REMARK Name = LIG000023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.068 0.011 4.403 0.00 0.00 +0.023 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.766 0.553 5.005 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -0.696 0.906 3.972 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 0.506 1.589 4.630 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 1.609 1.969 3.638 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 2.268 0.757 2.973 0.00 0.00 +0.002 C BRANCH 6 7 ATOM 7 C LIG 1 3.491 1.165 2.150 0.00 0.00 +0.019 C BRANCH 7 8 ATOM 8 C LIG 1 4.104 -0.042 1.441 0.00 0.00 +0.101 C BRANCH 8 9 ATOM 9 N LIG 1 5.287 0.366 0.691 0.00 0.00 -0.343 N ATOM 10 H LIG 1 5.193 0.208 -0.318 0.00 0.00 +0.146 HD BRANCH 9 11 ATOM 11 C LIG 1 6.567 0.072 1.156 0.00 0.00 +0.040 A ATOM 12 C LIG 1 7.637 -0.070 0.280 0.00 0.00 +0.070 A ATOM 13 C LIG 1 7.669 -0.067 -1.185 0.00 0.00 +0.256 C ATOM 14 N LIG 1 8.972 -0.257 -1.560 0.00 0.00 -0.222 N ATOM 15 C LIG 1 9.784 -0.405 -0.473 0.00 0.00 +0.255 C ATOM 16 O LIG 1 10.979 -0.628 -0.440 0.00 0.00 -0.270 OA ATOM 17 O LIG 1 6.691 0.083 -1.895 0.00 0.00 -0.269 OA ATOM 18 C LIG 1 8.937 -0.284 0.710 0.00 0.00 +0.051 A ATOM 19 C LIG 1 9.268 -0.363 2.046 0.00 0.00 +0.014 A ATOM 20 C LIG 1 8.227 -0.205 2.961 0.00 0.00 +0.003 A ATOM 21 C LIG 1 6.902 0.019 2.520 0.00 0.00 +0.024 A BRANCH 14 22 ATOM 22 C LIG 1 9.398 -0.356 -2.949 0.00 0.00 +0.171 C ATOM 23 C LIG 1 9.979 -1.748 -3.196 0.00 0.00 +0.240 C ATOM 24 O LIG 1 9.371 -2.781 -2.918 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 11.251 -1.806 -3.710 0.00 0.00 -0.255 N ATOM 26 H LIG 1 11.612 -2.738 -3.861 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 12.211 -0.831 -3.649 0.00 0.00 +0.219 C ATOM 28 O LIG 1 13.383 -1.092 -3.906 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 11.773 0.542 -3.201 0.00 0.00 +0.098 C ATOM 30 C LIG 1 10.293 0.782 -3.436 0.00 0.00 +0.041 C ENDBRANCH 14 22 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -2.915 -1.292 3.613 0.00 0.00 +0.144 C BRANCH 31 38 ATOM 32 C LIG 1 -6.241 -0.490 0.543 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -5.714 -0.400 -0.774 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -4.332 -0.539 -1.000 0.00 0.00 +0.035 A ATOM 35 C LIG 1 -3.461 -0.775 0.077 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -2.072 -0.975 0.235 0.00 0.00 +0.143 A ATOM 37 N LIG 1 -1.721 -1.183 1.506 0.00 0.00 -0.178 NA ATOM 38 N LIG 1 -2.891 -1.095 2.173 0.00 0.00 -0.264 N ATOM 39 C LIG 1 -3.977 -0.865 1.359 0.00 0.00 +0.069 A ATOM 40 C LIG 1 -5.348 -0.730 1.621 0.00 0.00 +0.036 A BRANCH 33 41 ATOM 41 N LIG 1 -6.598 -0.176 -1.848 0.00 0.00 -0.280 N ATOM 42 H LIG 1 -7.581 -0.054 -1.581 0.00 0.00 +0.155 HD ATOM 43 C LIG 1 -6.349 -0.082 -3.202 0.00 0.00 +0.267 C ATOM 44 O LIG 1 -5.267 -0.178 -3.770 0.00 0.00 -0.268 OA BRANCH 43 45 ATOM 45 C LIG 1 -7.593 0.161 -4.012 0.00 0.00 +0.126 A ATOM 46 N LIG 1 -8.762 0.229 -3.317 0.00 0.00 -0.238 NA ATOM 47 C LIG 1 -9.911 0.448 -4.016 0.00 0.00 +0.144 A ATOM 48 C LIG 1 -9.904 0.608 -5.404 0.00 0.00 +0.032 A ATOM 49 C LIG 1 -8.694 0.530 -6.095 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -7.516 0.303 -5.391 0.00 0.00 +0.033 A BRANCH 47 51 ATOM 51 C LIG 1 -11.226 0.561 -3.257 0.00 0.00 +0.434 C ATOM 52 F LIG 1 -11.599 1.857 -3.050 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -11.207 -0.022 -2.021 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -12.272 -0.016 -3.920 0.00 0.00 -0.164 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 33 41 BRANCH 32 56 ATOM 55 C LIG 1 -8.011 0.672 1.970 0.00 0.00 +0.046 C ATOM 56 C LIG 1 -7.744 -0.387 0.888 0.00 0.00 +0.087 C ATOM 57 C LIG 1 -8.272 -1.759 1.333 0.00 0.00 +0.046 C BRANCH 56 58 ATOM 58 O LIG 1 -8.527 0.017 -0.244 0.00 0.00 -0.384 OA ATOM 59 H LIG 1 -9.469 -0.082 -0.019 0.00 0.00 +0.211 HD ENDBRANCH 56 58 ENDBRANCH 32 56 ENDBRANCH 31 38 ENDBRANCH 1 31 TORSDOF 17