REMARK Name = BDB030008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.888 0.739 0.014 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.121 0.706 1.021 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.164 0.984 -0.801 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.108 0.710 -1.786 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 3.352 0.878 -0.101 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.374 0.867 1.129 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.613 0.767 -0.880 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.639 0.753 -2.274 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.495 0.834 -2.973 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.851 0.652 -2.953 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.884 0.638 -4.676 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 7.049 0.561 -2.246 0.00 0.00 +0.033 A ATOM 13 C LIG 1 7.050 0.569 -0.844 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.824 0.673 -0.170 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 8.317 0.471 -0.134 0.00 0.00 +0.089 A ATOM 16 N LIG 1 9.533 0.429 -0.781 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 10.437 0.339 0.168 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.858 0.321 1.401 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.555 0.226 2.658 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.504 0.405 1.231 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.072 -0.702 -0.418 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.311 -0.913 -1.831 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.427 -1.690 0.574 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.626 -0.189 -0.175 0.00 0.00 +0.192 C BRANCH 24 27 ATOM 25 C LIG 1 -3.321 -3.679 -0.177 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -2.824 -2.374 0.450 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -2.622 -1.272 -0.616 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -4.026 -0.674 -0.746 0.00 0.00 +0.116 C ATOM 29 N LIG 1 -4.618 -0.844 0.566 0.00 0.00 -0.267 N ATOM 30 C LIG 1 -5.792 -0.275 0.990 0.00 0.00 +0.403 C ATOM 31 O LIG 1 -6.269 -0.465 2.101 0.00 0.00 -0.226 OA ATOM 32 C LIG 1 -3.876 -1.776 1.389 0.00 0.00 +0.114 C BRANCH 30 33 ATOM 33 O LIG 1 -6.339 0.511 0.029 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.589 1.210 0.259 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -8.742 0.228 0.498 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -7.457 2.228 1.396 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.855 1.969 -1.050 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8