REMARK Name = BDB005512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.533 -0.863 0.081 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.765 0.312 0.036 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.526 -0.093 0.185 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.890 0.461 0.326 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.649 -0.807 0.537 0.00 0.00 -0.248 N ATOM 6 C LIG 1 1.824 -1.962 0.550 0.00 0.00 +0.272 C ATOM 7 O LIG 1 2.108 -3.121 0.801 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.498 -1.448 0.303 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.758 -1.937 0.202 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.060 -0.837 0.736 0.00 0.00 +0.103 A ATOM 11 C LIG 1 4.874 -1.874 0.274 0.00 0.00 +0.256 A ATOM 12 N LIG 1 6.211 -1.895 0.486 0.00 0.00 -0.109 NA ATOM 13 N LIG 1 6.809 -0.884 1.177 0.00 0.00 -0.151 NA ATOM 14 C LIG 1 6.069 0.153 1.615 0.00 0.00 +0.063 A ATOM 15 C LIG 1 6.779 1.244 2.354 0.00 0.00 +0.067 C ATOM 16 C LIG 1 4.697 0.210 1.406 0.00 0.00 +0.053 A BRANCH 11 17 ATOM 17 O LIG 1 4.345 -2.791 -0.611 0.00 0.00 -0.477 OA ATOM 18 C LIG 1 5.085 -4.007 -0.642 0.00 0.00 +0.279 C ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 2.389 1.226 -0.887 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.811 2.559 -0.752 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.285 3.273 -1.857 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.346 2.659 -3.106 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.926 3.542 -4.463 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.940 1.337 -3.260 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.466 0.623 -2.157 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 -3.876 -0.394 0.876 0.00 0.00 +0.230 A ATOM 27 C LIG 1 -2.984 -0.941 -0.022 0.00 0.00 +0.097 A ATOM 28 C LIG 1 -3.582 -1.645 -1.038 0.00 0.00 +0.131 A ATOM 29 N LIG 1 -4.919 -1.751 -1.200 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 -5.713 -1.159 -0.292 0.00 0.00 +0.220 A ATOM 31 N LIG 1 -5.217 -0.474 0.752 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 -7.097 -1.229 -0.456 0.00 0.00 -0.306 N ATOM 33 C LIG 1 -7.543 -2.308 -1.323 0.00 0.00 +0.132 C ATOM 34 C LIG 1 -7.858 -1.019 0.766 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 -4.339 0.697 2.904 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -3.353 0.302 1.956 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 -1.276 1.666 -0.159 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -1.035 2.178 -1.578 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -0.778 2.649 0.900 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7