REMARK Name = BDB005253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.001 0.960 0.154 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -1.136 0.287 -0.713 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.112 0.678 -0.344 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.516 0.438 -0.720 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.191 1.313 0.287 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.268 2.067 1.067 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.477 2.959 1.872 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.028 1.588 0.652 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.330 1.794 0.949 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.605 1.475 0.325 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.331 1.644 1.525 0.00 0.00 -0.029 A ATOM 12 C LIG 1 3.728 1.558 2.903 0.00 0.00 +0.045 C ATOM 13 C LIG 1 5.725 1.856 1.468 0.00 0.00 +0.006 A ATOM 14 C LIG 1 6.409 1.844 0.256 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.704 1.620 -0.915 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 6.535 1.584 -2.422 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 4.321 1.434 -0.886 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.927 -1.019 -0.622 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.390 -1.694 -1.764 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.764 -3.039 -1.694 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.678 -3.721 -0.483 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.133 -5.378 -0.401 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.223 -3.070 0.660 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.850 -1.726 0.592 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.093 -0.261 0.812 0.00 0.00 +0.131 A ATOM 26 C LIG 1 -3.458 0.832 0.192 0.00 0.00 +0.060 A ATOM 27 C LIG 1 -4.231 1.879 -0.338 0.00 0.00 +0.034 A ATOM 28 C LIG 1 -5.625 1.819 -0.300 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -6.253 0.713 0.278 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -5.491 -0.321 0.833 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 -3.845 -2.050 2.360 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -3.280 -1.228 1.346 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 -6.408 2.881 -0.859 0.00 0.00 +0.099 C ATOM 34 N LIG 1 -7.049 3.730 -1.323 0.00 0.00 -0.191 NA ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 35 ATOM 35 C LIG 1 -1.431 -0.591 -1.839 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.434 -0.009 -2.836 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -1.810 -2.009 -1.418 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6