REMARK Name = BDB005206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.772 -0.104 -2.592 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.304 -0.375 -1.227 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 0.641 0.664 -0.700 0.00 0.00 +0.152 C ATOM 4 C LIG 1 -0.271 1.791 -0.183 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -1.378 0.967 0.520 0.00 0.00 +0.098 C ATOM 6 C LIG 1 -2.736 1.650 0.562 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -3.147 1.789 1.887 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -4.343 2.376 2.242 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -5.152 2.839 1.206 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.759 2.711 -0.138 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -6.659 3.585 1.576 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -2.186 1.276 2.739 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -2.224 1.280 3.748 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -3.539 2.112 -0.470 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -1.087 0.793 2.041 0.00 0.00 +0.230 C ATOM 16 O LIG 1 -0.087 0.328 2.562 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -1.438 -0.390 -0.264 0.00 0.00 +0.078 C ENDROOT BRANCH 4 18 ATOM 18 C LIG 1 0.344 2.923 0.632 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.611 2.861 1.231 0.00 0.00 +0.145 A ATOM 20 F LIG 1 2.365 1.761 1.095 0.00 0.00 -0.204 F ATOM 21 C LIG 1 2.117 3.932 1.973 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 3.675 3.834 2.704 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.367 5.095 2.129 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.111 5.186 1.534 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.392 4.114 0.792 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 3 26 ATOM 26 C LIG 1 1.657 1.131 -1.758 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.720 0.311 -2.043 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.339 0.711 -2.739 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.530 2.186 -2.383 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.036 -0.972 -1.405 0.00 0.00 +0.078 C ATOM 31 C LIG 1 3.902 -0.866 -0.131 0.00 0.00 +0.057 C ATOM 32 C LIG 1 4.720 -2.086 -0.637 0.00 0.00 +0.067 C ATOM 33 C LIG 1 4.257 -3.430 -0.090 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.207 -1.736 -2.062 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 6.148 -1.963 -0.464 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 6.537 -2.671 -1.005 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 3 26 BRANCH 17 37 ATOM 37 C LIG 1 -1.395 -1.663 0.621 0.00 0.00 +0.026 C BRANCH 37 38 ATOM 38 C LIG 1 -1.671 -3.050 -0.037 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -0.538 -3.491 -0.978 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.005 -3.060 -0.799 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.761 -4.091 1.102 0.00 0.00 +0.010 C ENDBRANCH 37 38 ENDBRANCH 17 37 TORSDOF 6