REMARK Name = BDB005509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.255 -0.855 1.143 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.684 -0.042 0.148 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.365 -0.385 0.121 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.875 -0.102 -0.635 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.802 -1.058 0.039 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.170 -1.831 1.049 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.610 -2.774 1.686 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.189 -1.347 1.067 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.336 -1.619 1.726 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.146 -1.184 -0.285 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.162 -1.391 0.831 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.860 -1.197 2.007 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.463 -1.708 0.423 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.466 -1.963 1.445 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -5.866 -1.600 -0.896 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.001 -1.259 -1.858 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -5.505 -1.095 -3.495 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.609 -1.061 -1.542 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 4.750 -1.189 0.587 0.00 0.00 +0.231 A ATOM 20 C LIG 1 3.630 -0.788 1.466 0.00 0.00 +0.095 A ATOM 21 C LIG 1 4.031 -0.440 2.694 0.00 0.00 +0.104 A ATOM 22 N LIG 1 5.363 -0.405 3.003 0.00 0.00 -0.312 N ATOM 23 H LIG 1 5.677 -0.139 3.928 0.00 0.00 +0.170 HD ATOM 24 C LIG 1 6.366 -0.738 2.121 0.00 0.00 +0.349 A ATOM 25 O LIG 1 7.534 -0.651 2.485 0.00 0.00 -0.245 OA ATOM 26 N LIG 1 6.008 -1.153 0.865 0.00 0.00 -0.157 NA BRANCH 19 28 ATOM 27 C LIG 1 5.280 -2.103 -1.537 0.00 0.00 +0.279 C ATOM 28 O LIG 1 4.294 -1.609 -0.623 0.00 0.00 -0.479 OA ENDBRANCH 19 28 ENDBRANCH 1 20 BRANCH 4 29 ATOM 29 C LIG 1 -1.371 1.329 -0.529 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -1.664 1.916 0.717 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.137 3.228 0.796 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -2.328 3.965 -0.369 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -2.908 5.581 -0.274 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -2.054 3.401 -1.612 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -1.581 2.088 -1.693 0.00 0.00 +0.007 A ENDBRANCH 4 29 BRANCH 2 36 ATOM 36 C LIG 1 2.366 0.969 -0.656 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.071 2.389 -0.175 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.121 0.806 -2.156 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5