REMARK Name = BDB019658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.915 -0.029 0.086 0.00 0.00 +0.077 A ATOM 2 N LIG 1 0.228 -0.463 0.664 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 1.145 0.480 1.012 0.00 0.00 +0.126 A ATOM 4 C LIG 1 0.966 1.845 0.832 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -0.225 2.284 0.252 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.174 1.325 -0.128 0.00 0.00 +0.033 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.605 -2.046 -1.241 0.00 0.00 +0.224 A ATOM 8 C LIG 1 -1.879 -1.068 -0.279 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -3.136 -1.131 0.344 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.056 -2.125 -0.002 0.00 0.00 -0.031 A ATOM 11 C LIG 1 -5.381 -2.233 0.682 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -3.665 -3.048 -0.962 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -2.472 -3.026 -1.593 0.00 0.00 -0.221 NA BRANCH 7 14 ATOM 14 O LIG 1 -0.391 -1.968 -1.899 0.00 0.00 -0.476 OA BRANCH 14 16 ATOM 15 C LIG 1 0.520 -4.220 -1.905 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -0.067 -3.085 -2.727 0.00 0.00 +0.227 C ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 C LIG 1 2.421 -0.041 1.598 0.00 0.00 +0.263 C ATOM 18 N LIG 1 2.460 -1.413 1.718 0.00 0.00 -0.306 N ATOM 19 H LIG 1 1.672 -1.909 1.309 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 3.338 0.709 1.913 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 C LIG 1 3.659 -2.132 2.060 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 4.377 -2.587 0.815 0.00 0.00 -0.029 A ATOM 23 C LIG 1 4.106 -3.842 0.251 0.00 0.00 +0.026 A ATOM 24 C LIG 1 4.741 -4.245 -0.929 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 4.345 -5.805 -1.560 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.654 -3.392 -1.557 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 6.473 -3.821 -3.016 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 5.924 -2.137 -1.004 0.00 0.00 +0.022 A ATOM 29 C LIG 1 5.286 -1.736 0.171 0.00 0.00 +0.007 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 5 30 ATOM 30 C LIG 1 -0.480 3.752 0.017 0.00 0.00 +0.139 C BRANCH 30 31 ATOM 31 N LIG 1 -1.678 4.155 0.727 0.00 0.00 -0.313 N ATOM 32 H LIG 1 -1.667 3.851 1.698 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -2.150 5.418 0.670 0.00 0.00 +0.176 C ATOM 34 N LIG 1 -2.144 6.047 -0.532 0.00 0.00 -0.316 N ATOM 35 H LIG 1 -2.418 5.448 -1.301 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -2.946 7.245 -0.381 0.00 0.00 +0.127 C ATOM 37 C LIG 1 -3.013 7.380 1.143 0.00 0.00 +0.163 C ATOM 38 N LIG 1 -2.638 6.049 1.697 0.00 0.00 -0.255 NA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9