REMARK Name = LIG000879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.779 0.623 0.582 0.00 0.00 -0.268 N ATOM 2 N LIG 1 -1.248 -0.388 -0.173 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 -2.573 -0.286 -0.046 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -2.969 0.795 0.779 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -1.770 1.364 1.163 0.00 0.00 +0.117 A ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 4.535 -0.337 -0.727 0.00 0.00 +0.240 C ATOM 7 N LIG 1 3.243 -0.187 -0.241 0.00 0.00 -0.298 N ATOM 8 C LIG 1 2.168 0.098 -1.196 0.00 0.00 +0.110 C ATOM 9 C LIG 1 1.277 1.215 -0.672 0.00 0.00 +0.046 C ATOM 10 C LIG 1 0.660 0.854 0.690 0.00 0.00 +0.110 C ATOM 11 C LIG 1 1.356 -0.329 1.380 0.00 0.00 +0.046 C ATOM 12 C LIG 1 2.863 -0.283 1.170 0.00 0.00 +0.110 C ATOM 13 O LIG 1 4.811 -0.295 -1.925 0.00 0.00 -0.271 OA BRANCH 6 15 ATOM 14 C LIG 1 6.873 -0.738 -0.162 0.00 0.00 +0.056 C ATOM 15 C LIG 1 5.619 -0.534 0.270 0.00 0.00 +0.071 C BRANCH 14 16 ATOM 16 C LIG 1 7.957 -0.925 0.837 0.00 0.00 +0.186 C ATOM 17 O LIG 1 7.705 -1.120 2.022 0.00 0.00 -0.287 OA BRANCH 16 21 ATOM 18 C LIG 1 12.070 -0.890 -0.425 0.00 0.00 +0.120 A ATOM 19 C LIG 1 11.115 -0.207 -1.180 0.00 0.00 +0.046 A ATOM 20 C LIG 1 9.769 -0.208 -0.786 0.00 0.00 +0.015 A ATOM 21 C LIG 1 9.368 -0.902 0.362 0.00 0.00 +0.022 A ATOM 22 C LIG 1 10.330 -1.574 1.124 0.00 0.00 +0.015 A ATOM 23 C LIG 1 11.670 -1.570 0.727 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 13.872 -0.267 -1.846 0.00 0.00 +0.277 C ATOM 25 O LIG 1 13.407 -0.965 -0.698 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 16 21 ENDBRANCH 14 16 ENDBRANCH 6 15 ENDBRANCH 1 10 BRANCH 4 26 ATOM 26 C LIG 1 -4.290 1.271 1.159 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -5.436 0.842 0.478 0.00 0.00 +0.059 A ATOM 28 C LIG 1 -6.694 1.313 0.857 0.00 0.00 +0.161 A ATOM 29 C LIG 1 -6.767 2.233 1.919 0.00 0.00 +0.158 A ATOM 30 N LIG 1 -5.685 2.656 2.592 0.00 0.00 -0.236 NA ATOM 31 C LIG 1 -4.483 2.170 2.204 0.00 0.00 +0.121 A BRANCH 29 32 ATOM 32 N LIG 1 -8.016 2.744 2.325 0.00 0.00 -0.340 N ATOM 33 H LIG 1 -8.607 1.954 2.569 0.00 0.00 +0.144 HD ATOM 34 H LIG 1 -8.453 3.166 1.508 0.00 0.00 +0.144 HD ENDBRANCH 29 32 BRANCH 28 35 ATOM 35 O LIG 1 -7.891 0.977 0.284 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.969 -0.065 -0.694 0.00 0.00 +0.204 C ATOM 37 C LIG 1 -7.704 0.481 -2.100 0.00 0.00 +0.057 C BRANCH 36 38 ATOM 38 C LIG 1 -9.349 -0.719 -0.621 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -10.547 0.028 -0.519 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 -10.582 1.763 -0.514 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 -11.788 -0.620 -0.439 0.00 0.00 +0.142 A ATOM 42 F LIG 1 -12.923 0.087 -0.331 0.00 0.00 -0.204 F ATOM 43 C LIG 1 -11.883 -2.004 -0.474 0.00 0.00 +0.041 A ATOM 44 C LIG 1 -10.724 -2.759 -0.601 0.00 0.00 +0.023 A ATOM 45 C LIG 1 -9.474 -2.128 -0.681 0.00 0.00 +0.049 A ATOM 46 CL LIG 1 -8.111 -3.178 -0.883 0.00 0.00 -0.083 Cl ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 4 26 TORSDOF 10