REMARK Name = BDB037304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.005 1.557 -0.858 0.00 0.00 +0.086 A ATOM 2 C LIG 1 1.026 1.045 -0.024 0.00 0.00 +0.027 A ATOM 3 C LIG 1 2.347 0.389 -0.248 0.00 0.00 +0.083 C ATOM 4 C LIG 1 2.674 -0.566 0.916 0.00 0.00 +0.172 C ATOM 5 C LIG 1 2.421 0.083 2.293 0.00 0.00 +0.242 C ATOM 6 N LIG 1 1.280 0.899 2.445 0.00 0.00 -0.254 N ATOM 7 O LIG 1 3.114 -0.272 3.252 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.617 1.328 1.276 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.532 2.108 1.136 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -1.044 1.958 -0.110 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 2.414 -0.279 -1.611 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.521 -1.290 -2.019 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.656 -1.907 -3.265 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.687 -1.524 -4.113 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.817 -2.118 -5.306 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.586 -0.535 -3.739 0.00 0.00 +0.038 A ATOM 17 C LIG 1 3.453 0.084 -2.493 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -1.111 3.096 1.975 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.313 3.873 2.820 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.895 4.860 3.618 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.269 5.089 3.556 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.061 4.350 2.680 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.483 3.365 1.878 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 1.874 -1.809 0.945 0.00 0.00 -0.299 N ATOM 25 H LIG 1 0.887 -1.689 1.154 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.304 -3.036 1.389 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.499 -3.837 1.850 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.734 -3.394 1.283 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.416 -3.264 0.067 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.774 -3.608 -0.022 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.422 -4.110 1.119 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.730 -4.264 2.323 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.383 -3.911 2.405 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.504 -3.458 -1.333 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.858 -3.530 -1.211 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.250 -2.261 -1.933 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.154 -4.413 -2.236 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 0.746 0.991 3.809 0.00 0.00 +0.112 C ATOM 39 C LIG 1 1.604 1.801 4.776 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -0.108 1.677 -2.355 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 -2.297 1.293 -3.392 0.00 0.00 +0.241 C ATOM 42 N LIG 1 -1.152 0.796 -2.830 0.00 0.00 -0.306 N ATOM 43 H LIG 1 -1.177 -0.139 -2.451 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -2.465 2.452 -3.746 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 -3.178 -0.918 -4.001 0.00 0.00 +0.019 C ATOM 46 C LIG 1 -3.400 0.298 -3.470 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 -4.724 0.780 -2.933 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 -5.380 -0.197 -2.047 0.00 0.00 -0.290 NA ATOM 49 C LIG 1 -4.703 -0.340 -0.725 0.00 0.00 +0.085 C ATOM 50 C LIG 1 -5.337 -1.558 -0.024 0.00 0.00 +0.179 C ATOM 51 O LIG 1 -6.660 -1.091 0.361 0.00 0.00 -0.374 OA ATOM 52 C LIG 1 -6.699 0.275 -0.128 0.00 0.00 +0.134 C ATOM 53 C LIG 1 -5.293 0.770 0.124 0.00 0.00 +0.054 C ATOM 54 C LIG 1 -6.757 0.237 -1.668 0.00 0.00 +0.116 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11