REMARK Name = LIG000338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.815 1.918 -0.012 0.00 0.00 +0.189 A ATOM 2 C LIG 1 -1.053 0.564 -0.233 0.00 0.00 +0.153 A ATOM 3 N LIG 1 -1.754 0.125 0.864 0.00 0.00 -0.305 N ATOM 4 C LIG 1 -1.794 1.169 1.754 0.00 0.00 +0.202 A ATOM 5 N LIG 1 -1.259 2.255 1.254 0.00 0.00 -0.227 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.447 -1.139 1.101 0.00 0.00 +0.176 C ATOM 7 C LIG 1 -1.527 -2.210 1.657 0.00 0.00 +0.242 C ATOM 8 O LIG 1 -0.663 -1.963 2.499 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 -1.745 -3.494 1.227 0.00 0.00 -0.255 N ATOM 10 H LIG 1 -1.163 -4.204 1.652 0.00 0.00 +0.158 HD ATOM 11 C LIG 1 -2.275 -3.865 0.020 0.00 0.00 +0.219 C ATOM 12 O LIG 1 -2.227 -5.031 -0.361 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.840 -2.762 -0.839 0.00 0.00 +0.099 C ATOM 14 C LIG 1 -3.384 -1.608 -0.017 0.00 0.00 +0.044 C ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.189 2.903 -0.900 0.00 0.00 +0.361 C ATOM 16 O LIG 1 0.014 4.071 -0.591 0.00 0.00 -0.243 OA BRANCH 15 18 ATOM 17 C LIG 1 0.778 3.311 -2.996 0.00 0.00 +0.280 C ATOM 18 O LIG 1 0.139 2.374 -2.124 0.00 0.00 -0.463 OA ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 2 19 ATOM 19 N LIG 1 -0.697 -0.202 -1.434 0.00 0.00 -0.199 N ATOM 20 H LIG 1 -0.659 0.352 -2.299 0.00 0.00 +0.175 HD BRANCH 19 21 ATOM 21 S LIG 1 0.724 -1.147 -1.361 0.00 0.00 +0.075 S ATOM 22 O LIG 1 0.455 -2.274 -0.496 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 1.131 -1.340 -2.735 0.00 0.00 -0.150 OA BRANCH 21 24 ATOM 24 C LIG 1 1.929 -0.132 -0.581 0.00 0.00 +0.127 A ATOM 25 C LIG 1 2.068 -0.097 0.806 0.00 0.00 +0.036 A ATOM 26 C LIG 1 3.037 0.737 1.379 0.00 0.00 -0.012 A ATOM 27 C LIG 1 3.184 0.816 2.868 0.00 0.00 +0.047 C ATOM 28 C LIG 1 3.835 1.475 0.506 0.00 0.00 +0.132 A ATOM 29 CL LIG 1 5.064 2.545 1.055 0.00 0.00 -0.062 Cl ATOM 30 N LIG 1 3.738 1.427 -0.844 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 2.795 0.610 -1.361 0.00 0.00 +0.141 A ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6