REMARK Name = BDB016646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.131 -1.497 -0.640 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.303 -0.348 -0.698 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.023 -0.546 -0.158 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.641 -1.825 0.392 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.348 -1.707 0.828 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.521 -2.562 1.434 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.138 -2.188 1.424 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.070 -0.706 1.802 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.437 -0.200 1.656 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.579 0.494 0.357 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.692 0.044 -0.565 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.575 1.107 -0.781 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.684 1.006 -1.594 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.902 -0.222 -2.218 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.025 -1.303 -2.023 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.270 -0.419 -3.244 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.171 2.226 -0.069 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -3.648 3.115 -0.041 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.907 -1.175 -1.192 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.176 0.426 -0.315 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.010 1.979 0.655 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.445 2.788 1.375 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.758 0.211 0.889 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.021 -0.405 0.551 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.420 -2.973 0.469 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.995 0.312 -0.042 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.701 -2.751 -0.079 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 0.167 1.540 -1.293 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.140 1.370 -2.655 0.00 0.00 +0.148 A ATOM 30 F LIG 1 -0.718 0.224 -3.050 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.138 2.357 -3.600 0.00 0.00 +0.111 A ATOM 32 CL LIG 1 -0.265 2.116 -5.257 0.00 0.00 -0.078 Cl ATOM 33 C LIG 1 0.738 3.539 -3.184 0.00 0.00 +0.144 A ATOM 34 F LIG 1 1.016 4.514 -4.062 0.00 0.00 -0.204 F ATOM 35 C LIG 1 1.055 3.738 -1.844 0.00 0.00 +0.040 A ATOM 36 C LIG 1 0.771 2.745 -0.902 0.00 0.00 +0.010 A ENDBRANCH 20 28 BRANCH 1 38 ATOM 37 O LIG 1 7.965 -0.335 -1.687 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 7.500 -1.348 -1.197 0.00 0.00 +0.337 C BRANCH 38 39 ATOM 39 O LIG 1 8.227 -2.476 -1.116 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.088 -2.227 -1.515 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 1 38 BRANCH 9 41 ATOM 41 C LIG 1 -2.505 -0.986 2.240 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.684 -0.137 2.613 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -4.311 -0.257 3.982 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.549 0.984 3.615 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 9 41 TORSDOF 5