REMARK Name = BDB044266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.286 -0.955 -0.852 0.00 0.00 +0.185 C ATOM 2 N LIG 1 -0.984 -1.700 -0.869 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -0.883 -2.654 -1.201 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.140 -1.621 -0.169 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.859 -2.628 -0.267 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -2.665 -0.390 0.615 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.706 0.741 0.975 0.00 0.00 +0.038 C ATOM 8 N LIG 1 -3.921 0.173 0.045 0.00 0.00 -0.289 N ATOM 9 C LIG 1 -4.979 0.448 0.922 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -4.867 0.270 2.143 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -3.943 0.499 -1.382 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -4.594 -0.574 -2.260 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -4.839 -0.101 -3.704 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -3.618 0.463 -4.441 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -2.424 -0.487 -4.450 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -1.161 0.148 -5.059 0.00 0.00 +0.028 C ATOM 17 C LIG 1 0.098 -0.481 -4.454 0.00 0.00 +0.160 C ATOM 18 O LIG 1 0.144 -0.102 -3.082 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 0.923 -0.965 -2.252 0.00 0.00 +0.191 C ENDROOT BRANCH 1 22 ATOM 20 N LIG 1 2.037 -0.880 0.957 0.00 0.00 -0.302 N ATOM 21 H LIG 1 2.369 -1.403 1.765 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 1.198 -1.633 0.187 0.00 0.00 +0.236 C ATOM 23 O LIG 1 1.170 -2.849 0.388 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 2.951 0.191 0.511 0.00 0.00 +0.161 C BRANCH 24 27 ATOM 25 N LIG 1 4.861 -1.259 1.087 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.277 -1.940 0.612 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.261 -0.023 1.319 0.00 0.00 +0.234 C ATOM 28 O LIG 1 4.737 0.795 2.094 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 5.819 -1.793 2.076 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 7.136 -0.984 2.180 0.00 0.00 +0.234 C ATOM 31 N LIG 1 7.476 -0.265 1.057 0.00 0.00 -0.301 N ATOM 32 H LIG 1 6.778 -0.175 0.320 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 7.892 -1.087 3.145 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 8.563 0.718 1.084 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 C LIG 1 8.303 1.706 -0.060 0.00 0.00 +0.328 C ATOM 36 O LIG 1 7.395 1.587 -0.877 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 9.202 2.725 -0.042 0.00 0.00 -0.467 OA ATOM 38 C LIG 1 8.992 3.727 -1.036 0.00 0.00 +0.280 C ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 9.936 0.039 0.925 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 11.024 0.753 1.661 0.00 0.00 +0.038 A ATOM 41 N LIG 1 12.075 1.391 1.055 0.00 0.00 -0.348 N ATOM 42 H LIG 1 12.243 1.476 0.062 0.00 0.00 +0.166 HD ATOM 43 C LIG 1 12.857 1.934 2.039 0.00 0.00 +0.196 A ATOM 44 N LIG 1 12.373 1.675 3.232 0.00 0.00 -0.244 NA ATOM 45 C LIG 1 11.251 0.926 3.010 0.00 0.00 +0.133 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 46 ATOM 46 C LIG 1 6.137 -3.292 1.828 0.00 0.00 +0.015 C ATOM 47 C LIG 1 4.892 -4.154 2.089 0.00 0.00 +0.010 C BRANCH 46 49 ATOM 48 C LIG 1 7.128 -4.989 0.170 0.00 0.00 +0.004 C ATOM 49 C LIG 1 6.733 -3.543 0.424 0.00 0.00 +0.002 C ENDBRANCH 46 49 ENDBRANCH 29 46 ENDBRANCH 25 29 ENDBRANCH 24 27 BRANCH 24 50 ATOM 50 C LIG 1 2.340 1.604 0.592 0.00 0.00 +0.012 C ATOM 51 C LIG 1 1.900 2.024 1.999 0.00 0.00 +0.009 C ATOM 52 C LIG 1 3.281 2.648 -0.029 0.00 0.00 +0.009 C ENDBRANCH 24 50 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 9 53 ATOM 53 C LIG 1 -6.274 1.094 0.355 0.00 0.00 +0.167 C BRANCH 53 54 ATOM 54 N LIG 1 -7.422 0.637 1.125 0.00 0.00 -0.269 N ATOM 55 H LIG 1 -7.624 1.048 2.031 0.00 0.00 +0.153 HD ATOM 56 C LIG 1 -7.984 -0.582 0.928 0.00 0.00 +0.401 C ATOM 57 O LIG 1 -7.676 -1.360 0.032 0.00 0.00 -0.226 OA BRANCH 56 58 ATOM 58 O LIG 1 -8.912 -0.785 1.890 0.00 0.00 -0.445 OA BRANCH 58 59 ATOM 59 C LIG 1 -9.635 -2.034 2.001 0.00 0.00 +0.107 C ATOM 60 C LIG 1 -8.687 -3.176 2.371 0.00 0.00 +0.055 C ATOM 61 C LIG 1 -10.613 -1.804 3.163 0.00 0.00 +0.055 C ATOM 62 C LIG 1 -10.438 -2.344 0.729 0.00 0.00 +0.055 C ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 63 ATOM 63 C LIG 1 -6.114 2.621 0.449 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C LIG 1 -7.229 3.401 -0.203 0.00 0.00 -0.045 A ATOM 65 C LIG 1 -7.365 3.435 -1.598 0.00 0.00 +0.004 A ATOM 66 C LIG 1 -8.383 4.182 -2.194 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -9.283 4.893 -1.405 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -9.162 4.866 -0.019 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -8.144 4.123 0.578 0.00 0.00 +0.004 A ENDBRANCH 63 64 ENDBRANCH 53 63 ENDBRANCH 9 53 TORSDOF 19