REMARK Name = LIG000089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.718 -0.544 0.082 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.484 -0.381 -0.611 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.592 0.282 -1.823 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -0.402 1.658 -1.774 0.00 0.00 -0.275 N ATOM 5 C LIG 1 -0.400 2.397 -3.038 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -1.715 3.146 -3.311 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -2.031 3.548 -4.429 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -2.463 3.523 -2.217 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -3.339 3.971 -2.460 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.330 2.879 -0.923 0.00 0.00 +0.123 C ATOM 11 C LIG 1 -0.889 2.444 -0.638 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -0.815 -0.319 -2.873 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -1.223 -1.602 -0.395 0.00 0.00 +0.143 C ATOM 14 C LIG 1 -0.532 -2.213 0.845 0.00 0.00 +0.162 C ATOM 15 N LIG 1 0.794 -1.535 0.919 0.00 0.00 -0.258 NA ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -2.709 -1.326 -0.216 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -3.194 -0.561 0.859 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.562 -0.309 0.993 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -5.454 -0.811 0.049 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -7.137 -0.493 0.213 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.991 -1.560 -1.029 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.624 -1.815 -1.162 0.00 0.00 +0.007 A ENDBRANCH 13 16 BRANCH 14 23 ATOM 23 C LIG 1 -0.435 -3.726 0.760 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.557 -4.511 1.079 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.501 -5.904 0.986 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -0.325 -6.523 0.573 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -0.257 -8.239 0.458 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.796 -5.763 0.252 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.740 -4.370 0.344 0.00 0.00 +0.007 A ENDBRANCH 14 23 BRANCH 1 33 ATOM 30 C LIG 1 4.061 1.978 -0.698 0.00 0.00 +0.124 A ATOM 31 C LIG 1 3.273 2.193 0.439 0.00 0.00 +0.092 A ATOM 32 C LIG 1 2.188 1.361 0.722 0.00 0.00 +0.135 A ATOM 33 C LIG 1 1.865 0.337 -0.170 0.00 0.00 +0.057 A ATOM 34 C LIG 1 2.653 0.104 -1.302 0.00 0.00 +0.018 A ATOM 35 C LIG 1 3.752 0.926 -1.564 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 5.928 2.693 -1.987 0.00 0.00 +0.277 C ATOM 37 O LIG 1 5.094 2.862 -0.848 0.00 0.00 -0.495 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 1.368 1.595 1.794 0.00 0.00 -0.489 OA BRANCH 38 39 ATOM 39 C LIG 1 2.049 1.590 3.060 0.00 0.00 +0.167 C ATOM 40 C LIG 1 1.825 2.947 3.720 0.00 0.00 +0.051 C ATOM 41 C LIG 1 1.441 0.479 3.910 0.00 0.00 +0.051 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 6