REMARK Name = BDB045183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.967 1.428 -3.271 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.049 1.473 -2.219 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.322 1.657 -2.471 0.00 0.00 -0.044 A ATOM 4 C LIG 1 1.756 1.825 -3.792 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.842 1.788 -4.843 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.512 1.586 -4.581 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.315 1.236 -3.155 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.837 1.023 -1.840 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.347 0.835 -1.959 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -5.801 3.041 0.144 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -5.578 1.587 0.195 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -4.994 0.655 -0.637 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.071 -0.590 -0.055 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -5.690 -0.379 1.092 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.028 0.933 1.306 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.052 -1.334 2.136 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -6.729 -0.943 3.301 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -7.062 -1.879 4.283 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.722 -3.220 4.114 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.050 -3.626 2.963 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.717 -2.688 1.982 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 2.311 1.677 -1.328 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 3.314 0.521 -1.385 0.00 0.00 +0.026 C ATOM 24 C LIG 1 2.748 -0.910 -1.321 0.00 0.00 +0.120 C ATOM 25 C LIG 1 3.918 -1.758 -0.791 0.00 0.00 +0.123 C ATOM 26 N LIG 1 4.885 -0.786 -0.289 0.00 0.00 -0.299 N ATOM 27 C LIG 1 4.314 0.548 -0.224 0.00 0.00 +0.112 C BRANCH 26 28 ATOM 28 C LIG 1 5.755 -1.177 0.702 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.342 -0.232 1.451 0.00 0.00 -0.210 NA ATOM 30 C LIG 1 7.213 -0.619 2.420 0.00 0.00 +0.149 A ATOM 31 C LIG 1 7.517 -1.948 2.634 0.00 0.00 +0.052 A ATOM 32 C LIG 1 6.883 -2.845 1.815 0.00 0.00 +0.116 A ATOM 33 N LIG 1 6.015 -2.484 0.854 0.00 0.00 -0.223 NA BRANCH 30 34 ATOM 34 C LIG 1 7.891 0.438 3.272 0.00 0.00 +0.434 C ATOM 35 F LIG 1 7.369 1.690 3.142 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.829 0.150 4.606 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.222 0.557 2.990 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 BRANCH 24 38 ATOM 38 C LIG 1 1.565 -1.060 -0.388 0.00 0.00 +0.310 C ATOM 39 O LIG 1 1.600 -0.853 0.816 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 0.421 -1.424 -1.009 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 0.471 -1.469 -1.984 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11