REMARK Name = LIG000505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.007 1.599 0.826 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -0.718 2.616 1.730 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -1.919 3.601 2.468 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.611 2.816 2.015 0.00 0.00 +0.137 A ATOM 5 N LIG 1 1.608 2.091 1.474 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 1.251 1.125 0.621 0.00 0.00 +0.217 A ATOM 7 N LIG 1 -0.019 0.849 0.291 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.371 1.348 0.492 0.00 0.00 -0.297 N ATOM 9 H LIG 1 -2.811 2.263 0.317 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 -4.207 0.472 -0.916 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -2.936 0.335 -0.320 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -2.312 -0.916 -0.459 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -2.866 -1.941 -1.234 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.079 -1.749 -1.880 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.753 -0.543 -1.722 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 -5.166 1.966 -0.743 0.00 0.00 +0.001 S ATOM 17 O LIG 1 -5.961 2.111 -1.950 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 -4.243 3.026 -0.368 0.00 0.00 -0.169 OA BRANCH 16 20 ATOM 19 C LIG 1 -7.282 0.569 0.362 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -6.282 1.687 0.635 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -5.543 1.449 1.946 0.00 0.00 +0.032 C ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 6 22 ATOM 22 N LIG 1 2.284 0.416 0.062 0.00 0.00 -0.309 N ATOM 23 H LIG 1 3.157 0.589 0.553 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 2.070 -0.946 -0.406 0.00 0.00 +0.090 C ATOM 25 C LIG 1 3.325 -1.404 -1.188 0.00 0.00 +0.130 C ATOM 26 N LIG 1 4.317 -2.012 -0.293 0.00 0.00 -0.295 N ATOM 27 C LIG 1 5.662 -1.650 -0.210 0.00 0.00 +0.265 C ATOM 28 O LIG 1 6.519 -2.418 0.232 0.00 0.00 -0.268 OA ATOM 29 C LIG 1 3.888 -3.217 0.405 0.00 0.00 +0.108 C ATOM 30 C LIG 1 2.366 -3.289 0.555 0.00 0.00 +0.021 C ATOM 31 C LIG 1 1.775 -1.897 0.778 0.00 0.00 +0.025 C BRANCH 27 32 ATOM 32 C LIG 1 6.093 -0.281 -0.624 0.00 0.00 +0.129 A ATOM 33 N LIG 1 5.236 0.738 -0.378 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 5.676 1.952 -0.725 0.00 0.00 +0.221 A ATOM 35 N LIG 1 6.872 2.230 -1.266 0.00 0.00 -0.244 NA ATOM 36 C LIG 1 7.694 1.181 -1.462 0.00 0.00 +0.115 A ATOM 37 C LIG 1 7.355 -0.113 -1.153 0.00 0.00 +0.053 A ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7