NMPC 1265-Methyl-6,9,12,15,18-heneicosapentaenoate (90382235)
  -OEChem-12162305293D

 58 57  0     0  0  0  0  0  0999 V2000
   -1.7251    1.9020    1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    4.0230    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    2.1695   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    2.7089    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    2.4250   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    2.3925   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213    1.8939   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.6628   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    2.8883    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -0.3392   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -1.5921   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -1.6036    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.1258   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -3.6703    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.5500    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -3.4705    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.4349   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -3.3656    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -2.4166    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    2.2558    2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -1.5741   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    0.7266   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -0.6114   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    0.7060   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.0933   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    2.6303   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    3.7951    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    2.2876    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.0380    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    3.5074   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.8681   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    1.3155   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.5520   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    0.3700   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -0.6161    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    0.0563    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -2.1239   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.3804   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.6411    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -3.0414   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -4.7345    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -3.1544   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.4894    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -4.1228    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -1.5683   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -0.4434   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -3.9907    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   -2.3387    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -2.5132   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    2.5248    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    3.0801    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.3850    3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    1.1003   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    1.4540   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -0.8052   -3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    0.3908   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932    0.0261    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    1.7071   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  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 48  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 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90382235

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.28
11 -0.29
12 0.28
13 -0.29
14 0.28
15 -0.29
16 -0.29
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.28
21 -0.29
22 0.14
23 -0.29
33 0.15
34 0.15
37 0.15
40 0.15
43 0.15
44 0.15
47 0.15
48 0.15
49 0.15
5 0.14
55 0.15
6 0.06
7 -0.29
8 -0.29
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 24 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
05631F9B00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4191

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18196653991226593689
12035759 4 18410285883045678928
12403259 226 17111013093504132770
12788726 201 18200585891888857985
14117953 113 16610247617576434309
14251757 17 18046622584279127754
14840074 17 18056764226774547153
14931854 50 18336818766645877430
15322534 239 18410294705019197047
15322687 12 18115849910859619279
17138139 8 18200018659673785884
25265897 201 16555342864809706347
463206 1 18411420626359197528
5047190 2 18053098428878827149
508706 21 17682107017587819950

> <PUBCHEM_SHAPE_MULTIPOLES>
482.17
9.89
5.73
2.01
3.26
0.44
-0.38
-2.27
5.72
-0.73
-2.89
-2.28
-0.29
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.518

> <PUBCHEM_SHAPE_VOLUME>
295.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
