REMARK Name = BDB005852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.919 0.174 -0.165 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.661 -0.304 0.181 0.00 0.00 -0.323 N ATOM 3 C LIG 1 0.338 -1.333 -0.692 0.00 0.00 +0.095 A ATOM 4 C LIG 1 1.381 -1.322 -1.614 0.00 0.00 +0.094 A ATOM 5 C LIG 1 1.378 -2.177 -2.715 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.287 -3.019 -2.818 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.721 -3.057 -1.915 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.717 -2.245 -0.826 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.338 -0.411 -1.274 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.151 -3.969 -3.949 0.00 0.00 +0.201 A ATOM 11 N LIG 1 1.176 -4.232 -4.777 0.00 0.00 -0.270 N ATOM 12 H LIG 1 2.128 -3.912 -4.762 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.736 -5.143 -5.659 0.00 0.00 +0.440 A ATOM 14 O LIG 1 1.401 -5.649 -6.548 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.578 -5.417 -5.388 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.923 -4.627 -4.248 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.815 -2.443 0.106 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.615 -2.951 1.397 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.700 -3.132 2.249 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -2.467 -3.722 3.843 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.965 -2.811 1.786 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.209 -2.338 0.542 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.134 -2.190 -0.271 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 2.688 1.204 0.637 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 3.370 0.545 1.835 0.00 0.00 +0.077 A ATOM 26 N LIG 1 2.747 0.642 3.043 0.00 0.00 -0.257 NA ATOM 27 C LIG 1 3.331 0.025 4.096 0.00 0.00 +0.111 A ATOM 28 C LIG 1 4.505 -0.703 4.011 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.125 -0.805 2.773 0.00 0.00 +0.003 A ATOM 30 C LIG 1 4.553 -0.177 1.670 0.00 0.00 +0.026 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 O LIG 1 3.693 1.807 -0.201 0.00 0.00 -0.363 OA BRANCH 31 33 ATOM 32 C LIG 1 2.606 2.790 -2.147 0.00 0.00 +0.034 C ATOM 33 C LIG 1 3.298 3.029 -0.819 0.00 0.00 +0.158 C ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 -0.178 0.216 1.252 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.396 1.021 0.761 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -0.985 2.356 0.120 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.201 3.174 -0.311 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.171 3.410 0.852 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -4.404 4.178 0.379 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -3.579 2.080 1.500 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.361 1.267 1.931 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8