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
|
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
-1.9796 -0.1365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 -0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 0.1365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
M END
$$$$
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
1.5000 0.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.6495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4
2 3 2 0
3 4 1 0
M END
$$$$
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
-1.9796 -0.1365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 -0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 0.1365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
M END
$$$$
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
1.5000 0.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.6495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
M END
$$$$
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
-0.0483 1.4992 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 0.0483 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 -1.4992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 -0.0483 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 6
2 4 1 0
2 5 1 0
M END
$$$$
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
-0.0483 1.4992 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 0.0483 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 -1.4992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 -0.0483 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 1
2 4 1 0
2 5 1 0
M END
$$$$
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
-0.1132 1.4957 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 -1.4957 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4957 -0.1132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.1132 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
M END
$$$$
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