REMARK Name = BDB011231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.627 0.369 0.468 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.665 -0.188 -0.388 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.519 0.435 -0.117 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.925 0.404 -0.605 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.483 1.540 0.187 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.548 2.102 1.084 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.694 2.993 1.904 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.319 1.403 0.826 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.017 1.377 1.213 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.862 1.882 0.184 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.605 2.067 -1.000 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.990 2.134 -2.371 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.994 2.286 -0.914 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.632 2.380 0.322 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.884 2.268 1.485 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.662 2.400 3.015 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.513 2.030 1.422 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.670 -0.917 -0.406 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.799 -1.617 0.820 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.168 -1.170 2.111 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.530 -2.824 0.853 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.133 -3.335 -0.292 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.017 -4.808 -0.215 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.015 -2.662 -1.498 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.291 -1.470 -1.552 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 26 C LIG 1 5.353 0.427 -0.056 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.999 0.788 -0.076 0.00 0.00 +0.026 A ATOM 28 C LIG 1 3.034 -0.036 0.518 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.449 -1.219 1.149 0.00 0.00 +0.129 A ATOM 30 C LIG 1 4.793 -1.600 1.142 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.747 -0.776 0.543 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 8.597 2.261 -0.684 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.610 1.332 -0.193 0.00 0.00 -0.314 N ATOM 34 H LIG 1 7.756 0.934 0.724 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 6.334 1.329 -0.719 0.00 0.00 +0.244 C ATOM 36 O LIG 1 5.983 2.036 -1.656 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.543 -2.079 1.716 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 2.371 -1.771 3.099 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.945 -1.192 -1.417 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.430 -2.581 -1.047 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.477 -0.767 -2.810 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6