REMARK Name = BDB041924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.827 -0.852 1.062 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.109 0.152 -0.068 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.416 -0.217 -0.829 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.162 0.679 -1.238 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.643 -1.581 -1.134 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.814 -2.529 -0.503 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.702 -3.913 -0.676 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.491 -4.345 -0.222 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.065 -3.357 0.565 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.873 -2.213 0.462 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.837 -0.028 1.952 0.00 0.00 +0.034 A ATOM 12 C LIG 1 0.647 -0.185 1.226 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.513 -0.718 1.813 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -0.439 -1.135 3.153 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.749 -1.013 3.873 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.882 -0.456 3.276 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 4.173 0.846 1.774 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.909 0.597 1.285 0.00 0.00 -0.282 N ATOM 19 H LIG 1 2.717 0.920 0.342 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 4.650 0.470 2.837 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 5.248 3.741 -0.570 0.00 0.00 +0.035 C ATOM 22 C LIG 1 4.536 2.794 0.343 0.00 0.00 -0.020 C ATOM 23 C LIG 1 5.020 1.627 0.818 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.377 1.025 0.552 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.606 0.771 -0.880 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 5.930 -0.478 -1.327 0.00 0.00 +0.086 C ATOM 27 C LIG 1 7.204 -0.790 -2.136 0.00 0.00 +0.031 C ATOM 28 C LIG 1 7.912 0.087 -1.082 0.00 0.00 +0.086 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -3.655 -4.888 -1.072 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -5.017 -4.701 -0.821 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.938 -5.685 -1.187 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -5.498 -6.867 -1.782 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.136 -7.076 -1.996 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.213 -6.096 -1.629 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -2.202 1.531 0.419 0.00 0.00 -0.297 N ATOM 36 H LIG 1 -3.087 1.854 0.808 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.341 2.527 -0.013 0.00 0.00 +0.282 C ATOM 38 O LIG 1 -0.345 2.296 -0.694 0.00 0.00 -0.267 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.724 3.926 0.413 0.00 0.00 +0.216 A ATOM 40 N LIG 1 -0.897 4.932 0.068 0.00 0.00 -0.219 NA ATOM 41 C LIG 1 -1.251 6.179 0.471 0.00 0.00 +0.147 A ATOM 42 C LIG 1 -2.417 6.406 1.188 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -3.195 5.306 1.478 0.00 0.00 +0.115 A ATOM 44 N LIG 1 -2.875 4.053 1.113 0.00 0.00 -0.232 NA BRANCH 41 45 ATOM 45 C LIG 1 -0.371 7.360 0.090 0.00 0.00 +0.434 C ATOM 46 F LIG 1 -0.782 7.966 -1.060 0.00 0.00 -0.164 F ATOM 47 F LIG 1 -0.375 8.341 1.041 0.00 0.00 -0.164 F ATOM 48 F LIG 1 0.939 7.037 -0.095 0.00 0.00 -0.164 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -4.526 -1.842 -2.275 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -6.002 -1.580 -1.995 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 10