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
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C -1.106200 0.250000 0.000000 0
M V30 2 C -1.106200 1.887500 0.000000 0
M V30 3 C -0.406100 0.654400 0.000000 0
M V30 4 C -1.793500 0.654400 0.000000 0
M V30 5 O -1.793500 1.479300 0.000000 0
M V30 6 O -0.406100 1.479300 0.000000 0
M V30 7 C -1.097900 -0.570800 0.000000 0
M V30 8 C 1.018900 -1.837500 0.000000 0
M V30 9 C 0.293600 -2.237300 0.000000 0
M V30 10 C 1.031300 -1.012500 0.000000 0
M V30 11 C -0.393700 -0.987300 0.000000 0
M V30 12 C -0.518600 2.475000 0.000000 0
M V30 13 C -0.406100 -1.812200 0.000000 0
M V30 14 C 0.318800 -0.587400 0.000000 0
M V30 15 O 0.281200 0.250000 0.000000 0
M V30 16 O -2.481000 0.250000 0.000000 0
M V30 17 Br 0.281200 -3.062300 0.000000 0
M V30 18 O 1.718600 -2.262200 0.000000 0
M V30 19 C -1.693700 2.475000 0.000000 0
M V30 20 O 1.743800 -0.612300 0.000000 0
M V30 21 C 0.064500 3.062300 0.000000 0
M V30 22 C 0.064500 1.899900 0.000000 0
M V30 23 C -1.106200 3.062300 0.000000 0
M V30 24 C 1.756200 0.212700 0.000000 0
M V30 25 C 2.481000 0.612600 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 1
M V30 2 1 4 1
M V30 3 2 7 1
M V30 4 1 2 5
M V30 5 1 12 2
M V30 6 1 19 2
M V30 7 1 2 6
M V30 8 1 6 3
M V30 9 2 15 3
M V30 10 1 5 4
M V30 11 2 16 4
M V30 12 1 11 7
M V30 13 2 8 10
M V30 14 1 18 8
M V30 15 1 9 8
M V30 16 2 9 13
M V30 17 1 17 9
M V30 18 1 10 14
M V30 19 1 20 10
M V30 20 1 13 11
M V30 21 2 14 11
M V30 22 1 21 12
M V30 23 1 22 12
M V30 24 1 23 12
M V30 25 1 24 20
M V30 26 1 25 24
M V30 END BOND
M V30 END CTAB
M END
|