REMARK Name = LIG001111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.532 -1.131 1.626 0.00 0.00 +0.222 A ATOM 2 N LIG 1 -0.432 -2.457 1.413 0.00 0.00 -0.195 NA ATOM 3 C LIG 1 -1.496 -2.973 0.784 0.00 0.00 +0.167 A ATOM 4 C LIG 1 -2.619 -2.298 0.353 0.00 0.00 +0.148 A ATOM 5 N LIG 1 -3.506 -3.155 -0.268 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 -2.929 -4.337 -0.198 0.00 0.00 +0.201 A ATOM 7 C LIG 1 -2.652 -0.920 0.600 0.00 0.00 +0.152 A ATOM 8 N LIG 1 -1.716 -4.275 0.433 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -1.585 -0.372 1.239 0.00 0.00 -0.197 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 3.418 0.987 -0.475 0.00 0.00 +0.230 C ATOM 11 N LIG 1 2.548 0.491 0.507 0.00 0.00 -0.297 N ATOM 12 C LIG 1 2.498 -0.937 0.876 0.00 0.00 +0.127 C ATOM 13 C LIG 1 1.814 -1.179 2.237 0.00 0.00 +0.127 C ATOM 14 N LIG 1 0.514 -0.496 2.301 0.00 0.00 -0.297 N ATOM 15 C LIG 1 0.629 0.953 2.064 0.00 0.00 +0.127 C ATOM 16 C LIG 1 1.291 1.238 0.703 0.00 0.00 +0.127 C ATOM 17 O LIG 1 3.169 2.039 -1.067 0.00 0.00 -0.274 OA BRANCH 10 18 ATOM 18 C LIG 1 4.680 0.144 -0.762 0.00 0.00 +0.180 C BRANCH 18 19 ATOM 19 N LIG 1 5.697 0.884 -1.542 0.00 0.00 -0.295 NA BRANCH 19 21 ATOM 20 C LIG 1 6.000 2.806 0.061 0.00 0.00 +0.020 C ATOM 21 C LIG 1 6.633 1.652 -0.706 0.00 0.00 +0.081 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 6.400 0.015 -2.495 0.00 0.00 +0.081 C ATOM 23 C LIG 1 7.229 -1.114 -1.888 0.00 0.00 +0.020 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 7 24 ATOM 24 N LIG 1 -3.752 -0.134 0.223 0.00 0.00 -0.320 N ATOM 25 H LIG 1 -4.295 -0.657 -0.466 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.390 1.204 -0.233 0.00 0.00 +0.177 C BRANCH 26 27 ATOM 27 C LIG 1 -4.590 2.054 -0.518 0.00 0.00 +0.125 A ATOM 28 N LIG 1 -5.656 2.086 0.349 0.00 0.00 -0.341 N ATOM 29 H LIG 1 -5.719 1.542 1.199 0.00 0.00 +0.167 HD ATOM 30 C LIG 1 -6.599 2.939 -0.162 0.00 0.00 +0.068 A ATOM 31 C LIG 1 -6.040 3.395 -1.350 0.00 0.00 +0.091 A ATOM 32 C LIG 1 -6.755 4.302 -2.144 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -8.020 4.722 -1.711 0.00 0.00 +0.061 A ATOM 34 C LIG 1 -8.563 4.245 -0.508 0.00 0.00 +0.061 A ATOM 35 CL LIG 1 -10.122 4.741 0.057 0.00 0.00 -0.082 Cl ATOM 36 CL LIG 1 -8.869 5.842 -2.721 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -7.857 3.336 0.296 0.00 0.00 +0.049 A ATOM 38 N LIG 1 -4.803 2.839 -1.556 0.00 0.00 -0.231 NA ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 7 24 BRANCH 8 39 ATOM 39 C LIG 1 -0.822 -5.386 0.673 0.00 0.00 +0.121 C ATOM 40 C LIG 1 -1.012 -5.993 2.051 0.00 0.00 +0.027 C ENDBRANCH 8 39 TORSDOF 9