REMARK Name = BDB010906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.173 2.080 -0.845 0.00 0.00 +0.156 A ATOM 2 N LIG 1 -0.196 0.886 -0.235 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.325 0.422 -0.877 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.448 1.256 -1.978 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.370 1.116 -2.942 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -3.188 0.080 -2.734 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -3.177 -0.770 -1.686 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -2.254 -0.600 -0.711 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -0.527 2.256 -1.954 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.227 -0.163 -3.756 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -4.254 0.710 -4.797 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -5.280 0.269 -5.571 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -5.657 0.768 -6.616 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -5.790 -0.833 -4.942 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -6.570 -1.387 -5.270 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -5.123 -1.107 -3.791 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.372 -1.482 0.443 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.658 -0.971 1.720 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -2.783 -1.829 2.814 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -3.104 -1.176 4.373 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -2.644 -3.205 2.655 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.389 -3.731 1.390 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.261 -2.875 0.293 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 1.501 4.161 -1.307 0.00 0.00 +0.063 C ATOM 25 C LIG 1 1.244 3.022 -0.313 0.00 0.00 +0.207 C ATOM 26 F LIG 1 2.427 2.324 -0.223 0.00 0.00 -0.227 F BRANCH 25 27 ATOM 27 C LIG 1 0.873 3.639 1.045 0.00 0.00 +0.085 A ATOM 28 N LIG 1 -0.440 3.816 1.360 0.00 0.00 -0.256 NA ATOM 29 C LIG 1 -0.734 4.367 2.558 0.00 0.00 +0.111 A ATOM 30 C LIG 1 0.221 4.750 3.483 0.00 0.00 +0.020 A ATOM 31 C LIG 1 1.559 4.562 3.160 0.00 0.00 +0.003 A ATOM 32 C LIG 1 1.893 4.003 1.929 0.00 0.00 +0.027 A ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.545 0.233 0.833 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.748 -0.596 0.340 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.314 -1.915 -0.319 0.00 0.00 +0.005 C ATOM 36 C LIG 1 2.513 -2.758 -0.749 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.461 -3.034 0.424 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.676 -3.834 -0.042 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.897 -1.723 1.088 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.697 -0.880 1.515 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6