REMARK Name = BDB002052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.400 -2.137 -1.827 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -0.356 -1.003 -0.899 0.00 0.00 -0.171 NA ENDROOT BRANCH 2 3 ATOM 3 S LIG 1 -0.996 -1.107 0.647 0.00 0.00 +0.062 S ATOM 4 O LIG 1 -0.875 -2.479 1.080 0.00 0.00 -0.153 OA ATOM 5 O LIG 1 -0.390 -0.010 1.378 0.00 0.00 -0.153 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.725 -0.754 0.507 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.503 -0.671 1.669 0.00 0.00 +0.067 A ATOM 8 CL LIG 1 -2.880 -0.904 3.262 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -4.871 -0.388 1.567 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.462 -0.190 0.318 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -4.683 -0.278 -0.832 0.00 0.00 +0.043 A ATOM 12 CL LIG 1 -5.405 -0.036 -2.374 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -3.320 -0.559 -0.747 0.00 0.00 +0.050 A ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 14 ATOM 14 C LIG 1 -0.031 0.314 -1.478 0.00 0.00 +0.205 C BRANCH 14 15 ATOM 15 C LIG 1 1.458 0.616 -1.349 0.00 0.00 +0.233 C ATOM 16 N LIG 1 1.870 0.776 -0.038 0.00 0.00 -0.283 N ATOM 17 H LIG 1 1.162 0.610 0.682 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 2.162 0.711 -2.351 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 3.164 1.080 0.430 0.00 0.00 +0.052 A ATOM 20 C LIG 1 3.374 1.149 1.808 0.00 0.00 +0.134 A ATOM 21 N LIG 1 4.562 1.437 2.394 0.00 0.00 -0.261 NA ATOM 22 C LIG 1 5.599 1.667 1.564 0.00 0.00 +0.111 A ATOM 23 C LIG 1 5.500 1.623 0.184 0.00 0.00 +0.021 A ATOM 24 C LIG 1 4.262 1.326 -0.389 0.00 0.00 +0.026 A ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 5