REMARK Name = BDB008492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 -0.500 1.179 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.565 -0.285 0.437 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.485 -0.878 1.109 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.107 -1.401 2.248 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.554 -2.037 3.228 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.877 -2.079 2.991 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.542 -1.603 1.920 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.861 -1.004 0.925 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.451 -1.204 2.261 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -5.111 -0.328 -0.449 0.00 0.00 -0.047 A ATOM 11 C LIG 1 -3.832 -0.761 -0.069 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -3.050 -0.011 0.824 0.00 0.00 +0.036 A ATOM 13 C LIG 1 -3.577 1.171 1.364 0.00 0.00 +0.052 A ATOM 14 CL LIG 1 -2.689 2.151 2.480 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 -4.853 1.605 0.994 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.615 0.860 0.091 0.00 0.00 +0.005 A BRANCH 10 18 ATOM 17 C LIG 1 -6.789 -2.183 -0.648 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.949 -1.155 -1.392 0.00 0.00 +0.032 C ENDBRANCH 10 18 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 2.680 -2.764 4.063 0.00 0.00 +0.375 C ATOM 20 O LIG 1 3.886 -2.943 4.049 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 1.877 -3.180 5.083 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 0.940 -2.935 4.897 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 2.530 -0.531 -0.199 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.072 -0.817 -1.056 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.987 -0.726 -0.263 0.00 0.00 +0.072 C ATOM 26 C LIG 1 4.541 0.360 -1.189 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 4.332 -2.144 -0.737 0.00 0.00 +0.009 C ATOM 28 C LIG 1 5.801 -2.521 -1.085 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.221 -3.516 -2.113 0.00 0.00 +0.001 C ATOM 30 C LIG 1 3.970 -2.614 -2.176 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -0.512 0.443 -0.824 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.505 1.940 -0.638 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.553 2.585 0.018 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.545 3.971 0.190 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.519 4.745 -0.293 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -1.564 4.104 -0.973 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.556 2.718 -1.145 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.522 6.244 -0.122 0.00 0.00 +0.417 C ATOM 39 F LIG 1 0.039 6.884 -1.185 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.775 6.763 0.006 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.169 6.664 0.974 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10