REMARK Name = LIG000231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.028 -2.363 1.218 0.00 0.00 -0.198 N ATOM 2 H LIG 1 0.136 -3.321 1.538 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.149 -1.709 0.672 0.00 0.00 +0.157 A ATOM 4 N LIG 1 0.871 -0.822 -0.294 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 1.909 -0.134 -0.803 0.00 0.00 +0.093 A ATOM 6 C LIG 1 3.239 -0.329 -0.349 0.00 0.00 +0.108 A ATOM 7 C LIG 1 4.248 0.437 -0.952 0.00 0.00 +0.068 A ATOM 8 C LIG 1 3.972 1.365 -1.961 0.00 0.00 +0.022 A ATOM 9 C LIG 1 2.665 1.545 -2.388 0.00 0.00 +0.004 A ATOM 10 CL LIG 1 5.901 0.261 -0.462 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 3.491 -1.230 0.639 0.00 0.00 -0.249 NA ATOM 12 C LIG 1 1.647 0.793 -1.804 0.00 0.00 +0.030 A ATOM 13 C LIG 1 2.431 -1.898 1.148 0.00 0.00 +0.156 A ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 -0.870 -1.455 2.309 0.00 0.00 +0.074 S ATOM 15 O LIG 1 0.038 -0.657 3.106 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -1.775 -2.390 2.946 0.00 0.00 -0.150 OA BRANCH 14 20 ATOM 17 C LIG 1 -3.439 1.286 -0.295 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -2.355 1.803 0.421 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -1.571 0.975 1.229 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -1.846 -0.393 1.281 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -2.897 -0.934 0.537 0.00 0.00 +0.030 A ATOM 22 C LIG 1 -3.672 -0.094 -0.267 0.00 0.00 +0.024 A BRANCH 17 23 ATOM 23 N LIG 1 -4.141 2.099 -1.193 0.00 0.00 -0.358 N ATOM 24 H LIG 1 -4.151 3.080 -0.934 0.00 0.00 +0.142 HD ATOM 25 H LIG 1 -5.068 1.753 -1.420 0.00 0.00 +0.142 HD ENDBRANCH 17 23 ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 4