REMARK Name = BDB040991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.247 -2.201 -0.472 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.928 -0.993 -0.259 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.307 0.231 -0.109 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.340 1.188 -0.218 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.530 0.598 -0.395 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.162 0.371 0.079 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.746 -0.991 0.517 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.294 -0.730 -0.198 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.150 -2.176 -0.289 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.887 -3.090 -0.680 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.741 0.943 -1.212 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.601 2.056 -1.120 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.189 2.608 -2.259 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.927 2.048 -3.501 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.492 2.575 -4.596 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.092 0.947 -3.624 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.504 0.392 -2.485 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.375 -1.569 0.191 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.162 -2.708 0.979 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.244 -3.497 1.377 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.541 -3.145 1.007 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.763 -1.996 0.249 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.686 -1.202 -0.150 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.208 -1.071 0.449 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.581 -1.882 -0.035 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.015 -0.306 1.254 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.575 0.514 2.051 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.481 -0.530 1.134 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.293 -0.225 2.235 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.685 -0.406 2.171 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.249 -0.902 0.986 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.445 -1.190 -0.118 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.064 -1.000 -0.049 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.546 -0.102 3.373 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.532 -1.112 4.286 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.856 0.099 3.058 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.149 1.016 4.042 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.613 -3.117 -2.752 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.795 -3.317 -1.252 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.240 2.683 -0.160 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 N LIG 1 -2.361 3.081 1.248 0.00 0.00 -0.303 NA ATOM 42 H LIG 1 -3.296 2.796 1.556 0.00 0.00 +0.123 HD BRANCH 41 43 ATOM 43 C LIG 1 -2.220 4.546 1.422 0.00 0.00 +0.195 C BRANCH 43 44 ATOM 44 C LIG 1 -3.269 5.480 0.786 0.00 0.00 +0.402 C ATOM 45 F LIG 1 -4.523 5.096 1.110 0.00 0.00 -0.169 F ATOM 46 F LIG 1 -3.102 6.751 1.216 0.00 0.00 -0.169 F ATOM 47 F LIG 1 -3.170 5.490 -0.562 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10