REMARK Name = BDB005450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.048 0.077 -0.111 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.112 -0.420 0.489 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.136 0.226 -0.129 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.614 0.242 -0.121 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.838 1.336 -1.123 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.630 1.851 -1.667 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.477 2.727 -2.504 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.589 1.107 -1.002 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.761 1.052 -0.976 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.089 2.009 -1.193 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.229 3.402 -0.999 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.097 4.323 -0.625 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.504 3.991 -1.128 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.631 3.220 -1.397 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.495 1.849 -1.551 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.881 0.882 -1.877 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.240 1.248 -1.451 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.210 -1.107 -0.500 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -4.124 -1.783 0.343 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.592 -1.202 1.651 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.632 -3.034 -0.051 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.249 -3.612 -1.260 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.882 -5.145 -1.714 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.359 -2.955 -2.099 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.846 -1.713 -1.724 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.945 -1.557 -0.309 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.418 -0.348 0.180 0.00 0.00 +0.059 A ATOM 28 C LIG 1 3.243 0.529 0.904 0.00 0.00 +0.020 A ATOM 29 C LIG 1 4.570 0.194 1.198 0.00 0.00 -0.029 A ATOM 30 C LIG 1 5.071 -1.030 0.741 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.267 -1.898 -0.006 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 2.694 -3.377 -1.829 0.00 0.00 +0.277 C ATOM 33 O LIG 1 2.102 -2.337 -1.061 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 5.462 1.157 1.937 0.00 0.00 +0.139 C BRANCH 34 35 ATOM 35 N LIG 1 6.269 1.915 1.007 0.00 0.00 -0.309 N ATOM 36 H LIG 1 5.778 2.508 0.350 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 7.571 1.566 0.735 0.00 0.00 +0.239 C ATOM 38 O LIG 1 8.188 0.684 1.330 0.00 0.00 -0.273 OA BRANCH 37 39 ATOM 39 C LIG 1 8.229 2.392 -0.371 0.00 0.00 +0.251 C BRANCH 39 40 ATOM 40 O LIG 1 9.480 1.848 -0.767 0.00 0.00 -0.386 OA ATOM 41 H LIG 1 9.784 1.302 -0.014 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 42 ATOM 42 C LIG 1 -0.270 -1.354 1.597 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -0.090 -2.815 1.196 0.00 0.00 +0.030 C ATOM 44 C LIG 1 0.558 -0.998 2.833 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 9