REMARK Name = BDB038305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.320 -0.166 -1.801 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.848 -0.476 -0.445 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.490 -1.258 -0.479 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.553 -0.685 -1.338 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.980 -0.455 -2.683 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.312 0.390 -2.713 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.659 0.844 -0.938 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.033 1.633 -2.014 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.539 2.446 -2.166 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.083 1.770 -2.994 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.865 1.193 -2.944 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.560 0.464 -1.859 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.431 0.286 -0.848 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.513 0.583 0.159 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.940 0.017 0.786 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 11.183 -0.588 2.092 0.00 0.00 +0.186 A ATOM 17 C LIG 1 11.598 -1.500 0.968 0.00 0.00 +0.294 A ATOM 18 O LIG 1 12.790 -1.804 0.886 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.618 -1.945 0.075 0.00 0.00 -0.303 N ATOM 20 C LIG 1 9.320 -1.329 0.052 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.988 -0.402 1.054 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.729 0.224 1.067 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.790 -0.023 0.064 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.108 -0.956 -0.921 0.00 0.00 +0.025 A ATOM 25 C LIG 1 8.359 -1.588 -0.936 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.945 -0.077 2.106 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 10.996 -2.960 -0.933 0.00 0.00 +0.085 C ATOM 28 C LIG 1 11.857 -2.363 -2.049 0.00 0.00 +0.030 C ATOM 29 C LIG 1 11.658 -4.205 -0.323 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.169 -0.328 3.026 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.153 0.917 3.710 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 13.507 2.866 0.738 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.262 1.871 1.749 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.461 0.896 1.536 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.427 2.130 2.817 0.00 0.00 +0.250 C ATOM 36 O LIG 1 11.965 3.241 3.069 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -2.145 0.541 -0.782 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -3.179 0.266 0.340 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -4.355 -0.622 -0.133 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -5.475 0.214 -0.747 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -6.073 1.174 0.304 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -7.497 0.796 0.778 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -8.017 1.720 -0.196 0.00 0.00 -0.328 N ATOM 44 C LIG 1 -6.762 2.401 -0.337 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -5.106 1.502 1.450 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.684 1.613 0.910 0.00 0.00 +0.005 C BRANCH 43 47 ATOM 47 C LIG 1 -9.038 1.510 -1.139 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -10.162 0.712 -0.919 0.00 0.00 +0.073 A ATOM 49 C LIG 1 -10.658 -0.006 0.269 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -11.784 -0.688 -0.109 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -12.151 -0.372 -1.385 0.00 0.00 +0.257 C ATOM 52 O LIG 1 -13.160 -0.698 -1.979 0.00 0.00 -0.269 OA ATOM 53 O LIG 1 -10.183 0.030 1.388 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -11.114 0.502 -1.912 0.00 0.00 +0.086 A ATOM 55 C LIG 1 -11.025 1.090 -3.151 0.00 0.00 +0.136 A ATOM 56 F LIG 1 -11.944 0.886 -4.101 0.00 0.00 -0.205 F ATOM 57 C LIG 1 -9.949 1.927 -3.400 0.00 0.00 +0.041 A ATOM 58 C LIG 1 -8.977 2.138 -2.403 0.00 0.00 +0.027 A BRANCH 50 59 ATOM 59 C LIG 1 -12.630 -1.474 0.780 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -11.790 -2.515 1.518 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -11.133 -3.373 0.930 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -11.741 -2.413 2.886 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -11.162 -3.098 3.353 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -12.124 -1.352 3.667 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -11.861 -1.327 4.867 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -12.832 -0.211 2.977 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -13.529 -0.655 1.704 0.00 0.00 +0.041 C ENDBRANCH 50 59 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11