REMARK Name = LIG000538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.395 0.190 -0.294 0.00 0.00 -0.222 N ATOM 2 C LIG 1 1.441 -0.309 0.552 0.00 0.00 +0.255 C ATOM 3 O LIG 1 0.943 0.230 1.523 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.106 -1.654 0.079 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.900 -1.900 -1.029 0.00 0.00 +0.050 A ATOM 6 C LIG 1 1.844 -3.090 -1.722 0.00 0.00 +0.014 A ATOM 7 C LIG 1 0.949 -4.050 -1.252 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.125 -3.787 -0.134 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.160 -2.559 0.556 0.00 0.00 -0.030 A ATOM 10 C LIG 1 2.688 -0.697 -1.291 0.00 0.00 +0.255 C ATOM 11 O LIG 1 3.421 -0.560 -2.252 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 3.910 5.230 -1.860 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 3.589 4.146 -1.383 0.00 0.00 +0.219 C ATOM 14 N LIG 1 2.344 3.613 -1.608 0.00 0.00 -0.255 N ATOM 15 H LIG 1 1.750 4.136 -2.237 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 1.884 2.368 -1.242 0.00 0.00 +0.240 C ATOM 17 O LIG 1 0.798 1.957 -1.649 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 2.781 1.593 -0.269 0.00 0.00 +0.171 C ATOM 19 C LIG 1 4.248 1.863 -0.588 0.00 0.00 +0.041 C ATOM 20 C LIG 1 4.511 3.358 -0.479 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 9 21 ATOM 21 C LIG 1 -0.747 -2.217 1.718 0.00 0.00 +0.042 C ATOM 22 C LIG 1 -2.084 -1.476 1.479 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -2.041 -2.919 1.990 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 C LIG 1 -2.632 -1.267 0.056 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -2.042 -0.348 -0.834 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -2.536 -0.148 -2.126 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -3.650 -0.860 -2.553 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -4.324 -0.597 -4.298 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -4.276 -1.758 -1.695 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -3.774 -1.950 -0.404 0.00 0.00 +0.006 A ENDBRANCH 22 24 BRANCH 22 31 ATOM 31 C LIG 1 -2.405 -0.384 2.468 0.00 0.00 +0.318 C ATOM 32 O LIG 1 -2.973 -0.600 3.529 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 -1.966 0.829 2.043 0.00 0.00 -0.460 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.206 1.918 2.951 0.00 0.00 +0.287 C BRANCH 34 35 ATOM 35 C LIG 1 -1.929 3.275 2.285 0.00 0.00 +0.224 C ATOM 36 CL LIG 1 -0.217 3.424 1.773 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 -2.982 3.507 0.853 0.00 0.00 -0.080 Cl ATOM 38 CL LIG 1 -2.275 4.593 3.456 0.00 0.00 -0.080 Cl ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 22 31 ENDBRANCH 9 21 TORSDOF 7