REMARK Name = BDB026547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.139 -1.208 1.407 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.727 -0.914 2.808 0.00 0.00 +0.037 C ATOM 3 C LIG 1 2.159 -0.322 2.772 0.00 0.00 +0.055 C ATOM 4 C LIG 1 3.195 -1.419 3.068 0.00 0.00 +0.024 C ATOM 5 N LIG 1 2.449 0.352 1.491 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 1.273 1.066 0.982 0.00 0.00 +0.086 C ATOM 7 C LIG 1 0.129 0.116 0.609 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.969 -2.314 0.764 0.00 0.00 +0.311 C ATOM 9 O LIG 1 1.150 -3.420 1.259 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 1.475 -2.037 -0.446 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 2.025 -2.813 -0.678 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -1.297 -1.774 1.575 0.00 0.00 +0.075 C BRANCH 12 18 ATOM 13 C LIG 1 -3.229 -1.387 -1.545 0.00 0.00 +0.145 A ATOM 14 C LIG 1 -3.244 -2.713 -2.022 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -3.949 -3.083 -3.294 0.00 0.00 +0.069 C ATOM 16 N LIG 1 -2.629 -3.735 -1.367 0.00 0.00 -0.255 NA ATOM 17 C LIG 1 -2.010 -3.408 -0.214 0.00 0.00 +0.134 A ATOM 18 C LIG 1 -2.001 -2.115 0.286 0.00 0.00 +0.063 A ATOM 19 N LIG 1 -2.618 -1.103 -0.370 0.00 0.00 -0.233 NA BRANCH 13 20 ATOM 20 N LIG 1 -3.888 -0.367 -2.263 0.00 0.00 -0.282 N ATOM 21 H LIG 1 -3.737 -0.456 -3.259 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 -4.891 3.776 0.299 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -4.626 2.719 -0.699 0.00 0.00 +0.035 A ATOM 24 N LIG 1 -4.671 2.948 -2.044 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -4.880 3.817 -2.524 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 -4.411 1.861 -2.787 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 -4.172 0.898 -1.892 0.00 0.00 +0.146 A ATOM 28 C LIG 1 -4.307 1.385 -0.572 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 18 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 3.622 1.240 1.574 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 4.249 1.494 0.223 0.00 0.00 +0.003 A ATOM 31 C LIG 1 4.976 0.482 -0.417 0.00 0.00 +0.146 A ATOM 32 F LIG 1 5.138 -0.702 0.196 0.00 0.00 -0.204 F ATOM 33 C LIG 1 5.545 0.696 -1.672 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 6.439 -0.551 -2.455 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 5.399 1.931 -2.304 0.00 0.00 +0.023 A ATOM 36 C LIG 1 4.682 2.950 -1.676 0.00 0.00 +0.002 A ATOM 37 C LIG 1 4.111 2.735 -0.419 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8