REMARK Name = BDB064327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.173 0.237 -1.164 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.389 -0.712 -0.078 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.924 -0.500 -0.158 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.688 -0.808 1.099 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.827 -1.548 0.780 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.754 -1.890 1.749 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.504 -1.505 3.065 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.358 -0.769 3.397 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.626 -1.925 4.302 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.974 -1.815 -0.604 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.740 -1.247 -0.968 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.443 -0.406 2.406 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.663 -1.426 -1.169 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.980 1.008 -0.528 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.930 1.152 -1.551 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -1.285 0.902 -2.472 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.138 -2.139 -0.076 0.00 0.00 -0.039 A ATOM 18 C LIG 1 0.516 -2.827 -1.239 0.00 0.00 +0.042 A ATOM 19 C LIG 1 1.012 -4.128 -1.160 0.00 0.00 +0.124 A ATOM 20 F LIG 1 1.371 -4.759 -2.285 0.00 0.00 -0.205 F ATOM 21 C LIG 1 1.139 -4.778 0.058 0.00 0.00 +0.038 A ATOM 22 C LIG 1 0.758 -4.118 1.222 0.00 0.00 +0.003 A ATOM 23 C LIG 1 0.262 -2.813 1.154 0.00 0.00 +0.004 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.510 0.219 -0.494 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.438 -0.755 -0.777 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.387 1.024 -0.603 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.327 2.205 -0.274 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.740 -0.491 0.035 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.787 0.551 0.006 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.133 1.822 0.470 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.422 2.067 0.951 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.372 1.041 0.953 0.00 0.00 +0.062 A ATOM 33 C LIG 1 6.029 -0.243 0.510 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 5.160 -2.823 -0.266 0.00 0.00 +0.277 C ATOM 35 O LIG 1 4.294 -1.706 -0.433 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.748 1.262 1.453 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.359 0.427 2.095 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.267 2.451 1.082 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.734 2.950 0.435 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 -3.346 1.548 -1.003 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -3.519 3.095 -1.094 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -3.329 3.755 0.283 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.960 3.378 -1.569 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.551 3.740 -2.098 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 14 40 TORSDOF 8