REMARK Name = BDB017923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.140 0.130 1.494 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.472 -0.982 0.959 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.102 -0.896 0.745 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.212 -1.935 0.238 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.060 -1.408 0.230 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.117 -0.015 0.710 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.592 -3.034 -0.118 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.343 0.231 1.031 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.982 1.311 1.599 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.303 2.405 1.958 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.362 1.268 1.828 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.055 0.067 1.930 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.667 -0.449 3.185 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.526 -0.399 4.287 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.796 0.154 4.152 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.852 0.217 5.507 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.217 0.647 2.922 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.357 0.596 1.821 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.825 -0.365 3.243 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.648 0.113 1.792 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.506 -0.747 0.800 0.00 0.00 +0.029 C ATOM 22 C LIG 1 5.388 -0.281 -0.673 0.00 0.00 +0.035 C ATOM 23 C LIG 1 6.636 0.453 -1.143 0.00 0.00 +0.160 C ATOM 24 O LIG 1 7.804 -0.359 -1.077 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 7.855 -1.258 0.028 0.00 0.00 +0.160 C ATOM 26 C LIG 1 6.998 -0.812 1.204 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 5.148 1.456 1.738 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 4.834 1.859 0.912 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.560 0.737 -0.418 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.486 2.154 -0.348 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -2.596 2.783 -1.180 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -3.485 3.810 -0.475 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -2.471 4.277 -1.469 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -3.278 1.925 -2.200 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -4.232 1.218 -1.904 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -2.774 2.004 -3.462 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -1.940 2.526 -3.681 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -3.171 1.401 -4.171 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -2.209 -2.124 -0.318 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -2.480 -1.909 -1.801 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -3.756 -2.094 -2.381 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -3.961 -1.902 -3.760 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -2.898 -1.537 -4.577 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -3.158 -1.271 -6.255 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -1.627 -1.385 -4.043 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -1.422 -1.577 -2.674 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -5.173 -2.676 -1.454 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -6.104 -3.257 -2.405 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -4.691 -3.477 -0.345 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -5.917 -1.204 -0.810 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11