REMARK Name = BDB059573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.773 -1.341 0.123 0.00 0.00 +0.102 A ATOM 2 C LIG 1 -0.471 -1.804 -0.093 0.00 0.00 +0.153 A ATOM 3 C LIG 1 0.556 -1.422 0.773 0.00 0.00 +0.090 A ATOM 4 C LIG 1 0.292 -0.563 1.839 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -0.994 -0.038 2.049 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -2.020 -0.445 1.175 0.00 0.00 +0.022 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.266 0.924 3.180 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -1.901 2.266 2.897 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -0.459 2.196 3.295 0.00 0.00 +0.009 C ENDBRANCH 5 7 BRANCH 1 11 ATOM 10 O LIG 1 -2.587 -2.115 -1.943 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -2.845 -1.771 -0.799 0.00 0.00 +0.340 C BRANCH 11 12 ATOM 12 O LIG 1 -4.081 -1.820 -0.270 0.00 0.00 -0.477 OA ATOM 13 H LIG 1 -4.139 -1.717 0.698 0.00 0.00 +0.295 HD ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 O LIG 1 -0.128 -2.623 -1.144 0.00 0.00 -0.504 OA ATOM 15 H LIG 1 -0.894 -2.678 -1.763 0.00 0.00 +0.292 HD ENDBRANCH 2 14 BRANCH 3 16 ATOM 16 N LIG 1 1.889 -1.864 0.495 0.00 0.00 -0.213 N ATOM 17 H LIG 1 1.916 -2.708 -0.086 0.00 0.00 +0.174 HD BRANCH 16 18 ATOM 18 S LIG 1 2.989 -0.717 -0.085 0.00 0.00 +0.076 S ATOM 19 O LIG 1 4.125 -1.441 -0.610 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 3.158 0.324 0.912 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 2.143 0.025 -1.456 0.00 0.00 +0.152 A ATOM 22 C LIG 1 1.505 1.264 -1.337 0.00 0.00 +0.162 A ATOM 23 C LIG 1 0.808 1.772 -2.442 0.00 0.00 +0.085 A ATOM 24 CL LIG 1 -0.040 3.276 -2.355 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 0.774 1.070 -3.650 0.00 0.00 +0.039 A ATOM 26 C LIG 1 1.443 -0.146 -3.758 0.00 0.00 +0.021 A ATOM 27 BR LIG 1 1.403 -1.096 -5.391 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 2.133 -0.674 -2.671 0.00 0.00 +0.048 A BRANCH 22 29 ATOM 29 O LIG 1 1.506 2.008 -0.187 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 2.166 1.667 0.456 0.00 0.00 +0.292 HD ENDBRANCH 22 29 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 3 16 TORSDOF 8