REMARK Name = BDB005667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.512 0.217 -0.607 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.705 -0.328 -0.162 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.625 0.704 -0.357 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.953 0.560 0.038 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -4.268 -0.654 0.615 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -3.398 -1.681 0.795 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.047 1.782 -0.969 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.104 -1.550 0.395 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.791 1.458 -1.144 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.642 -0.913 1.075 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.938 -2.103 1.615 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.311 -2.879 1.748 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.237 -2.070 1.938 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.874 -2.974 2.451 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.738 -0.837 1.591 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.646 -0.102 1.021 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.276 -2.732 0.561 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.821 -3.481 -0.532 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.046 -4.618 -0.319 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.538 -5.534 -1.647 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.245 -4.987 0.984 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.188 -4.305 2.070 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.948 -3.208 1.831 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.161 2.192 -1.776 0.00 0.00 -0.289 N ATOM 25 C LIG 1 0.019 2.228 -3.278 0.00 0.00 +0.180 C ATOM 26 C LIG 1 0.229 3.701 -3.663 0.00 0.00 +0.033 C ATOM 27 C LIG 1 0.967 4.291 -2.477 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.309 3.579 -1.306 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 1.014 1.305 -4.001 0.00 0.00 +0.408 C ATOM 30 F LIG 1 0.867 1.391 -5.345 0.00 0.00 -0.169 F ATOM 31 F LIG 1 2.300 1.611 -3.714 0.00 0.00 -0.169 F ATOM 32 F LIG 1 0.820 0.006 -3.664 0.00 0.00 -0.169 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.817 -0.366 -0.523 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.773 1.046 3.056 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.210 0.485 1.749 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.165 1.435 1.134 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.739 0.999 1.456 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.418 -0.402 0.897 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.661 -1.317 0.891 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.657 -0.933 1.978 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 6