REMARK Name = BDB006579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.126 -0.850 0.482 0.00 0.00 +0.140 A ATOM 2 N LIG 1 -0.423 0.157 -0.171 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -0.921 1.380 0.264 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.778 1.034 1.306 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -2.417 2.009 2.066 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.144 3.311 1.703 0.00 0.00 +0.111 A ATOM 7 N LIG 1 -1.334 3.679 0.676 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.723 2.726 -0.077 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.876 -0.319 1.432 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.762 4.424 2.446 0.00 0.00 +0.181 A ATOM 11 N LIG 1 -2.502 5.698 2.058 0.00 0.00 -0.288 N ATOM 12 H LIG 1 -1.920 5.990 1.290 0.00 0.00 +0.172 HD ATOM 13 C LIG 1 -3.195 6.503 2.906 0.00 0.00 +0.342 A ATOM 14 O LIG 1 -3.238 7.720 2.899 0.00 0.00 -0.245 OA ATOM 15 N LIG 1 -3.844 5.640 3.780 0.00 0.00 -0.226 N ATOM 16 H LIG 1 -4.454 5.908 4.540 0.00 0.00 +0.194 HD ATOM 17 N LIG 1 -3.560 4.331 3.473 0.00 0.00 -0.150 NA ENDBRANCH 6 10 BRANCH 8 18 ATOM 18 C LIG 1 0.042 3.224 -1.206 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -0.384 3.035 -2.529 0.00 0.00 +0.033 A ATOM 20 C LIG 1 0.379 3.537 -3.579 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 -0.115 3.299 -5.205 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 1.546 4.223 -3.281 0.00 0.00 +0.130 A ATOM 23 N LIG 1 1.988 4.439 -2.020 0.00 0.00 -0.261 NA ATOM 24 C LIG 1 1.218 3.950 -1.017 0.00 0.00 +0.120 A ENDBRANCH 8 18 BRANCH 1 25 ATOM 25 C LIG 1 -1.019 -2.349 0.232 0.00 0.00 +0.187 C BRANCH 25 26 ATOM 26 C LIG 1 -2.223 -3.090 0.863 0.00 0.00 +0.025 C ATOM 27 C LIG 1 -2.188 -4.616 0.762 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -3.586 -5.023 1.210 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.505 -3.915 0.698 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.588 -2.784 0.229 0.00 0.00 +0.006 C ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 O LIG 1 -0.979 -2.559 -1.183 0.00 0.00 -0.369 OA BRANCH 31 33 ATOM 32 C LIG 1 -0.117 -3.701 -3.091 0.00 0.00 +0.034 C ATOM 33 C LIG 1 0.002 -3.512 -1.592 0.00 0.00 +0.157 C ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 0.705 -0.041 -1.064 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.999 -0.503 -0.364 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.517 0.534 0.647 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.834 0.095 1.285 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.905 -0.206 0.230 0.00 0.00 -0.014 C ATOM 39 C LIG 1 6.193 -0.692 0.891 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.393 -1.238 -0.782 0.00 0.00 +0.003 C ATOM 41 C LIG 1 3.079 -0.794 -1.420 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8