REMARK Name = BDB041663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.129 -2.958 1.581 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.693 -2.802 0.451 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.460 -1.688 0.175 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.410 -2.134 -0.778 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.176 -3.399 -1.144 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.588 -1.418 -1.330 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.347 -0.442 0.969 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.085 -0.443 1.860 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -0.971 -3.696 -0.580 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.287 -1.837 2.415 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.802 -1.910 3.538 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.495 0.781 0.077 0.00 0.00 -0.036 A ATOM 13 C LIG 1 -2.224 1.887 0.560 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -2.360 3.066 -0.189 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -1.760 3.138 -1.444 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -1.030 2.057 -1.939 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.894 0.892 -1.185 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 -3.111 4.110 0.388 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -3.485 3.936 1.315 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -3.293 5.399 -0.096 0.00 0.00 +0.235 C ATOM 21 O LIG 1 -2.820 5.845 -1.138 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -4.247 6.232 0.771 0.00 0.00 +0.163 C ATOM 23 CL LIG 1 -3.778 6.079 2.493 0.00 0.00 -0.112 Cl ATOM 24 C LIG 1 -4.265 7.699 0.376 0.00 0.00 +0.034 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 25 ATOM 25 C LIG 1 -0.173 -4.724 -1.149 0.00 0.00 +0.067 A ATOM 26 C LIG 1 1.222 -4.668 -1.064 0.00 0.00 +0.028 A ATOM 27 C LIG 1 1.998 -5.673 -1.645 0.00 0.00 +0.002 A ATOM 28 C LIG 1 1.385 -6.723 -2.329 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.003 -6.762 -2.449 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.784 -5.758 -1.871 0.00 0.00 +0.028 A ENDBRANCH 9 25 BRANCH 8 31 ATOM 31 N LIG 1 1.119 0.267 1.403 0.00 0.00 -0.299 N ATOM 32 H LIG 1 1.517 0.932 2.052 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 1.880 -0.107 0.321 0.00 0.00 +0.245 C ATOM 34 O LIG 1 1.670 -1.094 -0.370 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 3.052 0.759 0.029 0.00 0.00 +0.037 A ATOM 36 C LIG 1 3.003 2.145 0.227 0.00 0.00 +0.025 A ATOM 37 C LIG 1 4.124 2.944 -0.060 0.00 0.00 +0.056 A ATOM 38 C LIG 1 5.284 2.333 -0.562 0.00 0.00 +0.012 A ATOM 39 C LIG 1 5.324 0.955 -0.778 0.00 0.00 +0.001 A ATOM 40 C LIG 1 4.209 0.169 -0.488 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 4.062 4.436 0.164 0.00 0.00 +0.417 C ATOM 42 F LIG 1 3.148 5.047 -0.637 0.00 0.00 -0.166 F ATOM 43 F LIG 1 3.709 4.749 1.443 0.00 0.00 -0.166 F ATOM 44 F LIG 1 5.246 5.071 -0.060 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 8 31 BRANCH 1 46 ATOM 45 C LIG 1 2.012 -4.434 2.338 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.511 -4.261 2.136 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8