REMARK Name = BDB023762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.440 2.190 0.516 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.265 1.354 1.218 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.273 0.934 0.366 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.292 0.041 0.894 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -5.073 -0.256 2.228 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.936 -1.073 3.036 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -5.074 -1.425 4.236 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -4.137 -0.230 4.388 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -4.010 0.255 2.974 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.227 -0.407 0.236 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.053 1.549 -0.902 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -3.077 1.037 2.526 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.902 2.309 -0.771 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.810 1.464 -2.144 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -5.073 2.595 -2.927 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -4.629 3.806 -2.553 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.809 2.489 -4.105 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -6.034 3.589 -4.839 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.317 1.258 -4.515 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.091 0.120 -3.729 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.306 0.225 -2.570 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -6.687 -1.180 -4.124 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -7.050 -1.369 -5.280 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.873 -2.122 -3.152 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -7.412 -2.937 -3.419 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.878 -1.880 -2.167 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.035 1.218 -5.683 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.221 0.278 -5.906 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.276 2.867 1.061 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -0.051 0.858 1.688 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.940 0.621 2.134 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.020 2.026 0.943 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.919 2.409 0.249 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 3.247 -0.923 1.445 0.00 0.00 +0.123 A ATOM 35 N LIG 1 2.949 -2.082 2.072 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 1.695 -2.266 2.544 0.00 0.00 +0.134 A ATOM 37 C LIG 1 0.683 -1.331 2.434 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 -0.878 -1.703 3.059 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 0.972 -0.122 1.802 0.00 0.00 +0.057 A ATOM 40 C LIG 1 2.272 0.073 1.321 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 5.357 1.413 0.097 0.00 0.00 +0.029 C ATOM 42 C LIG 1 4.776 0.042 -0.260 0.00 0.00 +0.086 C ATOM 43 N LIG 1 4.550 -0.733 0.982 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.461 -1.870 1.215 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.884 -1.542 0.717 0.00 0.00 +0.104 C ATOM 46 N LIG 1 6.962 -1.297 -0.741 0.00 0.00 -0.292 NA ATOM 47 C LIG 1 5.692 -0.736 -1.255 0.00 0.00 +0.107 C BRANCH 46 48 ATOM 48 C LIG 1 8.103 -0.412 -1.048 0.00 0.00 +0.108 C ATOM 49 C LIG 1 9.445 -1.138 -0.831 0.00 0.00 +0.181 C ATOM 50 O LIG 1 9.877 -0.790 -2.177 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 8.494 -0.516 -2.535 0.00 0.00 +0.181 C ENDBRANCH 46 48 ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 8