_SHAPE_VOLUME>
250.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
