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HEADER Diacetylmorphine: Heroin, an opiate
COMPND al3084
AUTHOR Created by Dave Woodcock at Okanagan University College
AUTHOR email:woodcock@okanagan.bc.ca
AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6
HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00
HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00
HETATM 3 C 1 2.108 1.210 0.000 1.00 0.00
HETATM 4 C 1 1.452 2.447 -0.065 1.00 0.00
HETATM 5 C 1 0.055 2.457 -0.018 1.00 0.00
HETATM 6 C 1 -0.624 1.244 0.041 1.00 0.00
HETATM 7 C 1 -2.081 1.501 -0.201 1.00 0.00
HETATM 8 C 1 -2.725 0.343 -0.973 1.00 0.00
HETATM 9 C 1 -2.367 -0.953 -0.210 1.00 0.00
HETATM 10 C 1 -0.836 -1.236 -0.253 1.00 0.00
HETATM 11 C 1 -1.913 2.852 -0.934 1.00 0.00
HETATM 12 C 1 -2.752 1.623 1.177 1.00 0.00
HETATM 13 C 1 -2.503 0.306 1.943 1.00 0.00
HETATM 14 N 1 -2.936 -0.856 1.147 1.00 0.00
HETATM 15 C 1 -2.820 -2.103 1.920 1.00 0.00
HETATM 16 H 1 -3.807 0.473 -0.972 1.00 0.00
HETATM 17 C 1 -2.256 0.283 -2.408 1.00 0.00
HETATM 18 C 1 -1.948 1.398 -3.085 1.00 0.00
HETATM 19 C 1 -1.494 2.675 -2.413 1.00 0.00
HETATM 20 H 1 -2.820 3.452 -0.859 1.00 0.00
HETATM 21 O 1 -0.799 3.480 -0.318 1.00 0.00
HETATM 22 H 1 -1.885 3.520 -2.982 1.00 0.00
HETATM 23 O 1 -0.083 2.674 -2.462 1.00 0.00
HETATM 24 O 1 2.142 3.620 -0.142 1.00 0.00
HETATM 25 H 1 1.942 -0.945 -0.044 1.00 0.00
HETATM 26 H 1 3.198 1.180 -0.006 1.00 0.00
HETATM 27 H 1 -2.866 -1.782 -0.712 1.00 0.00
HETATM 28 H 1 -0.588 -1.599 -1.250 1.00 0.00
HETATM 29 H 1 -0.574 -2.010 0.465 1.00 0.00
HETATM 30 H 1 -3.823 1.785 1.052 1.00 0.00
HETATM 31 H 1 -2.320 2.456 1.731 1.00 0.00
HETATM 32 H 1 -3.068 0.334 2.874 1.00 0.00
HETATM 33 H 1 -1.444 0.211 2.184 1.00 0.00
HETATM 34 H 1 -3.492 -2.057 2.778 1.00 0.00
HETATM 35 H 1 -1.799 -2.234 2.280 1.00 0.00
HETATM 36 H 1 -3.099 -2.953 1.298 1.00 0.00
HETATM 37 H 1 -2.414 -0.639 -2.967 1.00 0.00
HETATM 38 H 1 -1.797 1.313 -4.161 1.00 0.00
HETATM 39 C 1 3.076 3.567 -1.091 1.00 0.00
HETATM 40 O 1 2.786 3.826 -2.230 1.00 0.00
HETATM 41 C 1 4.523 3.509 -0.695 1.00 0.00
HETATM 42 H 1 5.012 2.691 -1.224 1.00 0.00
HETATM 43 H 1 4.600 3.345 0.380 1.00 0.00
HETATM 44 H 1 5.008 4.450 -0.954 1.00 0.00
HETATM 45 C 1 0.390 3.733 -3.117 1.00 0.00
HETATM 46 O 1 0.845 3.595 -4.223 1.00 0.00
HETATM 47 C 1 0.417 5.083 -2.459 1.00 0.00
HETATM 48 H 1 1.199 5.692 -2.913 1.00 0.00
HETATM 49 H 1 0.619 4.970 -1.395 1.00 0.00
HETATM 50 H 1 -0.547 5.574 -2.594 1.00 0.00
CONECT 1 2 2 6 10
CONECT 2 1 1 3 25
CONECT 3 2 4 4 26
CONECT 4 3 3 5 24
CONECT 5 4 6 6 21
CONECT 6 1 5 5 7
CONECT 7 6 8 11 12
CONECT 8 7 9 16 17
CONECT 9 8 10 14 27
CONECT 10 1 9 28 29
CONECT 11 7 19 20 21
CONECT 12 7 13 30 31
CONECT 13 12 14 32 33
CONECT 14 9 13 15
CONECT 15 14 34 35 36
CONECT 16 8
CONECT 17 8 18 18 37
CONECT 18 17 17 19 38
CONECT 19 11 18 22 23
CONECT 20 11
CONECT 21 5 11
CONECT 22 19
CONECT 23 19 45
CONECT 24 4 39
CONECT 25 2
CONECT 26 3
CONECT 27 9
CONECT 28 10
CONECT 29 10
CONECT 30 12
CONECT 31 12
CONECT 32 13
CONECT 33 13
CONECT 34 15
CONECT 35 15
CONECT 36 15
CONECT 37 17
CONECT 38 18
CONECT 39 24 40 40 41
CONECT 40 39 39
CONECT 41 39 42 43 44
CONECT 42 41
CONECT 43 41
CONECT 44 41
CONECT 45 23 46 46 47
CONECT 46 45 45
CONECT 47 45 48 49 50
CONECT 48 47
CONECT 49 47
CONECT 50 47
MASTER 0 0 0 0 0 0 0 0 50 0 50 0
END
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