REMARK Name = BDB064332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.258 -0.396 1.181 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.516 0.570 0.251 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.985 0.086 0.351 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.863 0.432 -0.819 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -4.093 0.898 -0.354 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -5.121 1.205 -1.228 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -4.893 1.075 -2.600 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -3.654 0.618 -3.068 0.00 0.00 +0.041 A ATOM 9 CL LIG 1 -3.395 0.452 -4.761 0.00 0.00 -0.084 Cl ATOM 10 N LIG 1 -4.204 0.926 1.058 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.827 0.173 1.350 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.630 0.281 -2.180 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -2.811 0.714 1.512 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.762 -1.445 0.494 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.647 -1.543 1.451 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.983 -1.507 2.411 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.233 2.055 0.428 0.00 0.00 -0.041 A ATOM 18 C LIG 1 0.042 2.645 1.672 0.00 0.00 +0.005 A ATOM 19 C LIG 1 0.334 4.009 1.769 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.349 4.801 0.625 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 0.726 6.475 0.748 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.066 4.242 -0.615 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.226 2.880 -0.712 0.00 0.00 +0.005 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.502 0.163 0.428 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.246 1.077 0.790 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.571 -0.862 0.497 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.732 -1.998 0.061 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.497 1.369 -0.142 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.791 0.146 -0.147 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.378 -0.990 -0.707 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.660 -0.918 -1.260 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.362 0.291 -1.254 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.779 1.436 -0.694 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 4.443 3.709 0.337 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.831 2.428 0.433 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.724 0.411 -1.828 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.393 1.428 -1.859 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.184 -0.746 -2.335 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.076 -0.522 -2.674 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 14 40 ATOM 40 C LIG 1 -2.987 -2.280 0.926 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -2.886 -3.830 0.796 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.231 -4.428 1.264 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.659 -4.249 -0.667 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -1.771 -4.426 1.669 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 14 40 TORSDOF 8