NMPC 520-9,12-Octadecadienoyl chloride (98987)
  -OEChem-12012303263D

 51 50  0     0  0  0  0  0  0999 V2000
    8.8149    0.6597    0.5085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    1.9573   -0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.8676   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319   -2.0104    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -1.1129    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.7488   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    0.0488   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -2.8764    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -0.1813    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    2.5338   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    2.4395    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -2.6345   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    1.3330    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    3.6676   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -2.5267    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -2.2881   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    0.0229   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -0.9845    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    0.9536   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    3.6150    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -0.7609   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    0.0755    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -2.9514   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -2.1274    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -2.0441   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -1.2389    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -1.6480   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -0.7958    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    0.9781    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    0.1924   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -3.8290   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.9771    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.3013    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416   -1.1014   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    3.4459    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    2.6300   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    2.3123    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    1.5524   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634    1.3145    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752    1.4727   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -2.5521   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    4.5693    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    3.7701   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -2.6206    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435   -3.1000    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -2.3301   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -0.0903   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -0.8695    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    3.5544    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    2.7438    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    4.5139    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  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 19  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 41  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 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 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  3  0  0  0
 17 47  1  0  0  0  0
 18 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>
98987

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.21
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 -0.29
19 0.72
2 -0.57
41 0.15
44 0.15
47 0.15
48 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 20 hydrophobe
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>
000182AB00000002

> <PUBCHEM_MMFF94_ENERGY>
1.3813

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410573972746785600
10087517 78 18410854382334249663
10454371 7 18343589533854613188
10669705 176 18341055142994783838
10670039 82 18410848889313742587
10883706 163 18259701202996520469
10951579 204 18267042591492073636
125118 31 18336546144730827984
13167372 99 18335137618463931406
13383665 225 18187947092687132076
13947920 24 18271808986734498137
14251764 75 17623015595521334153
14289585 56 14261353509670722947
14598715 104 18059000783432541162
14765038 42 17987250928392088801
155225 5 18339924797011566281
15604295 49 18127966607188694432
18336668 15 18114184168303190069
20765182 40 18410294713667225125
20765182 5 18408324363450843773
20771845 165 18129954394429167671
21795232 40 18114449069138782341
445580 37 18410020944325892094
5047190 69 18342731949324158136
59567204 34 18412262843707463121
636775 72 18340203102639574536

> <PUBCHEM_SHAPE_MULTIPOLES>
407.59
23.16
4.74
0.71
45.74
2.58
0.01
12.14
0.85
-7.67
0.07
0.09
0.02
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.88

> <PUBCHEM_SHAPE_VOLUME>
256.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
