1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 45 49 0 0 1
M V30 BEGIN ATOM
M V30 1 C 2.500600 0.206100 0.000000 0
M V30 2 N 1.786100 -0.206100 0.000000 0
M V30 3 C 1.071600 0.206100 0.000000 0
M V30 4 C 0.357200 -0.206100 0.000000 0
M V30 5 C -0.357200 0.206100 0.000000 0
M V30 6 C -1.071600 -0.206100 0.000000 0
M V30 7 N -1.786100 0.206100 0.000000 0
M V30 8 C -1.786100 1.031300 0.000000 0
M V30 9 C -2.500600 1.443800 0.000000 0
M V30 10 C -3.215000 1.031300 0.000000 0
M V30 11 C -3.215000 0.206100 0.000000 0
M V30 12 C -2.500600 -0.206100 0.000000 0
M V30 13 C -3.929600 1.443800 0.000000 0
M V30 14 C -3.929600 2.268600 0.000000 0
M V30 15 S -3.215000 2.681100 0.000000 0
M V30 16 C -2.500600 2.268600 0.000000 0
M V30 17 O -3.215000 3.506300 0.000000 0
M V30 18 C -4.644100 2.681100 0.000000 0
M V30 19 C -5.358400 2.268600 0.000000 0
M V30 20 C -5.358400 1.443800 0.000000 0
M V30 21 C -4.644100 1.031300 0.000000 0
M V30 22 C 0.357200 -1.031300 0.000000 0
M V30 23 C -0.357200 -1.443800 0.000000 0
M V30 24 C -0.357200 -2.268600 0.000000 0
M V30 25 Cl -1.071600 -2.681100 0.000000 0
M V30 26 C 0.357200 -2.681100 0.000000 0
M V30 27 Cl 0.357200 -3.506300 0.000000 0
M V30 28 C 1.071600 -2.268600 0.000000 0
M V30 29 C 1.071600 -1.443800 0.000000 0
M V30 30 C 1.786100 -1.031300 0.000000 0
M V30 31 O 2.500600 1.031300 0.000000 0
M V30 32 C 3.215000 -0.206100 0.000000 0
M V30 33 C 3.929600 0.206100 0.000000 0
M V30 34 C 4.644100 -0.206100 0.000000 0
M V30 35 C 4.644100 -1.031300 0.000000 0
M V30 36 C 3.929600 -1.443800 0.000000 0
M V30 37 C 3.929600 -2.268600 0.000000 0
M V30 38 N 3.929600 -3.093800 0.000000 0
M V30 39 C 3.215000 -1.031300 0.000000 0
M V30 40 C 2.500600 -1.443800 0.000000 0
M V30 41 C 2.500600 -2.268600 0.000000 0
M V30 42 C 5.358400 0.206100 0.000000 0
M V30 43 C 5.358400 1.031300 0.000000 0
M V30 44 C 4.644100 1.443800 0.000000 0
M V30 45 C 3.929600 1.031300 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 9 10
M V30 10 1 10 11
M V30 11 1 11 12
M V30 12 1 7 12
M V30 13 1 10 13
M V30 14 2 13 14
M V30 15 1 14 15
M V30 16 1 15 16
M V30 17 2 15 17
M V30 18 1 14 18
M V30 19 2 18 19
M V30 20 1 19 20
M V30 21 2 20 21
M V30 22 1 13 21
M V30 23 1 4 22 CFG=1
M V30 24 2 22 23
M V30 25 1 23 24
M V30 26 1 24 25
M V30 27 2 24 26
M V30 28 1 26 27
M V30 29 1 26 28
M V30 30 2 28 29
M V30 31 1 22 29
M V30 32 1 2 30
M V30 33 2 1 31
M V30 34 1 1 32
M V30 35 1 32 33
M V30 36 2 33 34
M V30 37 1 34 35
M V30 38 2 35 36
M V30 39 1 36 37
M V30 40 3 37 38
M V30 41 1 36 39
M V30 42 2 32 39
M V30 43 1 39 40
M V30 44 1 40 41
M V30 45 1 34 42
M V30 46 2 42 43
M V30 47 1 43 44
M V30 48 2 44 45
M V30 49 1 33 45
M V30 END BOND
M V30 END CTAB
M END
|