REMARK Name = BDB041692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.481 0.337 -0.174 0.00 0.00 +0.083 C ATOM 2 C LIG 1 0.133 -0.868 -0.925 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -0.388 -2.250 -0.443 0.00 0.00 +0.242 C ATOM 4 O LIG 1 0.347 -3.245 -0.493 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.751 -2.358 -0.103 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.481 -1.170 0.029 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.851 -0.984 0.190 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.097 0.231 0.753 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -2.950 0.907 0.626 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -2.875 2.324 1.066 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.925 0.091 0.089 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 0.641 3.816 -1.319 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.496 2.634 -0.586 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.381 1.613 -1.008 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -1.098 1.796 -2.203 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.962 2.972 -2.937 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.100 3.976 -2.495 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 2.328 4.941 0.147 0.00 0.00 +0.241 C ATOM 19 N LIG 1 1.494 4.878 -0.950 0.00 0.00 -0.282 N ATOM 20 H LIG 1 1.483 5.677 -1.569 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 2.496 4.083 1.002 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.939 6.481 1.193 0.00 0.00 +0.013 C ATOM 23 C LIG 1 3.067 6.237 0.206 0.00 0.00 +0.060 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 24 ATOM 24 C LIG 1 -4.946 -1.764 -0.280 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -6.224 -1.548 0.256 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.315 -2.282 -0.212 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -7.142 -3.220 -1.228 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.880 -3.418 -1.787 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -4.784 -2.688 -1.322 0.00 0.00 +0.028 A ENDBRANCH 7 24 BRANCH 2 30 ATOM 30 N LIG 1 1.605 -0.868 -0.976 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.014 -1.351 -1.765 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.357 -0.868 0.182 0.00 0.00 +0.245 C ATOM 33 O LIG 1 1.875 -0.776 1.304 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 3.824 -1.045 0.011 0.00 0.00 +0.037 A ATOM 35 C LIG 1 4.553 -1.634 1.052 0.00 0.00 +0.025 A ATOM 36 C LIG 1 5.941 -1.813 0.941 0.00 0.00 +0.056 A ATOM 37 C LIG 1 6.586 -1.397 -0.235 0.00 0.00 +0.012 A ATOM 38 C LIG 1 5.864 -0.795 -1.267 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.486 -0.613 -1.144 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 6.720 -2.476 2.051 0.00 0.00 +0.417 C ATOM 41 F LIG 1 8.014 -2.054 2.118 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.778 -3.829 1.902 0.00 0.00 -0.166 F ATOM 43 F LIG 1 6.194 -2.256 3.287 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 2 30 BRANCH 5 44 ATOM 44 C LIG 1 -2.179 -3.638 0.475 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -1.750 -3.777 1.931 0.00 0.00 +0.025 C ENDBRANCH 5 44 TORSDOF 8