NMPC 515-9,12-octadecadienoic acid, methyl ester (5319706)
  -OEChem-12012303233D

 53 52  0     0  0  0  0  0  0999 V2000
    6.0677   -0.2552    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    1.1371    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -2.0164   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -3.2805   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.3043   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -2.9856   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.0042   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -2.1915    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -1.2554    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -1.9677    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    0.0236    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776   -0.8737    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.2636   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    1.5517    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003    2.3360    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    2.1105    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    0.8816    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    3.2574    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    3.1391   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    1.8393   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.5946   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.4311   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.3892    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -3.8940    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -3.8807   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -2.9170    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -2.8835   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -2.4334   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -3.9381   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.4094    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -0.4039   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.2468    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -2.7596    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -1.8566   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -1.8013    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -2.7565    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -0.8100    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.3866   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    0.0628   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197    1.8842    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    3.2351    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    2.0590    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    1.1407    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499    0.5231    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    1.5284    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.4338   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    4.2417    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    4.0289   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    1.8877   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.9923   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.5619   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.6412   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    2.3843   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319706

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
138
107
27
108
1
56
147
80
21
13
157
142
105
146
88
42
64
130
117
122
162
5
20
38
110
52
62
45
46
73
89
139
58
154
163
68
129
32
40
160
72
33
149
97
144
127
70
100
26
16
101
132
135
128
85
121
113
44
84
71
112
137
22
54
119
111
148
155
51
59
8
24
156
25
63
12
87
19
143
93
114
47
9
145
104
158
29
78
50
83
69
90
10
164
23
53
6
34
49
15
109
99
115
124
66
118
94
140
81
28
2
17
18
55
39
43
4
141
136
103
131
14
133
30
120
82
92
65
125
123
36
76
75
106
41
98
67
37
91
102
61
96
126
57
95
79
134
150
48
7
153
31
60
11
35
116
74
159
77
151
161
86
152

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.14
36 0.15
37 0.15
40 0.15
41 0.15
47 0.15
48 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 21 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00512C1A00000003

> <PUBCHEM_MMFF94_ENERGY>
11.1823

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 187 18194675961757347569
11513181 2 17987801796011909935
11578080 2 14260251761203638649
13773456 30 17468739806774692532
18336668 15 18188208814096287389
19930381 70 15670980949390112665
20765182 5 18411419518188543820
21304303 282 14274842262754827037
21673915 165 18340207392947821600
21795232 40 18261098665591375013
392239 28 18342463650800416865
469060 322 17095240315487457286

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
12.3
4.6
1.17
21.1
0.03
-0.57
0.54
3.79
-3.67
-0.08
-0.52
0.68
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.271

> <PUBCHEM_SHAPE_VOLUME>
260.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
