REMARK Name = BDB023646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.457 -0.408 0.859 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.766 0.822 0.871 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.621 0.818 0.861 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.536 1.953 0.871 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.825 1.453 0.820 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.860 -0.023 0.863 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.176 3.114 0.912 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.377 -0.340 0.848 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.720 -1.551 0.865 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.400 -2.703 0.883 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.681 -1.590 0.871 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.519 -0.702 -0.347 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.382 -0.168 -1.644 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.958 -0.796 -2.753 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.658 -1.986 -2.587 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.379 -2.751 -3.947 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.765 -2.564 -1.327 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.188 -1.934 -0.221 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 2.998 -0.402 0.884 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 20 C LIG 1 3.709 -2.643 -0.257 0.00 0.00 +0.007 C ATOM 21 C LIG 1 3.674 -1.795 1.011 0.00 0.00 +0.037 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 O LIG 1 3.326 0.313 2.095 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 2.883 -0.149 2.827 0.00 0.00 +0.211 HD ENDBRANCH 19 22 BRANCH 19 24 ATOM 24 C LIG 1 3.555 0.407 -0.349 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.025 0.440 -0.520 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 5.702 1.171 0.574 0.00 0.00 +0.100 C ATOM 27 C LIG 1 7.092 1.757 0.198 0.00 0.00 +0.099 C ATOM 28 N LIG 1 7.808 1.054 -0.882 0.00 0.00 -0.303 NA ATOM 29 C LIG 1 8.232 -0.276 -0.443 0.00 0.00 +0.105 C ATOM 30 C LIG 1 6.936 0.964 -2.074 0.00 0.00 +0.099 C ATOM 31 C LIG 1 5.405 1.020 -1.817 0.00 0.00 +0.100 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -3.244 -0.501 2.156 0.00 0.00 -0.345 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.570 -0.278 2.616 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 C LIG 1 -4.896 -1.290 3.718 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 O LIG 1 -5.172 -2.578 3.171 0.00 0.00 -0.393 OA ATOM 36 H LIG 1 -5.987 -2.505 2.646 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 -3.965 2.369 0.875 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -5.068 2.151 -0.138 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -4.918 2.700 -1.363 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -5.902 2.465 -2.260 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -7.013 1.704 -1.987 0.00 0.00 +0.077 A ATOM 42 CL LIG 1 -8.229 1.412 -3.151 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -7.079 1.195 -0.711 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -6.132 1.404 0.233 0.00 0.00 -0.237 NA ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12