REMARK Name = BDB005872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.213 1.789 0.559 0.00 0.00 +0.116 A ATOM 2 N LIG 1 0.726 0.672 -0.108 0.00 0.00 -0.325 N ATOM 3 C LIG 1 1.585 -0.386 0.165 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.400 0.107 1.178 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.332 -0.711 1.818 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.392 -2.016 1.370 0.00 0.00 +0.112 A ATOM 7 N LIG 1 2.639 -2.495 0.352 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.745 -1.700 -0.295 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.167 1.432 1.397 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.320 -3.001 1.978 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.252 -2.634 2.874 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.492 -1.731 3.240 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.924 -3.745 3.211 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.859 -3.796 3.995 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.390 -4.805 2.529 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.337 -4.269 1.724 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.079 -2.308 -1.436 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.309 -3.471 -1.300 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.311 -4.029 -2.413 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.285 -5.433 -2.258 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.136 -3.417 -3.643 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.616 -2.306 -3.829 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.222 -1.799 -2.728 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.802 3.234 0.389 0.00 0.00 +0.078 C ATOM 25 C LIG 1 -0.587 3.549 0.937 0.00 0.00 +0.018 C BRANCH 24 26 ATOM 26 C LIG 1 1.032 3.739 -1.046 0.00 0.00 +0.170 C BRANCH 26 28 ATOM 27 C LIG 1 1.630 6.023 -0.745 0.00 0.00 +0.194 C ATOM 28 O LIG 1 0.654 5.106 -1.223 0.00 0.00 -0.382 OA ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 29 ATOM 29 C LIG 1 -0.491 0.598 -0.903 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 -1.590 -0.326 -0.332 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -2.657 -0.576 -1.417 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -3.967 -1.056 -0.807 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -4.591 0.022 0.096 0.00 0.00 -0.014 C ATOM 34 C LIG 1 -5.501 -0.627 1.141 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -3.532 0.926 0.753 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -2.211 0.196 0.980 0.00 0.00 +0.005 C ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7