Showing structure for FDB023626 (6-trans-12-epi-Leukotriene B4)

3246867
  -OEChem-10181911323D

56 55  0     1  0  0  0  0  0999 V2000
    4.0809    3.9316    0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    2.6136   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -3.0268   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -2.5375   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -3.3955   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -2.3827    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585   -3.2812   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    1.6455    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -2.6094    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    0.2326   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.6536   -0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6112   -1.9983   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.7517   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736    0.2156   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.7058    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -1.0614    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    1.4629    0.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2916    2.4029    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.6589   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -2.1720   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    2.3088   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    1.7537    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    2.0681    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    1.9744   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -3.3233   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -4.4050    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -2.4040    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.3723    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -4.1125   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -3.4041    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    1.6151    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389    2.0081   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -3.6506    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -2.4779   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    0.2646   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.1356    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.7490   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -1.8441   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441   -0.4411   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963   -0.7545    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    0.2136   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322    0.2680   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024   -1.2172    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -1.8516    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -1.9234    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.6548    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.4090    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    2.2951    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    1.7485   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.4154   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    4.5910    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    1.6702    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.9715    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962    3.3870    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.0718   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -3.9520   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  1  0  0  0  0
  2 54  1  0  0  0  0
  3 20  1  0  0  0  0
  3 56  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  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  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  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 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  2  3  0  0  0
 12 38  1  0  0  0  0
 13 20  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  3  0  0  0
 18 48  1  0  0  0  0
 19 22  2  3  0  0  0
 19 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  3  0  0  0
 23 53  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3246867

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 0.42
12 -0.29
13 0.06
14 0.14
16 -0.29
17 0.42
18 -0.29
19 -0.29
2 -0.68
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
38 0.15
4 -0.57
43 0.15
48 0.15
49 0.15
50 0.15
51 0.4
52 0.15
53 0.15
54 0.4
55 0.15
56 0.5
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 6 7 9 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00318B1300000001

> <PUBCHEM_MMFF94_ENERGY>
14.4388

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10838868 158 17681568252373930723
10864689 126 17906177252194149134
11513181 2 18198904897239449142
11756154 67 18338522911792017182
13533116 47 18343864407683322504
14289585 56 17095512981454725773
15001296 14 18188481475489019681
15019793 15 18268708484029992310
15183329 4 18338799034353253403
15322534 239 18260267481602375979
15799311 1 18266757920215915452
19958102 18 18334849563275252141
20721686 56 18335705009614315523
21279426 13 18408882957996118935
338550 245 18188493582949306861
3459 83 18412546526402865539
4073 2 18267584783230787992
6437827 68 18411699902248718959
7970288 3 18195244409036097686

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
16.19
5.5
0.85
5.45
1.17
-0.12
2.97
2.4
1.68
-0.02
0.11
0.31
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.552

> <PUBCHEM_SHAPE_VOLUME>
288.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI