REMARK Name = BDB063710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.146 -2.089 1.244 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -2.444 -2.273 2.200 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.930 -2.672 0.973 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.368 -3.373 1.808 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -4.126 2.106 3.137 0.00 0.00 -0.010 C ATOM 6 C LIG 1 -5.011 0.900 3.442 0.00 0.00 +0.108 C ATOM 7 S LIG 1 -4.327 -0.714 2.936 0.00 0.00 -0.131 S ATOM 8 C LIG 1 -3.851 -0.126 1.295 0.00 0.00 +0.169 C ATOM 9 N LIG 1 -2.905 0.944 1.473 0.00 0.00 -0.249 N ATOM 10 C LIG 1 -1.915 0.446 0.706 0.00 0.00 +0.244 C ATOM 11 O LIG 1 -0.836 0.882 0.381 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 -2.718 -0.901 0.546 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 -3.115 2.052 2.232 0.00 0.00 +0.126 C BRANCH 5 15 ATOM 14 C LIG 1 -5.491 3.538 4.690 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -4.426 3.323 3.905 0.00 0.00 -0.001 C ENDBRANCH 5 15 BRANCH 13 16 ATOM 16 C LIG 1 -2.178 3.189 2.011 0.00 0.00 +0.352 C ATOM 17 O LIG 1 -1.505 3.762 2.849 0.00 0.00 -0.244 OA BRANCH 16 18 ATOM 18 OXT LIG 1 -2.180 3.564 0.718 0.00 0.00 -0.476 OA ATOM 19 HXT LIG 1 -1.478 4.245 0.671 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 3 20 ATOM 20 C LIG 1 -0.304 -2.435 -0.343 0.00 0.00 +0.037 A ATOM 21 C LIG 1 0.981 -1.886 -0.387 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.604 -1.646 -1.621 0.00 0.00 -0.010 A ATOM 23 C LIG 1 0.911 -1.967 -2.799 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.362 -2.542 -2.749 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -0.971 -2.782 -1.520 0.00 0.00 +0.013 A BRANCH 22 26 ATOM 26 C LIG 1 2.963 -0.985 -1.655 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 O LIG 1 3.709 -1.445 -2.792 0.00 0.00 -0.486 OA BRANCH 27 28 ATOM 28 C LIG 1 4.961 -0.889 -2.800 0.00 0.00 +0.139 A ATOM 29 C LIG 1 6.069 -1.597 -2.317 0.00 0.00 +0.084 A ATOM 30 CL LIG 1 5.902 -3.175 -1.637 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 7.341 -1.026 -2.376 0.00 0.00 +0.039 A ATOM 32 C LIG 1 7.497 0.244 -2.930 0.00 0.00 +0.019 A ATOM 33 BR LIG 1 9.218 1.023 -3.013 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 6.399 0.945 -3.431 0.00 0.00 +0.019 A ATOM 35 C LIG 1 5.127 0.373 -3.374 0.00 0.00 +0.048 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 3 20 TORSDOF 8