REMARK Name = BDB037466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.188 -2.632 -0.317 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.188 -2.385 -0.435 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.747 -1.134 -0.610 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.083 -1.374 -1.020 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -2.327 -2.693 -1.076 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.042 0.117 -0.456 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.342 -0.195 0.321 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.256 -3.275 -0.473 0.00 0.00 -0.218 N ATOM 9 C LIG 1 2.018 -1.502 -0.161 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.242 -1.546 -0.329 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.245 0.713 -1.847 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.087 2.068 -2.047 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.106 2.680 -3.287 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.636 1.945 -4.337 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.825 2.531 -5.527 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.979 0.610 -4.169 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.789 -0.004 -2.929 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.413 -4.550 0.140 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.602 -4.940 1.216 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.802 -6.180 1.830 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.825 -7.021 1.392 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.655 -6.624 0.345 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.457 -5.389 -0.277 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.307 0.904 0.289 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.189 0.727 -0.179 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.080 2.071 0.972 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.115 2.226 1.712 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.072 3.160 0.784 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.262 4.074 1.828 0.00 0.00 +0.025 A ATOM 30 C LIG 1 4.169 5.137 1.688 0.00 0.00 +0.056 A ATOM 31 C LIG 1 4.868 5.275 0.479 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.670 4.372 -0.567 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.772 3.316 -0.418 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 4.358 6.117 2.821 0.00 0.00 +0.417 C ATOM 35 F LIG 1 4.601 5.501 4.010 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.400 6.976 2.631 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.260 6.899 3.021 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 2.085 -3.857 -2.284 0.00 0.00 +0.025 C ATOM 39 C LIG 1 1.832 -3.868 -0.781 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -3.108 -0.362 -1.470 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -4.391 -0.373 -0.739 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 -5.206 -1.542 -1.065 0.00 0.00 +0.105 C BRANCH 41 43 ATOM 43 C LIG 1 -4.281 -0.202 0.708 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 C LIG 1 -3.685 1.119 1.089 0.00 0.00 -0.005 C ATOM 45 C LIG 1 -2.773 1.274 2.062 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -2.223 2.609 2.377 0.00 0.00 +0.331 C ATOM 47 O LIG 1 -2.365 3.607 1.690 0.00 0.00 -0.246 OA BRANCH 46 48 ATOM 48 O LIG 1 -1.560 2.512 3.554 0.00 0.00 -0.465 OA ATOM 49 C LIG 1 -0.875 3.703 3.939 0.00 0.00 +0.280 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 12