REMARK Name = BDB044149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.493 -1.939 1.524 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.228 -1.238 1.633 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.904 -3.245 1.405 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.106 -4.186 1.399 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.428 -3.485 1.341 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 3.067 -2.742 0.220 0.00 0.00 -0.291 N ATOM 7 C LIG 1 3.384 -1.400 0.348 0.00 0.00 +0.237 C ATOM 8 O LIG 1 2.991 -0.752 1.331 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 3.079 -3.462 -1.049 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 4.292 -0.705 -0.696 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 4.022 0.736 -0.572 0.00 0.00 -0.302 N ATOM 12 H LIG 1 3.719 1.065 0.343 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 4.468 1.631 -1.520 0.00 0.00 +0.234 C ATOM 14 O LIG 1 4.967 1.254 -2.579 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 4.224 3.109 -1.160 0.00 0.00 +0.165 C ATOM 16 N LIG 1 5.134 3.996 -1.873 0.00 0.00 -0.256 N ATOM 17 C LIG 1 6.481 4.092 -1.640 0.00 0.00 +0.404 C ATOM 18 O LIG 1 7.223 4.855 -2.242 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 4.436 4.855 -2.799 0.00 0.00 +0.112 C ATOM 20 C LIG 1 3.031 4.920 -2.224 0.00 0.00 +0.021 C ATOM 21 C LIG 1 2.825 3.528 -1.633 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 6.871 3.249 -0.648 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 8.268 3.144 -0.267 0.00 0.00 +0.107 C ATOM 24 C LIG 1 8.817 4.476 0.257 0.00 0.00 +0.055 C ATOM 25 C LIG 1 8.280 2.127 0.886 0.00 0.00 +0.055 C ATOM 26 C LIG 1 9.112 2.585 -1.419 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 5.774 -0.991 -0.390 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 6.256 -2.362 -0.796 0.00 0.00 -0.045 A ATOM 29 C LIG 1 6.576 -3.326 0.170 0.00 0.00 +0.004 A ATOM 30 C LIG 1 7.029 -4.590 -0.216 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.173 -4.896 -1.569 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.863 -3.943 -2.538 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.410 -2.680 -2.155 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 3.104 -3.254 2.710 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 2.901 -4.394 3.652 0.00 0.00 +0.038 A ATOM 36 N LIG 1 3.894 -5.279 4.002 0.00 0.00 -0.348 N ATOM 37 H LIG 1 4.853 -5.271 3.682 0.00 0.00 +0.166 HD ATOM 38 C LIG 1 3.357 -6.179 4.877 0.00 0.00 +0.196 A ATOM 39 N LIG 1 2.090 -5.926 5.111 0.00 0.00 -0.244 NA ATOM 40 C LIG 1 1.793 -4.820 4.357 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 -0.895 -1.506 1.769 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 C LIG 1 -1.881 -2.019 0.663 0.00 0.00 +0.135 C BRANCH 42 43 ATOM 43 O LIG 1 -2.307 -3.350 0.929 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 -1.497 -3.883 1.099 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -3.125 -1.120 0.539 0.00 0.00 +0.046 C BRANCH 45 46 ATOM 46 C LIG 1 -4.034 -1.449 -0.679 0.00 0.00 +0.080 C BRANCH 46 49 ATOM 47 N LIG 1 -5.197 -0.024 -2.286 0.00 0.00 -0.304 N ATOM 48 H LIG 1 -4.816 -0.698 -2.939 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -4.936 -0.234 -0.952 0.00 0.00 +0.217 C ATOM 50 O LIG 1 -5.373 0.489 -0.062 0.00 0.00 -0.275 OA BRANCH 47 51 ATOM 51 C LIG 1 -6.162 0.927 -2.865 0.00 0.00 +0.162 C BRANCH 51 52 ATOM 52 C LIG 1 -5.884 2.430 -2.601 0.00 0.00 +0.234 C ATOM 53 N LIG 1 -5.740 2.810 -1.294 0.00 0.00 -0.308 N ATOM 54 H LIG 1 -5.734 2.091 -0.570 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -5.893 3.248 -3.522 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 -5.448 4.172 -0.901 0.00 0.00 +0.159 C BRANCH 56 57 ATOM 57 C LIG 1 -6.630 4.923 -0.327 0.00 0.00 +0.058 A ATOM 58 N LIG 1 -6.385 5.712 0.756 0.00 0.00 -0.258 NA ATOM 59 C LIG 1 -7.420 6.421 1.262 0.00 0.00 +0.111 A ATOM 60 C LIG 1 -8.702 6.394 0.743 0.00 0.00 +0.020 A ATOM 61 C LIG 1 -8.941 5.593 -0.367 0.00 0.00 +0.003 A ATOM 62 C LIG 1 -7.892 4.861 -0.920 0.00 0.00 +0.025 A ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 63 ATOM 63 C LIG 1 -7.653 0.500 -2.726 0.00 0.00 +0.015 C ATOM 64 C LIG 1 -8.201 0.551 -1.298 0.00 0.00 +0.010 C BRANCH 63 66 ATOM 65 C LIG 1 -9.949 0.767 -3.866 0.00 0.00 +0.004 C ATOM 66 C LIG 1 -8.534 1.314 -3.701 0.00 0.00 +0.002 C ENDBRANCH 63 66 ENDBRANCH 51 63 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 67 ATOM 67 C LIG 1 -4.865 -2.764 -0.563 0.00 0.00 -0.005 C ATOM 68 C LIG 1 -5.662 -3.082 -1.835 0.00 0.00 +0.008 C ATOM 69 C LIG 1 -5.793 -2.807 0.657 0.00 0.00 +0.008 C ENDBRANCH 46 67 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 70 ATOM 70 C LIG 1 -1.355 -1.876 3.196 0.00 0.00 +0.028 C BRANCH 70 71 ATOM 71 C LIG 1 -0.479 -1.318 4.335 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -0.490 0.207 4.387 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -0.958 -1.886 5.676 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 41 70 ENDBRANCH 1 41 TORSDOF 26