REMARK Name = LIG000408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.784 0.141 0.719 0.00 0.00 -0.299 N ATOM 2 H LIG 1 -1.088 -0.732 0.283 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 11 ATOM 3 N LIG 1 -4.966 0.211 -0.456 0.00 0.00 -0.222 N ATOM 4 C LIG 1 -3.635 -0.074 -0.320 0.00 0.00 +0.256 C ATOM 5 O LIG 1 -2.972 -0.910 -0.907 0.00 0.00 -0.269 OA ATOM 6 C LIG 1 -3.111 0.805 0.727 0.00 0.00 +0.071 A ATOM 7 C LIG 1 -4.168 1.587 1.162 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -4.025 2.524 2.162 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -2.759 2.644 2.733 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -1.679 1.847 2.284 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -1.828 0.903 1.255 0.00 0.00 +0.045 A ATOM 12 C LIG 1 -5.346 1.226 0.376 0.00 0.00 +0.255 C ATOM 13 O LIG 1 -6.426 1.775 0.476 0.00 0.00 -0.270 OA BRANCH 3 20 ATOM 14 O LIG 1 -8.908 -0.466 -4.217 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 -7.996 -0.439 -3.397 0.00 0.00 +0.219 C ATOM 16 N LIG 1 -6.948 0.436 -3.532 0.00 0.00 -0.255 N ATOM 17 H LIG 1 -7.013 1.086 -4.305 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 -5.896 0.635 -2.666 0.00 0.00 +0.240 C ATOM 19 O LIG 1 -5.078 1.530 -2.873 0.00 0.00 -0.273 OA ATOM 20 C LIG 1 -5.792 -0.363 -1.508 0.00 0.00 +0.171 C ATOM 21 C LIG 1 -7.186 -0.788 -1.053 0.00 0.00 +0.041 C ATOM 22 C LIG 1 -7.931 -1.399 -2.231 0.00 0.00 +0.098 C ENDBRANCH 3 20 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 0.606 0.157 0.808 0.00 0.00 +0.128 A ATOM 24 N LIG 1 1.211 -1.005 0.505 0.00 0.00 -0.198 NA ATOM 25 C LIG 1 2.541 -1.036 0.616 0.00 0.00 +0.236 A ATOM 26 N LIG 1 3.339 -0.007 0.889 0.00 0.00 -0.222 NA ATOM 27 C LIG 1 2.708 1.144 1.159 0.00 0.00 +0.118 A ATOM 28 C LIG 1 1.338 1.280 1.136 0.00 0.00 +0.063 A BRANCH 25 29 ATOM 29 N LIG 1 3.104 -2.226 0.173 0.00 0.00 -0.184 N ATOM 30 H LIG 1 2.418 -2.933 -0.064 0.00 0.00 +0.177 HD BRANCH 29 31 ATOM 31 S LIG 1 4.403 -2.817 1.022 0.00 0.00 +0.075 S ATOM 32 O LIG 1 4.572 -4.189 0.584 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 4.255 -2.520 2.431 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 5.783 -1.912 0.369 0.00 0.00 +0.112 A ATOM 35 C LIG 1 6.431 -0.960 1.161 0.00 0.00 +0.074 A ATOM 36 C LIG 1 7.532 -0.261 0.657 0.00 0.00 +0.132 A ATOM 37 C LIG 1 7.980 -0.536 -0.638 0.00 0.00 +0.046 A ATOM 38 C LIG 1 7.336 -1.501 -1.422 0.00 0.00 +0.005 A ATOM 39 C LIG 1 6.237 -2.195 -0.920 0.00 0.00 +0.029 A BRANCH 36 40 ATOM 40 O LIG 1 8.067 0.648 1.524 0.00 0.00 -0.406 OA BRANCH 40 41 ATOM 41 C LIG 1 9.177 1.410 1.084 0.00 0.00 +0.575 C ATOM 42 F LIG 1 8.858 2.156 0.004 0.00 0.00 -0.133 F ATOM 43 F LIG 1 9.546 2.250 2.077 0.00 0.00 -0.133 F ATOM 44 F LIG 1 10.229 0.618 0.791 0.00 0.00 -0.133 F ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 1 23 TORSDOF 8