REMARK Name = BDB023587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.617 -1.273 -0.599 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.977 -0.345 -1.438 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.405 -0.223 -1.368 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.276 0.629 -2.173 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.572 0.339 -1.805 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.655 -0.602 -0.678 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.873 1.409 -3.013 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.199 -0.963 -0.504 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.587 -1.889 0.310 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.307 -2.653 1.140 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.803 -2.040 0.275 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.574 -1.771 -1.077 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.114 -2.809 -1.915 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.958 -3.855 -2.304 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.281 -3.874 -1.877 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.318 -5.159 -2.357 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.771 -2.850 -1.075 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.927 -1.804 -0.687 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.142 -1.469 -0.597 0.00 0.00 +0.091 C ATOM 20 C LIG 1 3.821 -0.952 -1.878 0.00 0.00 +0.047 C BRANCH 19 26 ATOM 21 C LIG 1 7.168 3.090 1.591 0.00 0.00 +0.109 C ATOM 22 C LIG 1 7.039 1.679 2.107 0.00 0.00 +0.212 C ATOM 23 N LIG 1 6.018 0.900 1.578 0.00 0.00 -0.302 N ATOM 24 C LIG 1 5.016 1.385 0.631 0.00 0.00 +0.108 C ATOM 25 C LIG 1 3.676 0.672 0.804 0.00 0.00 +0.025 C ATOM 26 C LIG 1 3.781 -0.869 0.703 0.00 0.00 +0.028 C ATOM 27 C LIG 1 5.228 -1.354 0.950 0.00 0.00 +0.025 C ATOM 28 C LIG 1 5.932 -0.495 1.994 0.00 0.00 +0.108 C ATOM 29 O LIG 1 7.816 1.258 2.964 0.00 0.00 -0.276 OA ENDBRANCH 19 26 BRANCH 19 30 ATOM 30 O LIG 1 3.357 -2.890 -0.632 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 3.405 -3.224 0.278 0.00 0.00 +0.211 HD ENDBRANCH 19 30 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -3.131 0.181 0.416 0.00 0.00 -0.345 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.111 -0.403 1.718 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 C LIG 1 -3.941 0.499 2.629 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 O LIG 1 -5.267 0.617 2.117 0.00 0.00 -0.393 OA ATOM 36 H LIG 1 -5.159 0.912 1.188 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 37 ATOM 37 C LIG 1 -3.701 1.139 -2.265 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -4.078 2.292 -1.351 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -3.252 3.360 -1.302 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -3.626 4.386 -0.506 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -4.783 4.393 0.233 0.00 0.00 +0.077 A ATOM 42 CL LIG 1 -5.226 5.711 1.226 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -5.558 3.263 0.123 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -5.230 2.193 -0.643 0.00 0.00 -0.237 NA ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10