REMARK Name = BDB032331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.351 0.760 -1.138 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.222 -0.359 -1.735 0.00 0.00 +0.050 A ATOM 3 CL LIG 1 0.615 -1.286 -2.929 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 -1.507 -0.772 -1.381 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -2.222 -0.058 -0.426 0.00 0.00 +0.123 A ATOM 6 N LIG 1 -1.671 1.014 0.178 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 -0.423 1.397 -0.181 0.00 0.00 +0.119 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -3.514 -0.472 -0.052 0.00 0.00 -0.306 N ATOM 9 C LIG 1 -4.453 -0.526 -1.200 0.00 0.00 +0.182 C ATOM 10 C LIG 1 -5.882 -0.690 -0.796 0.00 0.00 +0.151 A ATOM 11 N LIG 1 -6.945 -0.887 -1.542 0.00 0.00 -0.132 NA ATOM 12 N LIG 1 -8.037 -0.960 -0.705 0.00 0.00 -0.125 NA ATOM 13 C LIG 1 -7.621 -0.805 0.541 0.00 0.00 +0.238 A ATOM 14 N LIG 1 -6.267 -0.618 0.514 0.00 0.00 -0.305 N ATOM 15 C LIG 1 -5.341 -0.414 1.607 0.00 0.00 +0.144 C ATOM 16 C LIG 1 -4.049 0.255 1.119 0.00 0.00 +0.128 C BRANCH 13 17 ATOM 17 C LIG 1 -8.417 -0.817 1.789 0.00 0.00 +0.452 C ATOM 18 F LIG 1 -9.713 -1.168 1.608 0.00 0.00 -0.163 F ATOM 19 F LIG 1 -8.415 0.404 2.389 0.00 0.00 -0.163 F ATOM 20 F LIG 1 -7.897 -1.683 2.701 0.00 0.00 -0.163 F ENDBRANCH 13 17 ENDBRANCH 5 8 BRANCH 1 21 ATOM 21 C LIG 1 1.734 1.262 -1.438 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 2.705 0.530 -0.637 0.00 0.00 -0.339 N ATOM 23 H LIG 1 2.392 0.387 0.320 0.00 0.00 +0.146 HD BRANCH 22 27 ATOM 24 C LIG 1 7.226 -0.095 1.125 0.00 0.00 +0.124 A ATOM 25 C LIG 1 6.365 0.542 0.195 0.00 0.00 +0.023 A ATOM 26 C LIG 1 4.984 0.217 0.226 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.074 0.862 -0.673 0.00 0.00 +0.035 A ATOM 28 C LIG 1 4.594 1.735 -1.640 0.00 0.00 +0.023 A ATOM 29 C LIG 1 5.949 2.049 -1.679 0.00 0.00 +0.003 A ATOM 30 C LIG 1 4.577 -0.757 1.157 0.00 0.00 +0.030 A ATOM 31 C LIG 1 5.503 -1.325 2.012 0.00 0.00 +0.113 A ATOM 32 C LIG 1 6.821 1.472 -0.764 0.00 0.00 +0.012 A ATOM 33 N LIG 1 6.806 -1.004 2.020 0.00 0.00 -0.240 NA BRANCH 24 34 ATOM 34 N LIG 1 8.604 0.182 1.157 0.00 0.00 -0.343 N ATOM 35 H LIG 1 8.742 1.173 1.324 0.00 0.00 +0.144 HD ATOM 36 H LIG 1 9.012 -0.062 0.261 0.00 0.00 +0.144 HD ENDBRANCH 24 34 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 6