REMARK Name = BDB011258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.669 0.589 0.630 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.736 0.215 -0.340 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.499 0.470 0.183 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.909 0.324 -0.256 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.603 0.817 0.976 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.688 1.338 1.930 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.926 1.954 2.956 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.382 1.031 1.418 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.973 1.120 1.720 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.873 1.429 0.827 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.055 0.686 0.991 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.061 -0.761 1.397 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.290 1.318 0.766 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.350 2.670 0.423 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.173 3.402 0.302 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.246 5.069 -0.118 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.938 2.792 0.503 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.307 -1.090 -0.630 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.028 -1.319 -1.814 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.404 -2.614 -2.180 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.065 -3.691 -1.365 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.527 -5.285 -1.818 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.357 -3.486 -0.184 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.982 -2.191 0.183 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.793 -0.722 0.912 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.124 0.455 0.517 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.863 1.560 0.069 0.00 0.00 +0.026 A ATOM 28 C LIG 1 5.256 1.495 -0.018 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.917 0.317 0.342 0.00 0.00 +0.016 A ATOM 30 C LIG 1 5.188 -0.784 0.809 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.988 2.683 -0.526 0.00 0.00 +0.242 C ATOM 32 O LIG 1 5.449 3.509 -1.250 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 7.286 2.839 -0.124 0.00 0.00 -0.325 N ATOM 34 H LIG 1 7.650 2.363 0.689 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 7.713 3.724 -0.369 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 3.653 -2.904 1.877 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.004 -1.750 1.363 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.965 -0.325 -1.680 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.515 -1.749 -1.670 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.786 0.598 -2.581 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6