REMARK Name = BDB028972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.629 -2.681 3.704 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.027 -2.315 2.441 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.578 -1.228 1.750 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.534 -0.577 2.160 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.901 -0.949 0.501 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.084 0.011 -0.533 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.118 -0.255 -1.491 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.372 -1.328 -1.068 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.839 -1.753 0.145 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.311 -2.790 0.837 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.939 -3.025 1.952 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.042 1.096 -0.665 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.760 1.266 -1.855 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.676 2.320 -1.994 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.902 3.193 -0.921 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.175 3.030 0.263 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.397 4.095 1.606 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.249 1.991 0.390 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.366 2.452 -3.302 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.558 1.494 -4.036 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.753 3.714 -3.672 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.250 4.516 -3.304 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.052 3.792 -4.638 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.835 4.198 -0.986 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.472 3.989 -1.696 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.283 -1.942 -1.805 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.072 -1.443 -1.344 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.423 -1.865 -0.071 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.729 -2.428 0.428 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.773 -0.766 -2.093 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.616 -1.578 0.645 0.00 0.00 +0.060 A ATOM 32 C LIG 1 -2.807 -2.154 1.901 0.00 0.00 +0.116 A ATOM 33 CL LIG 1 -1.648 -3.221 2.607 0.00 0.00 -0.077 Cl ATOM 34 C LIG 1 -3.975 -1.852 2.583 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -4.187 -2.390 3.796 0.00 0.00 -0.182 F ATOM 36 N LIG 1 -4.947 -1.042 2.112 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 -4.779 -0.489 0.895 0.00 0.00 +0.126 A ATOM 38 C LIG 1 -3.615 -0.731 0.156 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -5.761 0.383 0.391 0.00 0.00 -0.311 N ATOM 40 C LIG 1 -6.286 -0.004 -0.939 0.00 0.00 +0.134 C ATOM 41 C LIG 1 -7.280 1.057 -1.439 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -8.349 1.266 -0.503 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -7.818 1.700 0.759 0.00 0.00 +0.178 C ATOM 44 C LIG 1 -6.855 0.659 1.351 0.00 0.00 +0.134 C ENDBRANCH 37 39 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7