REMARK Name = BDB028982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.229 -3.401 -3.289 0.00 0.00 +0.153 C ATOM 2 N LIG 1 0.056 -2.692 -2.060 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -1.002 -2.009 -1.446 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -2.146 -1.990 -1.889 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.606 -1.332 -0.228 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -1.289 -0.520 0.720 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.349 -0.156 1.672 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.857 -0.716 1.329 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.711 -1.425 0.168 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.723 -2.081 -0.451 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.340 -2.690 -1.535 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.678 -0.101 0.789 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.005 1.244 1.016 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.344 1.671 1.085 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.364 0.723 0.924 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.036 -0.621 0.701 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.286 -1.799 0.509 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.706 -1.034 0.635 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.572 3.126 1.329 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.640 3.907 1.482 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.859 3.572 1.381 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.029 4.553 1.551 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.640 2.935 1.266 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.688 1.092 0.983 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.218 0.283 0.832 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 2.085 -0.612 2.095 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 3.023 0.430 1.522 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.703 0.012 0.386 0.00 0.00 -0.280 N ATOM 29 H LIG 1 3.230 -0.712 -0.163 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 3.125 1.542 2.032 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.721 0.757 -0.269 0.00 0.00 +0.096 A ATOM 32 C LIG 1 4.901 0.611 -1.650 0.00 0.00 +0.119 A ATOM 33 CL LIG 1 3.907 -0.444 -2.589 0.00 0.00 -0.077 Cl ATOM 34 C LIG 1 5.900 1.355 -2.276 0.00 0.00 +0.236 A ATOM 35 F LIG 1 6.073 1.234 -3.602 0.00 0.00 -0.182 F ATOM 36 N LIG 1 6.734 2.202 -1.639 0.00 0.00 -0.187 NA ATOM 37 C LIG 1 6.565 2.299 -0.305 0.00 0.00 +0.253 A ATOM 38 F LIG 1 7.420 3.090 0.360 0.00 0.00 -0.181 F ATOM 39 C LIG 1 5.601 1.605 0.414 0.00 0.00 +0.200 A ATOM 40 F LIG 1 5.612 1.682 1.752 0.00 0.00 -0.199 F ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6