REMARK Name = BDB029170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.603 -0.232 1.792 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.988 -1.448 1.295 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.107 -1.254 0.517 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.728 -2.408 -0.096 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.035 -3.598 0.164 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -1.905 -3.633 0.970 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.564 -4.818 -0.407 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.767 -2.347 -0.747 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.401 0.134 0.515 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.344 -2.611 1.549 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.458 0.741 1.328 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.444 0.865 -0.176 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -4.548 0.810 -1.571 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -3.644 0.107 -2.276 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -5.568 1.491 -2.237 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 -5.665 1.388 -3.961 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 -6.498 2.243 -1.508 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -6.381 2.335 -0.112 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -5.363 1.631 0.550 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.294 3.154 0.724 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.517 2.883 1.895 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.856 4.254 0.133 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.380 4.706 -0.642 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.328 4.880 0.778 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.518 2.863 -2.188 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 -8.249 3.050 -1.567 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.485 -0.016 2.691 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.280 -1.072 1.392 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.653 -1.877 1.472 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.827 0.116 1.944 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.408 1.199 1.897 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.575 -0.546 -0.341 0.00 0.00 +0.127 A ATOM 33 N LIG 1 4.815 -1.793 -0.793 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 3.916 -2.766 -0.534 0.00 0.00 +0.235 A ATOM 35 F LIG 1 4.211 -3.989 -1.004 0.00 0.00 -0.182 F ATOM 36 C LIG 1 2.745 -2.577 0.177 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.681 -3.906 0.460 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.476 -1.296 0.656 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.408 -0.285 0.385 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 6.865 0.028 -2.655 0.00 0.00 +0.030 C ATOM 41 C LIG 1 6.834 0.016 -1.126 0.00 0.00 +0.097 C ATOM 42 N LIG 1 5.498 0.441 -0.646 0.00 0.00 -0.308 N ATOM 43 C LIG 1 5.413 1.796 -0.083 0.00 0.00 +0.135 C ATOM 44 C LIG 1 6.388 2.747 -0.797 0.00 0.00 +0.179 C ATOM 45 O LIG 1 7.757 2.325 -0.796 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 7.927 0.929 -0.525 0.00 0.00 +0.182 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7