REMARK Name = BDB043501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.045 0.898 0.421 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.256 0.736 -0.002 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.584 1.293 -0.783 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.451 0.475 1.504 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.946 1.686 -0.549 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.320 1.277 -0.265 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.655 1.492 0.666 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.847 0.164 -0.884 0.00 0.00 +0.233 C ATOM 9 O LIG 1 -2.292 -0.422 -1.813 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.175 -0.330 -0.301 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -4.960 -0.951 -1.412 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -4.319 -1.436 -2.050 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -5.872 0.117 -2.320 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -6.550 -0.642 -3.340 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -5.049 1.258 -2.637 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -7.003 0.588 -1.168 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -7.755 1.826 -1.542 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -8.992 1.981 -0.656 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -9.938 0.915 -0.816 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -9.329 -0.326 -1.208 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -7.910 -0.494 -0.662 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -3.861 -1.379 0.777 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -5.073 -1.769 1.591 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -5.793 -2.930 1.279 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -6.919 -3.285 2.022 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.338 -2.483 3.082 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.628 -1.327 3.401 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.501 -0.971 2.660 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 -0.725 3.191 -0.322 0.00 0.00 +0.058 C BRANCH 29 31 ATOM 30 C LIG 1 -2.188 3.861 -2.310 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -1.408 4.154 -1.262 0.00 0.00 -0.032 C ENDBRANCH 29 31 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 2.264 0.061 0.828 0.00 0.00 +0.108 C BRANCH 32 33 ATOM 33 C LIG 1 3.281 -0.644 -0.090 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 2.659 -1.563 -1.170 0.00 0.00 -0.009 C ATOM 35 C LIG 1 1.850 -2.726 -0.585 0.00 0.00 +0.003 C ATOM 36 C LIG 1 1.151 -3.542 -1.677 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.840 -3.463 -3.039 0.00 0.00 +0.000 C ATOM 38 C LIG 1 3.350 -3.346 -2.896 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.764 -2.105 -2.100 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 2.866 1.094 1.822 0.00 0.00 +0.213 C BRANCH 40 41 ATOM 41 C LIG 1 3.726 0.492 2.956 0.00 0.00 +0.349 C ATOM 42 F LIG 1 3.140 -0.645 3.426 0.00 0.00 -0.192 F ATOM 43 F LIG 1 3.683 1.380 4.007 0.00 0.00 -0.192 F BRANCH 41 44 ATOM 44 C LIG 1 5.197 0.273 2.555 0.00 0.00 +0.285 C ATOM 45 N LIG 1 6.002 1.392 2.708 0.00 0.00 -0.310 N ATOM 46 H LIG 1 5.629 2.176 3.239 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.633 -0.776 2.085 0.00 0.00 -0.269 OA BRANCH 45 48 ATOM 48 C LIG 1 7.431 1.352 2.448 0.00 0.00 +0.110 C BRANCH 48 49 ATOM 49 C LIG 1 7.746 1.534 0.965 0.00 0.00 +0.074 C BRANCH 49 50 ATOM 50 C LIG 1 9.227 1.454 0.715 0.00 0.00 +0.043 A ATOM 51 N LIG 1 9.978 2.492 1.157 0.00 0.00 -0.260 NA ATOM 52 C LIG 1 11.311 2.430 0.941 0.00 0.00 +0.111 A ATOM 53 C LIG 1 11.939 1.377 0.299 0.00 0.00 +0.020 A ATOM 54 C LIG 1 11.155 0.318 -0.142 0.00 0.00 +0.003 A ATOM 55 C LIG 1 9.780 0.353 0.067 0.00 0.00 +0.023 A ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 O LIG 1 3.505 2.173 1.099 0.00 0.00 -0.383 OA ATOM 57 H LIG 1 4.308 1.837 0.663 0.00 0.00 +0.210 HD ENDBRANCH 40 56 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 20