REMARK Name = BDB058579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.585 -0.556 -0.112 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.837 0.959 -0.275 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.246 1.766 0.867 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.257 2.504 1.487 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.019 3.364 2.539 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -0.701 3.476 2.977 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.331 2.731 2.380 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -0.328 4.548 4.268 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.476 2.233 0.890 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.364 2.638 1.150 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.060 1.858 1.320 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.346 1.317 -0.147 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -4.263 0.866 -0.816 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.368 1.304 -1.723 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.866 -0.031 -2.324 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.527 -1.099 -1.492 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -2.492 -1.187 -1.829 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.657 2.640 -1.891 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.443 3.807 -1.968 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -2.779 3.690 -1.927 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.873 5.080 -2.045 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.866 6.482 -2.094 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.508 5.222 -2.056 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.311 4.086 -1.975 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.732 2.813 -1.881 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.650 -0.315 -2.439 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.141 -1.182 -1.483 0.00 0.00 -0.311 N ATOM 28 H LIG 1 0.413 -1.851 -1.232 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.348 0.173 -3.323 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.513 -1.685 -1.510 0.00 0.00 +0.073 C ATOM 31 C LIG 1 2.621 -2.888 -0.551 0.00 0.00 +0.025 C ATOM 32 C LIG 1 4.020 -3.039 0.029 0.00 0.00 +0.033 C ATOM 33 C LIG 1 4.418 -1.811 0.859 0.00 0.00 +0.115 C ATOM 34 C LIG 1 3.813 -0.503 0.332 0.00 0.00 +0.033 C ATOM 35 C LIG 1 3.536 -0.580 -1.169 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 5.838 -1.697 0.847 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.204 -2.512 1.227 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.589 -1.322 0.783 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -0.934 -2.577 2.266 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.151 -2.713 1.333 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.326 -3.283 2.157 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.822 -3.713 0.217 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6