REMARK Name = BDB063801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.392 0.492 -0.153 0.00 0.00 -0.029 A ATOM 2 C LIG 1 2.478 0.637 0.901 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.150 0.327 0.660 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.012 0.394 1.585 0.00 0.00 +0.251 C ATOM 5 N LIG 1 -1.117 -0.023 0.874 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -0.778 -0.360 -0.505 0.00 0.00 +0.151 C ATOM 7 O LIG 1 0.147 0.764 2.737 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.689 -0.117 -0.572 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.574 -0.267 -1.620 0.00 0.00 +0.047 A ATOM 10 CL LIG 1 1.044 -0.817 -3.158 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 2.924 0.037 -1.412 0.00 0.00 +0.025 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.444 -0.126 1.375 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.498 -0.536 0.538 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -4.847 -0.648 0.965 0.00 0.00 -0.032 A ATOM 15 C LIG 1 -5.091 -0.345 2.315 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.066 0.058 3.170 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.757 0.171 2.702 0.00 0.00 +0.023 A BRANCH 14 18 ATOM 18 C LIG 1 -5.997 -1.096 -0.074 0.00 0.00 +0.061 C ATOM 19 C LIG 1 -5.986 -2.614 -0.475 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -7.090 -2.844 0.576 0.00 0.00 +0.169 C ATOM 21 F LIG 1 -6.662 -3.200 1.809 0.00 0.00 -0.245 F ATOM 22 C LIG 1 -7.460 -1.357 0.417 0.00 0.00 +0.056 C BRANCH 18 23 ATOM 23 C LIG 1 -5.984 -0.126 -1.325 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.221 1.222 -1.333 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -6.539 2.069 -0.216 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -6.068 1.622 -2.624 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -5.753 0.588 -3.369 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.693 -0.514 -2.549 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 14 18 ENDBRANCH 5 12 BRANCH 1 30 ATOM 29 C LIG 1 5.219 2.082 -0.738 0.00 0.00 +0.029 C ATOM 30 C LIG 1 4.868 0.823 0.063 0.00 0.00 +0.081 C BRANCH 30 31 ATOM 31 N LIG 1 5.676 -0.359 -0.281 0.00 0.00 -0.304 NA ATOM 32 H LIG 1 5.265 -1.161 0.198 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 7.119 -0.234 -0.017 0.00 0.00 +0.017 C ATOM 34 C LIG 1 7.752 -1.602 -0.432 0.00 0.00 +0.022 C ATOM 35 C LIG 1 8.840 -0.802 -1.176 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.835 0.364 -1.262 0.00 0.00 +0.022 C ATOM 37 C LIG 1 7.507 0.239 1.372 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 6