REMARK Name = BDB041725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.220 -2.226 0.130 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.046 -1.117 0.370 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.619 0.052 0.974 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.810 0.700 1.377 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.891 0.042 0.946 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.984 1.923 2.204 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.168 0.297 1.229 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.679 -0.564 0.266 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.414 -0.963 0.163 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.165 -2.028 0.298 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.964 -2.964 0.421 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.112 1.796 1.178 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -0.169 2.673 0.098 0.00 0.00 +0.037 A ATOM 14 C LIG 1 0.174 4.029 0.223 0.00 0.00 +0.023 A ATOM 15 C LIG 1 0.785 4.529 1.375 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.071 3.680 2.430 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.741 2.331 2.331 0.00 0.00 +0.006 A BRANCH 13 18 ATOM 18 N LIG 1 -0.797 2.186 -1.072 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -0.963 1.192 -1.127 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -1.198 2.881 -2.200 0.00 0.00 +0.232 C ATOM 21 O LIG 1 -1.127 4.096 -2.372 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -1.871 2.020 -3.261 0.00 0.00 +0.204 C ATOM 23 CL LIG 1 -1.320 0.328 -3.216 0.00 0.00 -0.116 Cl ENDBRANCH 20 22 ENDBRANCH 13 18 ENDBRANCH 7 12 BRANCH 9 24 ATOM 24 C LIG 1 -4.279 -1.564 -0.794 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -5.669 -1.464 -0.622 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -6.537 -2.015 -1.567 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -6.027 -2.651 -2.697 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.648 -2.728 -2.890 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.775 -2.181 -1.947 0.00 0.00 +0.028 A ENDBRANCH 9 24 BRANCH 8 30 ATOM 30 N LIG 1 2.103 -0.586 0.627 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.440 -1.470 0.999 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.008 0.221 -0.026 0.00 0.00 +0.245 C ATOM 33 O LIG 1 2.680 1.048 -0.869 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.447 0.018 0.304 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.409 0.457 -0.617 0.00 0.00 +0.025 A ATOM 36 C LIG 1 6.780 0.296 -0.357 0.00 0.00 +0.056 A ATOM 37 C LIG 1 7.174 -0.295 0.853 0.00 0.00 +0.012 A ATOM 38 C LIG 1 6.221 -0.722 1.779 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.860 -0.564 1.509 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 7.805 0.791 -1.347 0.00 0.00 +0.417 C ATOM 41 F LIG 1 8.054 2.122 -1.213 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.012 0.171 -1.221 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.428 0.606 -2.643 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 8 30 BRANCH 1 45 ATOM 44 C LIG 1 -1.814 -4.105 1.643 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -1.697 -3.614 0.204 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8