REMARK Name = BDB029127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.851 -0.394 1.833 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.484 -1.284 1.010 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.457 -0.604 0.310 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.271 -1.355 -0.626 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.898 -2.702 -0.716 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.885 -3.242 0.065 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.642 -3.552 -1.620 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.207 -0.864 -1.254 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.390 0.766 0.694 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.156 -2.595 0.924 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.389 0.856 1.648 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.145 1.921 0.234 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.532 1.841 0.082 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.263 2.928 -0.420 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.605 4.133 -0.710 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.219 4.220 -0.544 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 3.357 5.675 -0.895 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 3.493 3.119 -0.084 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.726 2.810 -0.644 0.00 0.00 +0.245 C ATOM 20 O LIG 1 8.422 3.815 -0.738 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.256 1.558 -0.794 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.217 1.527 -1.104 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.670 0.770 -1.049 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.284 5.237 -1.161 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.249 5.062 -1.093 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.776 -0.723 2.753 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.786 -1.606 1.111 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.017 -2.255 0.940 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.582 -0.640 2.084 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.395 0.211 2.439 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.155 -1.171 -0.487 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.145 -2.183 -1.381 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.057 -2.985 -1.437 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.941 -2.834 -0.633 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.629 -3.938 -0.796 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.930 -1.786 0.291 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.053 -0.953 0.347 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 -7.426 0.427 -0.905 0.00 0.00 +0.170 C ATOM 39 C LIG 1 -7.181 0.541 0.601 0.00 0.00 +0.213 C ATOM 40 F LIG 1 -7.789 -0.492 1.253 0.00 0.00 -0.241 F ATOM 41 C LIG 1 -5.661 0.391 0.739 0.00 0.00 +0.146 C ATOM 42 N LIG 1 -5.240 -0.326 -0.473 0.00 0.00 -0.310 N ATOM 43 C LIG 1 -6.409 -0.656 -1.292 0.00 0.00 +0.141 C BRANCH 38 45 ATOM 44 C LIG 1 -9.721 1.039 -0.932 0.00 0.00 +0.194 C ATOM 45 O LIG 1 -8.751 0.062 -1.284 0.00 0.00 -0.375 OA ENDBRANCH 38 45 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8