REMARK Name = BDB002510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.005 1.159 2.698 0.00 0.00 +0.172 A ATOM 2 N LIG 1 0.625 2.470 2.839 0.00 0.00 -0.301 N ATOM 3 H LIG 1 0.151 2.757 3.679 0.00 0.00 +0.171 HD ATOM 4 C LIG 1 0.762 3.399 1.833 0.00 0.00 +0.263 A ATOM 5 O LIG 1 0.397 4.562 1.938 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 1.379 2.851 0.659 0.00 0.00 +0.103 A ATOM 7 C LIG 1 1.751 3.374 -0.576 0.00 0.00 +0.150 A ATOM 8 N LIG 1 2.331 2.458 -1.354 0.00 0.00 -0.172 NA ATOM 9 N LIG 1 2.326 1.302 -0.613 0.00 0.00 -0.214 N ATOM 10 C LIG 1 1.738 1.522 0.633 0.00 0.00 +0.171 A ATOM 11 N LIG 1 1.556 0.631 1.649 0.00 0.00 -0.204 NA ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 2.899 0.111 -1.159 0.00 0.00 +0.068 A ATOM 13 C LIG 1 3.426 0.141 -2.464 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.003 -1.002 -3.028 0.00 0.00 +0.022 A ATOM 15 C LIG 1 4.051 -2.183 -2.294 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.759 -3.590 -2.983 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.531 -2.230 -1.002 0.00 0.00 +0.022 A ATOM 18 C LIG 1 2.961 -1.086 -0.432 0.00 0.00 +0.029 A ENDBRANCH 9 12 BRANCH 1 19 ATOM 19 S LIG 1 0.646 0.196 4.097 0.00 0.00 -0.078 S BRANCH 19 20 ATOM 20 C LIG 1 -0.442 -1.019 3.272 0.00 0.00 +0.173 C BRANCH 20 22 ATOM 21 O LIG 1 -2.091 0.689 2.938 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -1.530 -0.304 2.464 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -1.808 -0.829 1.194 0.00 0.00 -0.270 N ATOM 24 C LIG 1 -2.327 -0.020 0.119 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -2.767 -0.627 -1.078 0.00 0.00 -0.026 A ATOM 26 C LIG 1 -3.206 0.164 -2.156 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.235 1.551 -2.057 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.812 2.160 -0.883 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.726 -2.118 -1.280 0.00 0.00 +0.038 C ATOM 30 C LIG 1 -2.678 -2.851 0.046 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -2.358 1.383 0.188 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -1.579 -2.250 0.906 0.00 0.00 +0.114 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 4