REMARK Name = LIG000259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.768 -0.311 -0.082 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.561 -0.679 -0.023 0.00 0.00 -0.306 N ATOM 3 H LIG 1 -1.075 -0.764 -0.895 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.381 0.112 0.895 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.621 -1.238 -0.985 0.00 0.00 +0.227 C ATOM 6 N LIG 1 2.821 -0.227 -1.483 0.00 0.00 -0.287 N ATOM 7 C LIG 1 1.368 -0.385 -1.505 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.854 0.805 -2.329 0.00 0.00 +0.062 C ATOM 9 C LIG 1 2.100 1.374 -3.000 0.00 0.00 +0.184 C ATOM 10 C LIG 1 3.216 1.065 -2.026 0.00 0.00 +0.137 C ATOM 11 O LIG 1 3.120 -2.329 -0.697 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 S LIG 1 1.995 3.098 -3.349 0.00 0.00 +0.122 S ATOM 13 F LIG 1 0.718 3.266 -4.285 0.00 0.00 -0.061 F ATOM 14 O LIG 1 1.673 3.816 -2.134 0.00 0.00 -0.143 OA ATOM 15 O LIG 1 3.125 3.462 -4.179 0.00 0.00 -0.143 OA ENDBRANCH 9 12 BRANCH 5 16 ATOM 16 C LIG 1 5.129 -0.969 -0.839 0.00 0.00 +0.146 C BRANCH 16 21 ATOM 17 C LIG 1 5.249 2.581 2.850 0.00 0.00 +0.069 C ATOM 18 C LIG 1 5.454 1.720 1.665 0.00 0.00 +0.081 A ATOM 19 N LIG 1 6.365 2.046 0.741 0.00 0.00 -0.083 NA ATOM 20 O LIG 1 6.297 1.058 -0.222 0.00 0.00 -0.359 OA ATOM 21 C LIG 1 5.347 0.147 0.127 0.00 0.00 +0.150 A ATOM 22 C LIG 1 4.783 0.526 1.323 0.00 0.00 +0.071 A ENDBRANCH 16 21 BRANCH 16 23 ATOM 23 C LIG 1 5.933 -2.249 -0.480 0.00 0.00 +0.002 C ATOM 24 C LIG 1 7.427 -2.069 -0.781 0.00 0.00 +0.008 C ATOM 25 C LIG 1 5.762 -2.733 0.965 0.00 0.00 +0.008 C ENDBRANCH 16 23 ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 -1.380 -0.398 1.151 0.00 0.00 +0.114 C BRANCH 26 27 ATOM 27 C LIG 1 -2.575 -1.346 1.174 0.00 0.00 -0.027 A ATOM 28 C LIG 1 -2.324 -2.730 1.222 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.368 -3.659 1.251 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -4.697 -3.228 1.240 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -4.959 -1.855 1.199 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.912 -0.925 1.166 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -5.799 -4.186 1.291 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -6.777 -4.377 2.257 0.00 0.00 +0.053 A ATOM 35 C LIG 1 -6.924 -3.635 3.538 0.00 0.00 +0.067 C ATOM 36 N LIG 1 -7.694 -5.379 1.972 0.00 0.00 -0.252 NA ATOM 37 C LIG 1 -7.406 -5.925 0.814 0.00 0.00 +0.156 A ATOM 38 S LIG 1 -6.042 -5.292 -0.002 0.00 0.00 -0.075 S ENDBRANCH 30 33 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 -1.678 1.107 1.285 0.00 0.00 +0.147 C BRANCH 39 40 ATOM 40 C LIG 1 -2.259 1.722 0.032 0.00 0.00 +0.310 C ATOM 41 O LIG 1 -2.278 1.194 -1.071 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.721 2.967 0.321 0.00 0.00 -0.459 OA BRANCH 42 43 ATOM 43 C LIG 1 -3.266 3.818 -0.722 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -2.207 4.142 -1.782 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -3.657 5.117 -0.003 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -4.526 3.200 -1.339 0.00 0.00 +0.055 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 2 26 TORSDOF 12