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@@ -1,40 +1,44 @@
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-HEADER NONAME 22-Apr-10 NONE 1
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-TITLE NONE 2
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-AUTHOR Chemical Structure Services at http://cactus.nci.nih.gov NONE 3
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-REVDAT 1 22-Apr-10 0 NONE 4
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-ATOM 1 C 0 2.154 1.017 -0.012 0.00 0.00 C+0
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-ATOM 2 C 0 -0.545 1.675 0.087 0.00 0.00 C+0
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-ATOM 3 C 0 1.761 2.338 0.015 0.00 0.00 C+0
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-ATOM 4 C 0 0.416 2.666 0.064 0.00 0.00 C+0
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-ATOM 5 C 0 -3.466 -1.377 0.133 0.00 0.00 C+0
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-ATOM 6 C 0 1.192 0.004 0.010 0.00 0.00 C+0
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-ATOM 7 C 0 -0.168 0.341 0.060 0.00 0.00 C+0
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-ATOM 8 O 0 0.765 -2.290 -0.001 0.00 0.00 O+0
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-ATOM 9 O 0 -2.733 0.825 -0.277 0.00 0.00 O+0
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-ATOM 10 O 0 2.912 -1.731 -0.067 0.00 0.00 O+0
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-ATOM 11 C 0 1.604 -1.411 -0.019 0.00 0.00 C+0
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-ATOM 12 C 0 -2.411 -0.315 -0.036 0.00 0.00 C+0
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-ATOM 13 O 0 -1.112 -0.634 0.081 0.00 0.00 O+0
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-ATOM 14 H 0 3.183 -2.659 -0.086 0.00 0.00 H+0
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-ATOM 15 H 0 3.203 0.765 -0.054 0.00 0.00 H+0
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-ATOM 16 H 0 -1.591 1.939 0.125 0.00 0.00 H+0
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-ATOM 17 H 0 2.506 3.120 -0.002 0.00 0.00 H+0
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-ATOM 18 H 0 0.118 3.704 0.085 0.00 0.00 H+0
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-ATOM 19 H 0 -3.762 -1.431 1.181 0.00 0.00 H+0
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-ATOM 20 H 0 -4.334 -1.127 -0.477 0.00 0.00 H+0
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-ATOM 21 H 0 -3.066 -2.340 -0.182 0.00 0.00 H+0
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-CONECT 1 6 3 15 0 NONE 26
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-CONECT 2 7 4 16 0 NONE 27
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-CONECT 3 1 4 17 0 NONE 28
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-CONECT 4 2 3 18 0 NONE 29
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-CONECT 5 12 19 20 21 NONE 30
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-CONECT 6 7 1 11 0 NONE 31
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-CONECT 7 6 2 13 0 NONE 32
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-CONECT 8 11 0 0 0 NONE 33
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-CONECT 9 12 0 0 0 NONE 34
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-CONECT 10 11 14 0 0 NONE 35
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-CONECT 11 6 10 8 0 NONE 36
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-CONECT 12 13 5 9 0 NONE 37
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-CONECT 13 7 12 0 0 NONE 38
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-END NONE 39
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-
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+HEADER
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+HETATM 1 C UNK 0001 -0.778 -3.342 -0.910
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+HETATM 2 O UNK 0001 -1.251 -3.633 -1.994
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+HETATM 3 O UNK 0001 -0.469 -4.239 0.048
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+HETATM 4 C UNK 0001 -0.569 -1.952 -0.480
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+HETATM 5 C UNK 0001 -1.706 -1.156 -0.297
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+HETATM 6 C UNK 0001 -1.565 0.180 0.087
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+HETATM 7 C UNK 0001 -0.294 0.725 0.273
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+HETATM 8 C UNK 0001 0.843 -0.060 0.075
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+HETATM 9 C UNK 0001 0.703 -1.401 -0.291
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+HETATM 10 O UNK 0001 1.883 -2.113 -0.531
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+HETATM 11 C UNK 0001 2.213 -2.986 0.497
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+HETATM 12 C UNK 0001 3.539 -3.621 0.208
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+HETATM 13 O UNK 0001 1.510 -3.239 1.470
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+HETATM 14 H UNK 0001 -0.081 -3.852 0.870
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+HETATM 15 H UNK 0001 -2.698 -1.572 -0.462
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+HETATM 16 H UNK 0001 -2.449 0.799 0.229
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+HETATM 17 H UNK 0001 -0.189 1.769 0.561
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+HETATM 18 H UNK 0001 1.830 0.376 0.201
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+HETATM 19 H UNK 0001 4.294 -2.847 0.047
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+HETATM 20 H UNK 0001 3.844 -4.225 1.067
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+HETATM 21 H UNK 0001 3.456 -4.267 -0.669
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+CONECT 1 2 3 4
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+CONECT 2 1
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+CONECT 3 1 14
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+CONECT 4 1 5 9
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+CONECT 5 4 6 15
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+CONECT 6 5 7 16
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+CONECT 7 6 8 17
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+CONECT 8 7 9 18
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+CONECT 9 4 8 10
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+CONECT 10 9 11
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+CONECT 11 10 12 13
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+CONECT 12 11 19 20 21
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+CONECT 13 11
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+CONECT 14 3
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+CONECT 15 5
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+CONECT 16 6
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+CONECT 17 7
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+CONECT 18 8
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+CONECT 19 12
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+CONECT 20 12
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+CONECT 21 12
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+END
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