REMARK Name = BDB009664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.416 0.350 -0.856 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.273 0.269 0.353 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.736 -0.211 0.085 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.006 -0.434 -1.410 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.887 -1.301 -1.980 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.588 -0.504 -1.944 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.263 -0.627 -2.824 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.629 -0.548 1.473 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.159 -1.857 1.273 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.433 -2.571 2.318 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.557 -1.988 3.575 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.299 -2.865 4.855 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.088 -0.697 3.799 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.506 0.018 2.755 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.768 0.717 0.713 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.515 0.280 1.819 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.452 1.125 2.417 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.357 0.571 3.772 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.657 2.412 1.929 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.918 2.860 0.836 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.979 2.020 0.233 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.836 1.172 -0.835 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 1.696 3.582 -0.540 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.628 2.558 -0.185 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.018 0.371 -0.228 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 3.334 0.840 -0.720 0.00 0.00 -0.182 NA ATOM 27 C LIG 1 3.659 0.471 -2.109 0.00 0.00 +0.131 C BRANCH 26 28 ATOM 28 S LIG 1 4.604 0.999 0.382 0.00 0.00 +0.034 S ATOM 29 O LIG 1 5.672 1.698 -0.303 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 4.055 1.531 1.613 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 5.320 -0.613 0.816 0.00 0.00 +0.148 C ATOM 32 C LIG 1 4.416 -1.499 1.635 0.00 0.00 +0.029 C ATOM 33 C LIG 1 4.724 -1.851 0.207 0.00 0.00 +0.029 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 -2.204 -1.732 -3.418 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -1.361 -2.911 -3.829 0.00 0.00 +0.305 C ATOM 36 O LIG 1 -0.808 -3.710 -3.092 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.315 -3.059 -5.166 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -0.735 -3.837 -5.303 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11