REMARK Name = BDB047725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.580 0.559 -1.628 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.700 1.940 -1.418 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 3.210 2.682 -1.028 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 0.580 2.768 -1.518 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -0.672 2.233 -1.826 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.822 0.858 -2.050 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.312 0.033 -1.944 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.759 -0.385 -1.503 0.00 0.00 +0.145 C BRANCH 8 10 ATOM 9 C LIG 1 2.193 -1.177 0.775 0.00 0.00 +0.132 C ATOM 10 N LIG 1 3.225 -0.575 -0.103 0.00 0.00 -0.175 NA BRANCH 10 11 ATOM 11 S LIG 1 4.755 -1.335 -0.029 0.00 0.00 +0.061 S ATOM 12 O LIG 1 4.523 -2.760 -0.147 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 5.658 -0.649 -0.928 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 C LIG 1 5.294 -0.978 1.623 0.00 0.00 +0.105 A ATOM 15 C LIG 1 5.552 -2.018 2.519 0.00 0.00 +0.028 A ATOM 16 C LIG 1 5.971 -1.714 3.815 0.00 0.00 +0.002 A ATOM 17 C LIG 1 6.131 -0.382 4.204 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.877 0.652 3.301 0.00 0.00 +0.002 A ATOM 19 C LIG 1 5.458 0.357 2.005 0.00 0.00 +0.028 A ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 20 ATOM 20 C LIG 1 -2.185 0.238 -2.365 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 -3.064 0.188 -1.114 0.00 0.00 -0.037 A ATOM 22 C LIG 1 -2.921 -0.911 -0.239 0.00 0.00 +0.036 A ATOM 23 C LIG 1 -3.698 -0.974 0.927 0.00 0.00 +0.113 A ATOM 24 N LIG 1 -3.745 -1.919 1.916 0.00 0.00 -0.129 NA ATOM 25 N LIG 1 -4.645 -1.531 2.811 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 -5.153 -0.356 2.391 0.00 0.00 -0.247 N ATOM 27 C LIG 1 -6.163 0.297 3.179 0.00 0.00 +0.175 C ATOM 28 C LIG 1 -4.595 0.048 1.208 0.00 0.00 +0.089 A ATOM 29 C LIG 1 -4.765 1.155 0.375 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -3.978 1.205 -0.786 0.00 0.00 +0.006 A ENDBRANCH 20 21 BRANCH 20 31 ATOM 31 C LIG 1 -2.820 0.894 -3.602 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -4.068 0.182 -4.034 0.00 0.00 +0.306 C ATOM 33 O LIG 1 -5.187 0.667 -4.080 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.850 -1.086 -4.423 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -4.737 -1.415 -4.683 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 20 31 ENDBRANCH 6 20 TORSDOF 9