REMARK Name = LIG000816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 -0.990 0.356 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.687 -1.299 -0.589 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.714 -0.160 -0.315 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -4.014 -0.784 0.222 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -5.080 -0.425 -0.602 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.377 -0.836 -0.378 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.600 -1.653 0.729 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.545 -2.039 1.571 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -8.195 -2.208 1.063 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.631 0.362 -1.642 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.198 0.739 -2.388 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.238 -1.607 1.318 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.260 0.562 -1.587 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.642 1.194 -2.428 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.993 0.821 0.684 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.953 1.492 1.707 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.342 2.723 2.374 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.059 3.824 1.352 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.772 3.281 -0.048 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.094 1.914 0.018 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.042 -0.076 1.398 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -1.538 -0.642 2.093 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.366 -1.625 -2.038 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.348 -1.008 -2.779 0.00 0.00 +0.145 A ATOM 25 F LIG 1 0.412 -0.058 -2.217 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.101 -1.364 -4.108 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 1.178 -0.622 -4.990 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.882 -2.334 -4.731 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.913 -2.945 -4.022 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.153 -2.593 -2.691 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 1.115 -2.919 0.599 0.00 0.00 -0.284 N ATOM 32 H LIG 1 1.090 -3.911 0.809 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.017 -2.285 1.034 0.00 0.00 +0.235 C ATOM 34 O LIG 1 -0.707 -2.836 1.900 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 N LIG 1 3.950 0.580 0.507 0.00 0.00 -0.282 N ATOM 36 C LIG 1 4.380 0.281 -0.779 0.00 0.00 +0.248 C ATOM 37 O LIG 1 5.162 0.888 -1.482 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 3.717 -0.962 -1.180 0.00 0.00 +0.043 A ATOM 39 C LIG 1 2.781 -1.302 -0.203 0.00 0.00 +0.003 A ATOM 40 C LIG 1 2.057 -2.478 -0.337 0.00 0.00 +0.039 A ATOM 41 C LIG 1 2.353 -3.324 -1.416 0.00 0.00 +0.023 A ATOM 42 C LIG 1 3.287 -2.950 -2.398 0.00 0.00 +0.003 A ATOM 43 C LIG 1 3.976 -1.745 -2.290 0.00 0.00 +0.013 A ATOM 44 C LIG 1 2.836 -0.289 0.895 0.00 0.00 +0.146 C BRANCH 35 51 ATOM 45 O LIG 1 6.927 0.912 4.078 0.00 0.00 -0.275 OA ATOM 46 C LIG 1 6.152 1.325 3.220 0.00 0.00 +0.219 C ATOM 47 N LIG 1 4.841 1.590 3.526 0.00 0.00 -0.255 N ATOM 48 H LIG 1 4.578 1.446 4.491 0.00 0.00 +0.158 HD ATOM 49 C LIG 1 3.805 1.814 2.649 0.00 0.00 +0.240 C ATOM 50 O LIG 1 2.644 1.821 3.057 0.00 0.00 -0.273 OA ATOM 51 C LIG 1 4.166 1.881 1.156 0.00 0.00 +0.163 C ATOM 52 C LIG 1 5.593 2.429 1.052 0.00 0.00 +0.041 C ATOM 53 C LIG 1 6.564 1.511 1.780 0.00 0.00 +0.098 C ENDBRANCH 35 51 ENDBRANCH 31 40 ENDBRANCH 1 33 TORSDOF 4