REMARK Name = LIG001128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 1.523 -0.400 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.380 2.642 -0.263 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.195 3.300 -1.435 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.651 4.662 -0.905 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.974 4.390 0.561 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.075 3.364 0.962 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.521 1.114 -1.512 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.357 2.471 -1.944 0.00 0.00 +0.099 A ATOM 9 S LIG 1 1.663 2.366 -3.636 0.00 0.00 -0.078 S ATOM 10 C LIG 1 2.951 1.278 -3.325 0.00 0.00 +0.075 A ATOM 11 C LIG 1 3.059 1.063 -1.967 0.00 0.00 +0.079 A ATOM 12 N LIG 1 2.186 1.784 -1.179 0.00 0.00 -0.242 NA BRANCH 11 13 ATOM 13 C LIG 1 4.044 0.174 -1.373 0.00 0.00 +0.009 A ATOM 14 C LIG 1 3.955 -1.244 -1.491 0.00 0.00 -0.006 A ATOM 15 C LIG 1 4.968 -2.032 -0.891 0.00 0.00 +0.018 A ATOM 16 C LIG 1 4.918 -3.435 -0.988 0.00 0.00 +0.011 A ATOM 17 C LIG 1 3.876 -4.073 -1.658 0.00 0.00 +0.001 A ATOM 18 C LIG 1 2.867 -3.318 -2.239 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.011 -1.400 -0.196 0.00 0.00 +0.131 A ATOM 20 F LIG 1 6.977 -2.134 0.378 0.00 0.00 -0.205 F ATOM 21 C LIG 1 6.077 -0.018 -0.068 0.00 0.00 +0.039 A ATOM 22 C LIG 1 2.904 -1.924 -2.157 0.00 0.00 +0.009 A ATOM 23 C LIG 1 5.092 0.770 -0.652 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.532 0.741 0.884 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -0.349 -0.150 1.342 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -0.591 -0.666 2.776 0.00 0.00 +0.006 C ATOM 27 C LIG 1 0.348 -1.816 3.117 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.122 -3.024 2.207 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.463 -2.659 0.843 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.013 -1.292 0.365 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -3.984 0.498 0.830 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -2.734 -0.042 0.599 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.662 -0.651 -0.208 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.158 1.552 1.441 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -5.146 -0.315 0.213 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -5.436 0.265 -1.171 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -7.483 -0.925 0.649 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.285 -0.276 1.148 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.476 0.701 1.386 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7