REMARK Name = BDB029104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.480 -0.949 -2.005 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.555 -1.351 -2.754 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.690 -1.219 -1.978 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.969 -1.544 -2.579 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.859 -1.974 -3.909 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.633 -2.063 -4.555 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.077 -2.335 -4.601 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.038 -1.457 -1.980 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.290 -0.754 -0.694 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.475 -1.780 -4.036 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.909 -0.618 -0.738 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.067 -0.462 0.498 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.895 0.753 1.173 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.649 1.046 2.317 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.558 0.104 2.814 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.733 -1.108 2.135 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.841 -2.304 2.705 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.994 -1.388 0.984 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.426 2.363 2.962 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.342 2.933 2.917 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.508 2.928 3.600 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.365 3.895 3.873 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.442 2.711 3.263 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.270 0.317 3.965 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -5.892 1.078 4.447 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.091 -0.923 -2.456 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 1.653 0.865 -2.212 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.701 1.872 -2.108 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.407 0.497 -2.645 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.302 1.388 -3.122 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 4.409 0.014 0.096 0.00 0.00 +0.123 A ATOM 32 N LIG 1 4.837 -1.171 -0.393 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 4.257 -1.682 -1.508 0.00 0.00 +0.134 A ATOM 34 C LIG 1 3.210 -1.083 -2.187 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 2.733 -1.765 -3.697 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.713 0.111 -1.664 0.00 0.00 +0.057 A ATOM 37 C LIG 1 3.351 0.671 -0.540 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 7.479 0.245 1.036 0.00 0.00 +0.029 C ATOM 39 C LIG 1 6.202 -0.203 1.770 0.00 0.00 +0.086 C ATOM 40 N LIG 1 5.017 0.514 1.239 0.00 0.00 -0.310 N ATOM 41 C LIG 1 4.838 1.917 1.654 0.00 0.00 +0.122 C ATOM 42 C LIG 1 5.634 2.274 2.935 0.00 0.00 +0.100 C ATOM 43 N LIG 1 5.656 1.181 3.915 0.00 0.00 -0.313 NA ATOM 44 H LIG 1 4.681 0.916 4.084 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 6.315 -0.006 3.320 0.00 0.00 +0.103 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7