REMARK Name = BDB041806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.446 2.140 -0.708 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.775 3.258 -0.178 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.398 3.350 -0.066 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.176 4.445 0.785 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.317 5.028 1.154 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.516 2.336 -0.706 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.191 0.965 -0.535 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -4.261 4.459 0.350 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.658 1.014 -1.047 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.127 0.042 -1.653 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.120 2.500 -0.136 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.266 1.940 1.093 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.582 2.062 1.569 0.00 0.00 -0.033 A ATOM 14 C LIG 1 2.517 2.777 0.811 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.143 3.368 -0.394 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.836 3.230 -0.863 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 1.993 1.406 2.872 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 2.972 0.312 2.696 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 3.531 -0.036 4.010 0.00 0.00 +0.105 C BRANCH 18 20 ATOM 20 C LIG 1 2.325 -0.851 2.063 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 C LIG 1 3.320 -1.869 1.575 0.00 0.00 -0.005 C ATOM 22 C LIG 1 3.453 -2.210 0.284 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 C LIG 1 4.425 -3.194 -0.238 0.00 0.00 +0.332 C ATOM 24 O LIG 1 4.504 -3.451 -1.430 0.00 0.00 -0.246 OA BRANCH 23 25 ATOM 25 O LIG 1 5.162 -3.732 0.760 0.00 0.00 -0.456 OA BRANCH 25 26 ATOM 26 C LIG 1 6.219 -4.683 0.479 0.00 0.00 +0.106 C ATOM 27 C LIG 1 6.729 -5.121 1.859 0.00 0.00 +0.055 C ATOM 28 C LIG 1 7.364 -4.003 -0.280 0.00 0.00 +0.055 C ATOM 29 C LIG 1 5.701 -5.920 -0.264 0.00 0.00 +0.055 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 30 ATOM 30 C LIG 1 -5.439 5.199 0.071 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -6.037 5.139 -1.193 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -7.173 5.905 -1.467 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -7.704 6.745 -0.488 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.087 6.840 0.760 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.947 6.082 1.036 0.00 0.00 +0.028 A ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 -1.495 -0.106 -1.258 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -1.884 -0.350 -2.164 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -0.818 -1.094 -0.584 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -0.652 -1.106 0.629 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -0.317 -2.232 -1.403 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -0.157 -3.479 -0.782 0.00 0.00 +0.025 A ATOM 42 C LIG 1 0.297 -4.594 -1.510 0.00 0.00 +0.056 A ATOM 43 C LIG 1 0.620 -4.429 -2.864 0.00 0.00 +0.012 A ATOM 44 C LIG 1 0.485 -3.182 -3.480 0.00 0.00 +0.001 A ATOM 45 C LIG 1 0.023 -2.082 -2.751 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 0.449 -5.938 -0.839 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -0.430 -6.119 0.187 0.00 0.00 -0.166 F ATOM 48 F LIG 1 1.688 -6.123 -0.306 0.00 0.00 -0.166 F ATOM 49 F LIG 1 0.244 -6.984 -1.689 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -6.472 1.844 -2.151 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -5.897 1.941 -0.740 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 13