REMARK Name = BDB013347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.483 0.019 -0.213 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.720 -0.508 0.424 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.777 -0.885 -0.655 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.061 0.336 -1.534 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.775 0.870 -2.201 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.120 2.248 -2.805 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.627 1.023 -1.186 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.197 1.929 -1.317 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.273 0.385 1.545 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.940 -0.221 2.630 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.478 0.539 3.672 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.349 1.922 3.652 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.004 2.864 4.934 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.687 2.547 2.600 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.155 1.785 1.554 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -4.014 -1.596 -0.120 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -5.224 -0.932 0.139 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.319 -1.631 0.651 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.786 -0.795 0.975 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.232 -2.995 0.908 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.039 -3.668 0.657 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.940 -2.974 0.151 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.810 0.025 0.561 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 0.875 -1.105 1.578 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.393 -0.923 3.002 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.857 -1.060 2.729 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.026 -0.135 -0.415 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 3.361 0.064 0.216 0.00 0.00 -0.203 N BRANCH 28 29 ATOM 29 C LIG 1 4.413 -0.847 -0.160 0.00 0.00 +0.086 A ATOM 30 C LIG 1 5.192 -1.463 0.826 0.00 0.00 +0.146 A ATOM 31 F LIG 1 4.922 -1.272 2.126 0.00 0.00 -0.203 F ATOM 32 C LIG 1 6.245 -2.306 0.483 0.00 0.00 +0.040 A ATOM 33 C LIG 1 6.537 -2.536 -0.861 0.00 0.00 +0.003 A ATOM 34 C LIG 1 5.776 -1.920 -1.855 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.719 -1.073 -1.507 0.00 0.00 +0.027 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 S LIG 1 3.858 1.644 0.629 0.00 0.00 +0.045 S ATOM 37 O LIG 1 2.783 2.287 1.354 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 5.190 1.592 1.196 0.00 0.00 -0.155 OA BRANCH 36 40 ATOM 39 C LIG 1 4.445 3.886 -0.822 0.00 0.00 +0.030 C ATOM 40 C LIG 1 3.985 2.448 -0.969 0.00 0.00 +0.185 C ENDBRANCH 36 40 ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 -1.299 -0.112 -3.300 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 -0.200 0.432 -4.173 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -0.344 1.135 -5.158 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 1.030 0.065 -3.766 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 1.613 0.533 -4.402 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12