REMARK Name = BDB043549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.595 -0.075 -0.851 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.086 -1.041 0.047 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.577 -1.229 -0.351 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.259 0.065 -0.833 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.462 1.368 -0.644 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -1.464 1.860 0.816 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.002 1.172 -1.081 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.635 2.124 -1.536 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.598 -2.405 0.190 0.00 0.00 -0.024 A ATOM 10 C LIG 1 1.186 -2.762 1.417 0.00 0.00 +0.045 A ATOM 11 C LIG 1 1.799 -4.004 1.574 0.00 0.00 +0.142 A ATOM 12 F LIG 1 2.328 -4.312 2.768 0.00 0.00 -0.204 F ATOM 13 C LIG 1 1.844 -4.912 0.522 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 2.593 -6.449 0.713 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 1.270 -4.576 -0.703 0.00 0.00 +0.023 A ATOM 16 C LIG 1 0.649 -3.333 -0.866 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.407 -1.939 0.716 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.031 -3.160 0.405 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -3.784 -3.838 1.365 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -4.536 -5.331 0.961 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.931 -3.314 2.646 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.322 -2.102 2.967 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.567 -1.419 2.010 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 2.073 -0.169 -1.062 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 2.395 0.052 -2.534 0.00 0.00 +0.011 C ATOM 26 C LIG 1 3.305 -0.904 -3.268 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.845 -0.855 -3.609 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.839 0.809 -0.157 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 4.392 0.109 0.376 0.00 0.00 -0.024 S ATOM 30 O LIG 1 4.063 -0.971 1.290 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 5.198 -0.159 -0.800 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 4.343 1.867 2.514 0.00 0.00 +0.035 C ATOM 33 C LIG 1 5.230 1.419 1.346 0.00 0.00 +0.080 C ATOM 34 C LIG 1 6.537 0.828 1.903 0.00 0.00 +0.035 C ATOM 35 C LIG 1 5.564 2.619 0.451 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 -2.058 2.487 -1.557 0.00 0.00 +0.092 C BRANCH 36 37 ATOM 37 C LIG 1 -3.521 2.771 -1.342 0.00 0.00 +0.130 A ATOM 38 N LIG 1 -3.860 3.631 -0.361 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 -5.183 3.850 -0.179 0.00 0.00 +0.129 A ATOM 40 C LIG 1 -6.165 3.240 -0.927 0.00 0.00 +0.095 A ATOM 41 C LIG 1 -5.717 2.376 -1.899 0.00 0.00 +0.129 A ATOM 42 N LIG 1 -4.407 2.123 -2.126 0.00 0.00 -0.239 NA BRANCH 40 43 ATOM 43 C LIG 1 -7.578 3.520 -0.665 0.00 0.00 +0.340 C ATOM 44 O LIG 1 -8.002 4.269 0.194 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 -8.399 2.846 -1.488 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 -9.304 3.115 -1.215 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11