REMARK Name = LIG000086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.504 -0.037 1.452 0.00 0.00 +0.069 A ATOM 2 N LIG 1 -0.628 0.403 0.810 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -0.734 1.295 -0.327 0.00 0.00 +0.139 C ATOM 4 C LIG 1 -2.106 1.183 -1.005 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -3.188 1.254 -0.007 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -3.113 0.085 0.903 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.724 -0.170 1.407 0.00 0.00 +0.124 A ATOM 8 N LIG 1 -1.355 -0.980 2.379 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 0.014 -0.900 2.416 0.00 0.00 +0.139 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 6.328 -0.134 -0.075 0.00 0.00 -0.282 N ATOM 11 C LIG 1 5.873 1.162 0.118 0.00 0.00 +0.248 C ATOM 12 O LIG 1 6.494 2.200 -0.001 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 4.461 1.063 0.502 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.093 -0.280 0.456 0.00 0.00 -0.017 A ATOM 15 C LIG 1 2.798 -0.659 0.768 0.00 0.00 +0.016 A ATOM 16 C LIG 1 1.873 0.337 1.124 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.274 1.692 1.174 0.00 0.00 +0.011 A ATOM 18 C LIG 1 3.582 2.067 0.855 0.00 0.00 +0.014 A ATOM 19 C LIG 1 5.253 -1.114 0.030 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 10.306 -2.640 -2.888 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.568 -1.912 -2.231 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.597 -1.156 -2.837 0.00 0.00 -0.255 N ATOM 23 H LIG 1 8.495 -1.320 -3.830 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 7.478 -0.643 -2.221 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.463 -0.410 -2.874 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.612 -0.413 -0.706 0.00 0.00 +0.163 C ATOM 27 C LIG 1 8.320 -1.612 -0.083 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.687 -1.783 -0.730 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 5 29 ATOM 29 C LIG 1 -4.504 1.309 -0.671 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 -5.638 1.659 0.277 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -6.738 0.801 0.509 0.00 0.00 -0.012 A ATOM 32 C LIG 1 -7.748 1.220 1.397 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -7.682 2.456 2.040 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.601 3.298 1.810 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.590 2.904 0.936 0.00 0.00 +0.005 A BRANCH 31 36 ATOM 36 C LIG 1 -6.867 -0.524 -0.122 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.395 -0.712 -1.413 0.00 0.00 +0.049 A ATOM 38 CL LIG 1 -7.933 0.620 -2.380 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -7.496 -1.994 -1.965 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.076 -3.106 -1.238 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.557 -2.941 0.043 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.456 -1.663 0.596 0.00 0.00 +0.010 A ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 5