REMARK Name = LIG001060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.482 0.534 0.101 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.440 -0.113 0.755 0.00 0.00 +0.248 C ATOM 3 O LIG 1 1.370 -0.455 1.919 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.370 -0.312 -0.227 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.747 0.319 -1.410 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -0.085 0.292 -2.516 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.306 -0.384 -2.407 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -1.672 -1.006 -1.194 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -0.827 -0.985 -0.081 0.00 0.00 +0.042 A ATOM 10 C LIG 1 2.073 0.980 -1.231 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 6.899 -0.752 -0.882 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 6.004 -0.180 -0.268 0.00 0.00 +0.219 C ATOM 13 N LIG 1 5.726 1.142 -0.503 0.00 0.00 -0.255 N ATOM 14 H LIG 1 6.308 1.591 -1.196 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 4.600 1.836 -0.128 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.342 2.920 -0.651 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 3.624 1.117 0.817 0.00 0.00 +0.163 C ATOM 18 C LIG 1 4.414 0.091 1.640 0.00 0.00 +0.041 C ATOM 19 C LIG 1 5.115 -0.896 0.720 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 S LIG 1 -3.217 -1.864 -1.083 0.00 0.00 +0.099 S ATOM 21 O LIG 1 -3.023 -3.058 -0.281 0.00 0.00 -0.146 OA ATOM 22 O LIG 1 -3.846 -1.906 -2.390 0.00 0.00 -0.146 OA BRANCH 20 23 ATOM 23 N LIG 1 -4.223 -0.829 -0.135 0.00 0.00 -0.136 N ATOM 24 N LIG 1 -4.083 0.519 -0.007 0.00 0.00 -0.158 NA ATOM 25 C LIG 1 -5.131 0.875 0.741 0.00 0.00 +0.148 A ATOM 26 C LIG 1 -5.968 -0.211 1.078 0.00 0.00 +0.094 A ATOM 27 C LIG 1 -5.359 -1.301 0.480 0.00 0.00 +0.148 A BRANCH 26 28 ATOM 28 C LIG 1 -7.209 -0.153 1.886 0.00 0.00 +0.420 C ATOM 29 F LIG 1 -6.977 -0.494 3.178 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -8.161 -0.996 1.416 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -7.751 1.091 1.897 0.00 0.00 -0.166 F ENDBRANCH 26 28 ENDBRANCH 20 23 ENDBRANCH 8 20 TORSDOF 4