REMARK Name = BDB045808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.203 2.188 -0.369 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.320 0.325 0.888 0.00 0.00 -0.044 A ATOM 3 C LIG 1 -3.255 1.692 0.600 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.052 2.266 0.182 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.899 1.491 0.040 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.961 0.127 0.324 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.163 -0.451 0.746 0.00 0.00 +0.007 A BRANCH 2 8 ATOM 8 C LIG 1 -4.621 -0.306 1.323 0.00 0.00 +0.078 C BRANCH 8 9 ATOM 9 C LIG 1 -5.549 -0.651 0.149 0.00 0.00 +0.231 C BRANCH 9 10 ATOM 10 C LIG 1 -5.002 -1.868 -0.600 0.00 0.00 +0.334 C ATOM 11 O LIG 1 -4.466 -2.857 -0.126 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 -5.197 -1.788 -1.936 0.00 0.00 -0.479 OA ATOM 13 H LIG 1 -4.817 -2.626 -2.274 0.00 0.00 +0.295 HD ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 O LIG 1 -6.847 -0.919 0.694 0.00 0.00 -0.362 OA BRANCH 14 16 ATOM 15 C LIG 1 -8.348 0.690 -0.317 0.00 0.00 +0.037 C ATOM 16 C LIG 1 -7.921 -0.772 -0.239 0.00 0.00 +0.113 C ATOM 17 C LIG 1 -9.073 -1.633 0.267 0.00 0.00 +0.037 C ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 18 ATOM 18 C LIG 1 1.422 1.476 -0.591 0.00 0.00 +0.237 C BRANCH 18 19 ATOM 19 C LIG 1 2.220 1.340 0.702 0.00 0.00 +0.120 C BRANCH 19 20 ATOM 20 C LIG 1 3.499 0.630 0.485 0.00 0.00 +0.175 A ATOM 21 N LIG 1 4.699 1.285 0.389 0.00 0.00 -0.192 NA ATOM 22 C LIG 1 5.546 0.294 0.205 0.00 0.00 +0.258 A ATOM 23 O LIG 1 4.934 -0.929 0.172 0.00 0.00 -0.333 OA ATOM 24 N LIG 1 3.569 -0.701 0.358 0.00 0.00 -0.061 NA BRANCH 22 25 ATOM 25 C LIG 1 6.994 0.322 0.034 0.00 0.00 +0.040 A ATOM 26 C LIG 1 7.748 -0.849 -0.149 0.00 0.00 +0.025 A ATOM 27 C LIG 1 9.146 -0.799 -0.305 0.00 0.00 +0.056 A ATOM 28 C LIG 1 9.787 0.447 -0.292 0.00 0.00 +0.012 A ATOM 29 C LIG 1 9.052 1.617 -0.112 0.00 0.00 +0.001 A ATOM 30 C LIG 1 7.667 1.553 0.052 0.00 0.00 +0.013 A BRANCH 27 31 ATOM 31 C LIG 1 9.936 -2.068 -0.521 0.00 0.00 +0.417 C ATOM 32 F LIG 1 9.411 -3.138 0.138 0.00 0.00 -0.166 F ATOM 33 F LIG 1 11.229 -1.972 -0.104 0.00 0.00 -0.166 F ATOM 34 F LIG 1 9.990 -2.424 -1.833 0.00 0.00 -0.166 F ENDBRANCH 27 31 ENDBRANCH 22 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12