REMARK Name = BDB037453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.025 -1.760 -1.166 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.910 -1.012 -0.366 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -1.526 -0.022 0.518 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.716 0.668 0.853 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.765 0.112 0.259 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 -0.101 0.225 0.876 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.741 -1.014 0.488 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.303 -1.021 -0.322 0.00 0.00 -0.216 N ATOM 9 C LIG 1 0.358 -1.644 -0.883 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.216 -2.136 -1.621 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.254 1.586 0.298 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.791 2.569 1.154 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.115 3.839 0.673 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.912 4.136 -0.668 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.221 5.355 -1.127 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.395 3.186 -1.537 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.069 1.914 -1.059 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.233 -2.047 -0.645 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.572 -1.710 -0.890 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.502 -2.708 -1.190 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.106 -4.044 -1.224 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.785 -4.387 -0.941 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.851 -3.393 -0.640 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.766 1.803 1.633 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -1.882 2.182 1.947 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 -3.908 2.483 2.005 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -5.069 2.158 1.764 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.637 3.790 2.735 0.00 0.00 +0.204 C ATOM 29 CL LIG 1 -2.084 3.765 3.612 0.00 0.00 -0.116 Cl ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 30 ATOM 30 N LIG 1 2.183 -0.911 0.745 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.532 -1.302 1.608 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.034 -0.157 -0.032 0.00 0.00 +0.245 C ATOM 33 O LIG 1 2.697 0.462 -1.030 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.445 -0.086 0.428 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.147 1.110 0.232 0.00 0.00 +0.025 A ATOM 36 C LIG 1 6.480 1.233 0.655 0.00 0.00 +0.056 A ATOM 37 C LIG 1 7.104 0.128 1.255 0.00 0.00 +0.012 A ATOM 38 C LIG 1 6.411 -1.071 1.435 0.00 0.00 +0.001 A ATOM 39 C LIG 1 5.083 -1.181 1.021 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 7.234 2.521 0.429 0.00 0.00 +0.417 C ATOM 41 F LIG 1 8.300 2.668 1.265 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.731 2.620 -0.833 0.00 0.00 -0.166 F ATOM 43 F LIG 1 6.461 3.626 0.620 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 7 30 BRANCH 1 45 ATOM 44 C LIG 1 -1.059 -3.748 -2.718 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -1.384 -2.274 -2.497 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8