REMARK Name = BDB013454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.317 4.878 0.688 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.241 3.922 0.251 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.507 2.824 -0.585 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.559 1.988 -0.968 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.873 2.177 -0.506 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.110 3.252 0.354 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.069 4.114 0.719 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.889 2.464 -1.097 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.291 1.111 -0.611 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -2.805 0.070 -1.861 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -1.833 0.190 -2.932 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -4.205 0.330 -2.119 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -2.631 -1.550 -1.182 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -3.337 -1.923 -0.042 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -3.279 -3.239 0.423 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -2.466 -4.169 -0.224 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -1.722 -3.788 -1.341 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -4.114 -1.052 0.668 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -3.290 -0.104 1.367 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -3.983 0.145 2.707 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -1.809 -2.482 -1.828 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -3.196 1.207 0.576 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 2.941 1.175 -0.954 0.00 0.00 +0.061 C BRANCH 23 24 ATOM 24 C LIG 1 2.649 -0.213 -0.392 0.00 0.00 -0.019 A ATOM 25 C LIG 1 2.414 -1.293 -1.264 0.00 0.00 +0.039 A ATOM 26 C LIG 1 2.107 -2.534 -0.694 0.00 0.00 +0.132 A ATOM 27 N LIG 1 1.821 -3.757 -1.240 0.00 0.00 -0.128 NA ATOM 28 N LIG 1 1.610 -4.613 -0.241 0.00 0.00 -0.063 NA ATOM 29 N LIG 1 1.772 -3.933 0.915 0.00 0.00 -0.230 N ATOM 30 C LIG 1 1.642 -4.610 2.177 0.00 0.00 +0.176 C ATOM 31 C LIG 1 2.067 -2.619 0.689 0.00 0.00 +0.178 A ATOM 32 N LIG 1 2.280 -1.636 1.589 0.00 0.00 -0.234 NA ATOM 33 C LIG 1 2.558 -0.451 0.990 0.00 0.00 +0.117 A ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 4.394 1.607 -0.669 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 5.394 0.838 -1.503 0.00 0.00 +0.306 C ATOM 36 O LIG 1 5.125 0.177 -2.492 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 6.667 1.002 -1.069 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 6.762 1.572 -0.281 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 5 23 TORSDOF 7