REMARK Name = BDB005443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.195 0.592 -0.954 0.00 0.00 +0.142 A ATOM 2 N LIG 1 1.126 -0.309 -0.991 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.012 0.445 -0.785 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.450 0.275 -0.618 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.829 1.720 -0.446 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.705 2.591 -0.404 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.676 3.796 -0.211 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.424 1.732 -0.657 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.766 1.838 -0.764 0.00 0.00 -0.223 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.144 2.130 -0.093 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.295 1.675 -0.770 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.253 0.882 -2.045 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.568 2.036 -0.284 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.705 2.878 0.818 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.569 3.377 1.440 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.731 4.427 2.794 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.301 3.015 0.988 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.794 -0.605 0.585 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.388 -1.883 0.458 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.795 -2.500 -0.854 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.675 -2.630 1.620 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.352 -2.145 2.885 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.704 -3.089 4.279 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.744 -0.908 3.022 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.467 -0.148 1.885 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.428 0.010 0.043 0.00 0.00 -0.037 A ATOM 27 C LIG 1 3.611 0.246 -1.082 0.00 0.00 +0.021 A ATOM 28 C LIG 1 4.179 0.217 -2.366 0.00 0.00 +0.012 A ATOM 29 C LIG 1 5.526 -0.098 -2.546 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.326 -0.366 -1.440 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.785 -0.303 -0.156 0.00 0.00 +0.004 A BRANCH 26 33 ATOM 32 C LIG 1 4.141 1.537 2.021 0.00 0.00 +0.009 C ATOM 33 C LIG 1 3.918 0.140 1.462 0.00 0.00 +0.032 C ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.139 -1.756 -1.165 0.00 0.00 +0.083 C ATOM 35 C LIG 1 1.775 -2.223 -2.474 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.709 -2.500 0.042 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5