REMARK Name = BDB005455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.395 0.253 0.474 0.00 0.00 -0.322 N ATOM 2 C LIG 1 0.132 -0.214 0.661 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.276 0.203 0.491 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -1.959 -0.984 1.089 0.00 0.00 -0.250 N ATOM 5 C LIG 1 -1.053 -1.953 1.596 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.275 -2.964 2.241 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 0.250 -1.422 1.274 0.00 0.00 +0.150 A ATOM 8 N LIG 1 1.543 -1.763 1.468 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 2.244 -0.765 0.938 0.00 0.00 +0.142 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.376 -1.088 1.192 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.031 -2.331 1.150 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.342 -3.452 0.888 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.422 -2.415 1.263 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.220 -3.940 1.190 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.186 -1.260 1.410 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.557 -0.018 1.428 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.165 0.067 1.313 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -1.680 0.438 -0.953 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.218 1.678 -1.339 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.602 1.907 -2.663 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.455 0.900 -3.613 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.925 1.187 -5.242 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.930 -0.337 -3.251 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.546 -0.568 -1.928 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 3.708 -0.737 0.923 0.00 0.00 +0.022 A ATOM 26 C LIG 1 4.431 -0.571 -0.260 0.00 0.00 +0.054 A ATOM 27 C LIG 1 5.817 -0.560 -0.203 0.00 0.00 +0.117 A ATOM 28 N LIG 1 6.502 -0.722 0.940 0.00 0.00 -0.241 NA ATOM 29 C LIG 1 5.788 -0.922 2.069 0.00 0.00 +0.113 A ATOM 30 C LIG 1 4.407 -0.937 2.112 0.00 0.00 +0.031 A BRANCH 27 31 ATOM 31 N LIG 1 6.573 -0.410 -1.361 0.00 0.00 -0.343 N ATOM 32 H LIG 1 6.328 0.428 -1.872 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 7.550 -0.407 -1.075 0.00 0.00 +0.144 HD ENDBRANCH 27 31 ENDBRANCH 9 25 BRANCH 1 35 ATOM 34 C LIG 1 1.101 2.716 0.731 0.00 0.00 +0.030 C ATOM 35 C LIG 1 1.815 1.572 0.008 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.704 1.714 -1.508 0.00 0.00 +0.030 C ENDBRANCH 1 35 TORSDOF 5