NMPC 1270-methyllinolelaidate (5362793)
  -OEChem-12162305303D

 55 54  0     0  0  0  0  0  0999 V2000
    4.3072   -1.0352   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -0.5607    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -3.0550    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.4636    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -2.6698   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -2.8226    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -3.2343    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -2.2737    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.8421   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    2.9095    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    3.4756    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528   -0.7735    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    3.3788   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    3.0939    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -0.0693   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    1.4303   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.3492   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    2.7989   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    2.0025   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.7116    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    0.3480   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.6958    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -4.1474    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.3746    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -2.8381   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -3.0485   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -1.5774   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -3.9141    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -2.4473    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -2.8814    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -4.3283    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.6133    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -2.7029   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -3.2067   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -3.3143    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    3.2257    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    1.8133    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    3.1255   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.5695    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -0.2470    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    3.1055   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    4.4723   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    3.4080    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    2.0031    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.5937   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    1.7457   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    1.8270    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    3.0586    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.7522   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    4.8046    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    3.4044    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    3.3922    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    0.4640   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6761   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    0.9548   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  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 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  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 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362793

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 -0.29
13 0.14
15 -0.29
16 0.28
17 0.66
18 -0.29
19 -0.29
2 -0.57
21 0.28
40 0.15
45 0.15
48 0.15
49 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0051D46900000001

> <PUBCHEM_MMFF94_ENERGY>
3.4443

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 17761211420265225363
14251757 17 18411133666703494921
14251757 5 18335150781805438279
14251764 38 18119252753055271991
14363568 33 17902816363402788099
14647877 51 18412539946718631520
14932702 115 18269556035521787680
20531524 4 18337379513433939208
20621476 13 18340198695459524042
20764821 26 18265329693176144420
20765182 40 18336541625876879378
21141583 151 18123747556847758019
21344244 246 18051393366119012311
21734292 116 18335423417871368087
238918 7 17911223233619951360
325973 47 18123189004661500454
463206 1 17979636728079591056
5047190 48 17258212402721110128
5047190 69 18412259546243250544
532947 4 18195522829995752659
6433294 58 18410853265600723384
9980921 221 17835268661674123894

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
10.24
6.82
1.23
0.63
2.4
0.15
-1.01
2.54
-2.56
-1.86
-0.84
0.41
2.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.463

> <PUBCHEM_SHAPE_VOLUME>
263.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
