REMARK Name = BDB029235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.867 -1.964 -3.893 0.00 0.00 +0.153 C ATOM 2 N LIG 1 4.231 -0.953 -3.076 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.791 -0.687 -1.820 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.778 -1.268 -1.378 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 4.078 0.341 -1.091 0.00 0.00 +0.091 A ATOM 6 C LIG 1 4.253 0.952 0.180 0.00 0.00 +0.014 A ATOM 7 C LIG 1 3.221 1.867 0.323 0.00 0.00 +0.097 A ATOM 8 N LIG 1 2.448 1.826 -0.812 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.962 0.898 -1.676 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.421 0.606 -2.883 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.090 -0.304 -3.528 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 5.272 0.751 1.194 0.00 0.00 -0.013 A ATOM 13 C LIG 1 6.627 0.796 0.848 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.616 0.585 1.818 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.252 0.359 3.153 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.896 0.311 3.496 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.391 0.024 5.123 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.912 0.505 2.524 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 9.028 0.617 1.367 0.00 0.00 +0.245 C ATOM 20 O LIG 1 9.402 1.328 0.446 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 9.900 -0.211 2.027 0.00 0.00 -0.325 N ATOM 22 H LIG 1 10.803 -0.300 1.573 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 9.541 -1.064 2.445 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.187 0.204 4.146 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 9.060 0.485 3.810 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.291 2.661 -1.075 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.008 1.953 -0.745 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.320 0.920 -1.614 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.368 0.716 -2.344 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.701 2.335 0.197 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.458 0.072 -1.591 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.608 -0.881 -2.599 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.473 -1.067 -3.881 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -2.721 -1.699 -2.560 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -3.678 -1.629 -1.607 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -3.556 -0.710 -0.623 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -2.443 0.139 -0.599 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -4.540 -0.670 0.370 0.00 0.00 -0.312 N ATOM 39 C LIG 1 -4.820 0.622 1.030 0.00 0.00 +0.125 C ATOM 40 C LIG 1 -5.994 0.527 2.052 0.00 0.00 +0.075 C ATOM 41 N LIG 1 -7.223 -0.090 1.515 0.00 0.00 -0.286 NA ATOM 42 C LIG 1 -6.767 -1.472 1.245 0.00 0.00 +0.075 C ATOM 43 C LIG 1 -6.159 -1.822 2.611 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -5.655 -0.483 3.157 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -5.691 -1.571 0.127 0.00 0.00 +0.125 C BRANCH 41 46 ATOM 46 C LIG 1 -7.814 0.622 0.363 0.00 0.00 +0.198 C BRANCH 46 47 ATOM 47 C LIG 1 -9.105 0.037 -0.245 0.00 0.00 +0.402 C ATOM 48 F LIG 1 -8.883 -1.167 -0.821 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -9.581 0.860 -1.211 0.00 0.00 -0.169 F ATOM 50 F LIG 1 -10.082 -0.113 0.675 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9