REMARK Name = BDB041640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.171 -0.359 0.676 0.00 0.00 +0.083 C ATOM 2 C LIG 1 0.241 -1.783 0.255 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -0.725 -2.457 -0.759 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -0.275 -3.224 -1.620 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.106 -2.255 -0.596 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.506 -1.157 0.176 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.775 -0.634 0.423 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.755 0.114 1.562 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -2.464 0.430 1.726 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -2.059 1.421 2.754 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.645 -0.310 0.844 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 0.939 3.086 -0.566 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.633 1.994 0.249 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.153 0.779 -0.287 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.008 0.686 -1.677 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.311 1.766 -2.501 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.784 2.956 -1.949 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 1.536 4.711 1.238 0.00 0.00 +0.241 C ATOM 19 N LIG 1 1.405 4.327 -0.081 0.00 0.00 -0.282 N ATOM 20 H LIG 1 1.629 5.012 -0.789 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 1.248 4.060 2.234 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 2.244 6.664 2.560 0.00 0.00 +0.013 C ATOM 23 C LIG 1 2.080 6.096 1.358 0.00 0.00 +0.060 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 24 ATOM 24 C LIG 1 -4.941 -0.611 -0.391 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -6.187 -0.360 0.202 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.338 -0.300 -0.587 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -7.248 -0.463 -1.968 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.006 -0.675 -2.567 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -4.851 -0.739 -1.784 0.00 0.00 +0.028 A ENDBRANCH 7 24 BRANCH 2 30 ATOM 30 N LIG 1 1.613 -1.894 -0.248 0.00 0.00 -0.299 N ATOM 31 H LIG 1 1.717 -2.162 -1.219 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.702 -1.640 0.546 0.00 0.00 +0.245 C ATOM 33 O LIG 1 2.610 -1.281 1.714 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.038 -1.790 -0.090 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.085 -0.978 0.368 0.00 0.00 +0.025 A ATOM 36 C LIG 1 6.367 -1.079 -0.195 0.00 0.00 +0.056 A ATOM 37 C LIG 1 6.582 -2.005 -1.227 0.00 0.00 +0.012 A ATOM 38 C LIG 1 5.546 -2.827 -1.674 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.275 -2.724 -1.105 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 7.485 -0.179 0.272 0.00 0.00 +0.417 C ATOM 41 F LIG 1 7.589 0.946 -0.487 0.00 0.00 -0.166 F ATOM 42 F LIG 1 8.707 -0.780 0.216 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.339 0.246 1.557 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 2 30 BRANCH 5 44 ATOM 44 C LIG 1 -2.987 -3.303 -1.112 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -2.866 -4.596 -0.310 0.00 0.00 +0.025 C ENDBRANCH 5 44 TORSDOF 8