REMARK Name = BDB013449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.862 0.396 -0.989 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.460 0.270 -2.326 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 1.576 0.395 -3.638 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 -0.880 0.033 -2.644 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -1.839 -0.071 -1.635 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -1.479 0.095 -0.292 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.129 0.340 0.012 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.308 0.628 -0.591 0.00 0.00 +0.146 C BRANCH 8 20 ATOM 9 C LIG 1 4.294 -3.491 0.278 0.00 0.00 +0.053 C ATOM 10 C LIG 1 4.252 -1.995 0.586 0.00 0.00 +0.186 C ATOM 11 O LIG 1 4.955 -1.333 -0.471 0.00 0.00 -0.486 OA ATOM 12 C LIG 1 5.666 -0.223 -0.110 0.00 0.00 +0.147 A ATOM 13 C LIG 1 5.309 0.767 0.808 0.00 0.00 +0.147 A ATOM 14 C LIG 1 6.165 1.861 1.030 0.00 0.00 +0.032 A ATOM 15 C LIG 1 7.369 1.971 0.335 0.00 0.00 +0.002 A ATOM 16 C LIG 1 7.717 0.999 -0.596 0.00 0.00 +0.004 A ATOM 17 S LIG 1 3.765 0.797 1.679 0.00 0.00 +0.065 S ATOM 18 O LIG 1 3.945 0.033 2.895 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 3.330 2.179 1.734 0.00 0.00 -0.153 OA ATOM 20 N LIG 1 2.667 -0.025 0.697 0.00 0.00 -0.169 NA ATOM 21 C LIG 1 6.867 -0.085 -0.820 0.00 0.00 +0.047 A ATOM 22 C LIG 1 2.797 -1.509 0.621 0.00 0.00 +0.154 C ENDBRANCH 8 20 ENDBRANCH 1 8 BRANCH 6 23 ATOM 23 C LIG 1 -2.485 -0.056 0.850 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.897 0.434 0.511 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -5.013 -0.419 0.435 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -6.273 0.114 0.115 0.00 0.00 +0.113 A ATOM 27 N LIG 1 -7.490 -0.499 -0.021 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -8.386 0.428 -0.333 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -7.742 1.608 -0.392 0.00 0.00 -0.247 N ATOM 30 C LIG 1 -8.483 2.799 -0.712 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -6.407 1.476 -0.120 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -5.332 2.364 -0.052 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -4.084 1.813 0.267 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -2.353 -1.425 1.548 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -2.081 -2.589 0.633 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.022 -3.192 0.543 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.143 -2.968 -0.097 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -2.813 -3.725 -0.626 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 6 23 TORSDOF 7