REMARK Name = BDB035412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.543 -1.248 -0.049 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -2.166 -1.259 -0.356 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.313 -0.253 0.092 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.782 0.755 0.845 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.079 0.799 1.179 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.972 -0.177 0.746 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.057 -0.265 -0.242 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.981 0.694 0.172 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.875 1.685 0.870 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.272 0.306 -0.413 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.496 0.938 -0.294 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.594 0.371 -0.955 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.421 -0.822 -1.700 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.168 -1.455 -1.809 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.095 -0.861 -1.150 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.663 -1.285 -1.077 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.986 -2.720 -2.604 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.118 -2.552 -3.639 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.472 -3.730 -1.850 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.136 -3.201 -3.148 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.964 1.005 -0.849 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.814 0.222 0.048 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.291 0.035 0.904 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.134 0.848 0.271 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.024 1.979 1.331 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.280 0.935 2.436 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.860 0.000 1.357 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.948 1.097 -0.982 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.521 -2.391 -0.618 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -5.985 -2.527 -0.072 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -5.444 -3.529 0.976 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -6.352 -4.686 1.338 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.300 -3.832 -0.021 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -5.640 -0.187 -2.671 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.964 -1.402 -3.032 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.475 -2.370 -2.198 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -3.874 -3.292 -2.922 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -3.992 -2.936 -4.244 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.645 -1.799 -4.294 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.590 1.866 1.945 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -4.066 1.466 2.749 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.585 2.857 2.361 0.00 0.00 +0.072 C ATOM 43 C LIG 1 -2.262 3.842 1.236 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -3.420 4.838 1.231 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -4.028 4.790 2.631 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -3.193 3.784 3.418 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9