REMARK Name = BDB017016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.110 -0.100 0.470 0.00 0.00 +0.107 A ATOM 2 N LIG 1 1.887 -0.645 1.719 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 1.098 -1.677 1.519 0.00 0.00 +0.200 A ATOM 4 N LIG 1 0.799 -1.825 0.197 0.00 0.00 -0.335 N ATOM 5 C LIG 1 1.465 -0.850 -0.495 0.00 0.00 +0.117 A ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 4.173 2.568 -1.149 0.00 0.00 +0.062 A ATOM 7 C LIG 1 3.490 1.364 -0.986 0.00 0.00 +0.045 A ATOM 8 C LIG 1 2.873 1.121 0.232 0.00 0.00 +0.091 A ATOM 9 N LIG 1 2.916 2.014 1.254 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 3.558 3.183 1.054 0.00 0.00 +0.112 A ATOM 11 C LIG 1 4.197 3.511 -0.124 0.00 0.00 +0.035 A BRANCH 6 13 ATOM 12 O LIG 1 4.346 2.480 -3.512 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 4.830 2.824 -2.448 0.00 0.00 +0.337 C BRANCH 13 14 ATOM 14 O LIG 1 6.032 3.423 -2.329 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 6.382 3.471 -1.419 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 C LIG 1 -0.096 -2.815 -0.369 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -1.492 -2.247 -0.670 0.00 0.00 +0.106 C BRANCH 17 18 ATOM 18 N LIG 1 -2.237 -1.894 0.554 0.00 0.00 -0.294 NA BRANCH 18 19 ATOM 19 C LIG 1 -2.810 -3.067 1.245 0.00 0.00 +0.057 C ATOM 20 C LIG 1 -4.219 -3.145 1.772 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -3.831 -3.945 0.567 0.00 0.00 +0.020 C ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 -3.114 -0.728 0.388 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 C LIG 1 -2.346 0.559 0.144 0.00 0.00 -0.032 A ATOM 24 C LIG 1 -2.524 1.292 -1.038 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -1.780 2.457 -1.273 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 -2.047 3.287 -2.765 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 -0.856 2.903 -0.322 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 0.113 4.314 -0.559 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -0.690 2.189 0.865 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -1.431 1.028 1.097 0.00 0.00 +0.006 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 9