REMARK Name = BDB029133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.849 -0.238 2.239 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.201 -1.504 1.862 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.332 -1.420 1.078 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.875 -2.649 0.535 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.136 -3.783 0.897 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.006 -3.701 1.699 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.587 -5.065 0.401 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.879 -2.688 -0.170 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.686 -0.046 0.974 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.505 -2.612 2.198 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.748 0.658 1.714 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.774 0.607 0.266 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.523 1.728 -0.543 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.560 2.379 -1.237 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.862 1.887 -1.111 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -8.105 0.773 -0.306 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -9.363 0.320 -0.191 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -7.081 0.133 0.382 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.181 3.563 -2.062 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.029 3.979 -2.096 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.161 4.179 -2.781 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.124 3.859 -2.738 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.927 4.992 -3.332 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.929 2.464 -1.755 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -9.719 1.937 -1.520 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.676 0.108 3.029 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.390 0.000 0.928 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.298 0.134 0.490 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.344 -0.060 2.309 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.690 -0.153 2.972 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.008 -0.479 -0.589 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.713 -0.366 -1.902 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.430 -0.128 -2.258 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.391 -0.001 -1.357 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.210 0.294 -1.931 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.677 -0.126 0.004 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.999 -0.382 0.377 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 5.777 -0.551 1.781 0.00 0.00 +0.029 C ATOM 39 C LIG 1 4.904 0.209 0.781 0.00 0.00 +0.086 C ATOM 40 N LIG 1 4.328 -0.749 -0.196 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.242 -1.110 -1.299 0.00 0.00 +0.122 C ATOM 42 C LIG 1 5.859 0.129 -1.984 0.00 0.00 +0.104 C ATOM 43 N LIG 1 6.539 1.082 -1.074 0.00 0.00 -0.292 NA ATOM 44 C LIG 1 5.646 1.382 0.068 0.00 0.00 +0.107 C BRANCH 43 45 ATOM 45 C LIG 1 7.851 0.563 -0.648 0.00 0.00 +0.108 C ATOM 46 C LIG 1 8.694 1.653 0.042 0.00 0.00 +0.181 C ATOM 47 O LIG 1 9.809 1.389 -0.856 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 8.889 0.736 -1.776 0.00 0.00 +0.181 C ENDBRANCH 43 45 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8