REMARK Name = BDB011255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.227 0.893 -0.056 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.293 -0.145 -0.193 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.943 0.433 -0.235 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.365 0.007 -0.363 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.022 1.353 -0.470 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.099 2.418 -0.314 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.275 3.624 -0.314 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.813 1.790 -0.188 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.535 2.103 -0.051 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.416 1.516 -0.736 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.054 2.759 -0.586 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.422 2.908 -0.844 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.163 4.449 -0.633 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.174 1.817 -1.260 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.485 1.936 -1.513 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.571 0.579 -1.422 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -5.204 0.432 -1.163 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.868 -0.782 0.839 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.384 -2.079 0.667 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.855 -2.813 1.759 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.815 -2.259 3.036 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.391 -3.166 4.379 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.312 -0.976 3.230 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.842 -0.241 2.138 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.508 0.374 -0.995 0.00 0.00 +0.228 A ATOM 26 C LIG 1 2.674 0.711 0.054 0.00 0.00 +0.078 A ATOM 27 C LIG 1 3.330 0.898 1.247 0.00 0.00 +0.129 A ATOM 28 N LIG 1 4.661 0.746 1.409 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.392 0.402 0.335 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.841 0.204 -0.873 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.774 0.267 0.474 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.230 0.074 1.841 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.414 -0.535 -0.554 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 3.869 0.007 -3.284 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.922 0.162 -2.232 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.630 -1.568 -0.267 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -0.085 -2.311 -1.395 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.469 -2.266 1.081 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6