NMPC 154-2,2-Dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane (5367592)
  -OEChem-10102316593D

 78 78  0     1  0  0  0  0  0999 V2000
    6.2672    1.6006    0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.2614   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    1.0269    0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8459    1.6882   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -0.7619    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.1174   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.7287   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    0.0766    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.2533    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    1.0219    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.9809    2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -2.2275    1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -3.0268    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -2.4667   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -4.4271    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -3.0756   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -2.3150   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.8845   -2.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.5959   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    2.4253   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    2.1292    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    2.6534    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    0.1662   -2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.9702   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    2.0284    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    4.0561    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    1.1259    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -0.2123    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -0.9799    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -1.0605   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.7709    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    2.1592   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    2.5124    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -0.5975    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408   -1.7624    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -0.7501    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765   -0.0991   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   -0.7098   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    1.0191   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    1.2770   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -0.0474   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.9025    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    1.3934    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.8845    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.5794    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -1.4348    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -2.9350    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -2.7660    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -1.2628    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.4529   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -4.9318    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -5.0504   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -4.4108    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -4.1223   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -3.0728   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -2.3742   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -2.8130   -3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.7156   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    1.6571   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    2.0375   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    3.4719   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    2.3761   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    1.1492    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    2.7965    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -0.0032   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    0.9699   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    1.6865    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    3.0170    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    4.0389   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    4.6148    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    4.6375   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    1.6311   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.3849    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -1.7756    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -1.4467    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -1.7994   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -0.4571   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740   -1.5876   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 23  2  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 24  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  2  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367592

> <PUBCHEM_CONFORMER_RMSD>
2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.3
10 0.14
11 0.14
12 0.14
13 -0.28
14 -0.29
15 0.14
16 0.14
17 0.14
18 -0.29
19 0.14
2 -0.04
20 0.14
21 0.14
22 -0.28
23 -0.29
24 -0.29
25 0.14
26 0.14
27 -0.29
28 -0.28
29 0.14
3 -0.05
30 0.14
31 0.1
4 0.09
42 0.15
5 0.09
50 0.15
58 0.15
6 0.09
65 0.15
66 0.15
7 0.14
72 0.15
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 10 hydrophobe
1 15 hydrophobe
1 26 hydrophobe
3 2 5 6 hydrophobe
3 28 29 30 hydrophobe
4 14 16 17 18 hydrophobe
4 19 20 23 24 hydrophobe
4 21 22 25 27 hydrophobe
4 9 11 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E72800000002

> <PUBCHEM_MMFF94_ENERGY>
28.6213

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10079526 769 17315361581474984038
11112662 9 18271818908204111165
11244481 83 17196303920083218751
12156800 1 17976580304781602527
12166972 35 10882276165508734841
14840074 17 17530972405292723900
15297060 5 17917717911740895219
15406563 42 16661192647578800151
35225 105 17988628702012422973
3610482 184 18335996362888732516
460360 51 17096903834253043442
469060 322 16515682285914817790
4918590 53 12179836222665141700
4918855 1 18266183833470571318
563151 248 18273218586342538494
59755656 520 18409731746945267936
9896288 288 18197220252310617936

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
12.74
4.54
2.85
19.15
1.79
2.04
-4.75
-3.14
-3.65
-0.31
-1.95
0.62
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1178.499

> <PUBCHEM_SHAPE_VOLUME>
373.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
