REMARK Name = LIG000288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.481 0.888 -0.669 0.00 0.00 +0.107 C ATOM 2 C LIG 1 -2.179 0.073 -0.748 0.00 0.00 +0.027 C ATOM 3 C LIG 1 -1.533 -0.226 0.609 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -1.388 1.012 1.512 0.00 0.00 +0.003 C ATOM 5 C LIG 1 -2.771 1.678 1.657 0.00 0.00 +0.007 C ATOM 6 C LIG 1 -3.384 2.064 0.313 0.00 0.00 +0.027 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -7.827 -2.816 0.882 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -8.554 -2.087 -0.154 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -7.986 -1.013 -0.894 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.676 -0.749 -0.525 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -5.902 -1.434 0.459 0.00 0.00 +0.093 A ATOM 12 N LIG 1 -4.677 -0.890 0.518 0.00 0.00 -0.171 NA ATOM 13 N LIG 1 -4.674 0.076 -0.425 0.00 0.00 -0.267 N ATOM 14 C LIG 1 -5.871 0.206 -1.081 0.00 0.00 +0.117 A ATOM 15 C LIG 1 -6.458 -2.499 1.182 0.00 0.00 +0.038 A BRANCH 8 16 ATOM 16 N LIG 1 -9.845 -2.524 -0.522 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -10.032 -3.517 -0.472 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -10.883 -1.846 -1.134 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -11.792 -2.480 -1.667 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -10.984 -0.364 -1.013 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -11.096 0.331 -2.173 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -11.212 1.688 -2.090 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -11.209 2.348 -0.857 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -11.096 1.608 0.318 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.984 0.225 0.245 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -11.329 2.495 -3.378 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -11.504 3.834 -3.158 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -12.377 2.118 -4.162 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -10.215 2.404 -4.161 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 7 31 ATOM 30 C LIG 1 -9.872 -3.657 2.256 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -8.458 -3.949 1.727 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -8.412 -5.278 0.969 0.00 0.00 +0.046 C BRANCH 31 33 ATOM 33 O LIG 1 -7.679 -4.159 2.922 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -7.675 -3.322 3.417 0.00 0.00 +0.211 HD ENDBRANCH 31 33 ENDBRANCH 7 31 ENDBRANCH 1 13 BRANCH 4 35 ATOM 35 C LIG 1 -0.326 2.041 1.029 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 1.040 1.831 1.535 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 1.917 2.982 1.249 0.00 0.00 +0.085 C ATOM 38 C LIG 1 2.849 2.748 0.060 0.00 0.00 +0.022 C ATOM 39 C LIG 1 3.785 1.560 0.353 0.00 0.00 -0.024 C ATOM 40 C LIG 1 5.241 1.956 0.754 0.00 0.00 +0.029 C ATOM 41 C LIG 1 5.626 1.871 -0.739 0.00 0.00 +0.071 C ATOM 42 C LIG 1 4.413 0.936 -0.936 0.00 0.00 +0.029 C ATOM 43 C LIG 1 3.153 0.548 1.319 0.00 0.00 +0.022 C ATOM 44 C LIG 1 1.635 0.546 1.141 0.00 0.00 +0.085 C BRANCH 41 45 ATOM 45 N LIG 1 6.874 1.206 -0.955 0.00 0.00 -0.340 N ATOM 46 H LIG 1 6.878 0.222 -0.660 0.00 0.00 +0.146 HD BRANCH 45 47 ATOM 47 C LIG 1 8.151 1.782 -0.819 0.00 0.00 +0.040 A ATOM 48 C LIG 1 9.283 0.997 -0.648 0.00 0.00 +0.070 A ATOM 49 C LIG 1 9.412 -0.450 -0.478 0.00 0.00 +0.256 C ATOM 50 N LIG 1 10.747 -0.720 -0.339 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.492 0.424 -0.388 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.694 0.557 -0.270 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 8.470 -1.222 -0.471 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 10.559 1.530 -0.583 0.00 0.00 +0.051 A ATOM 55 C LIG 1 10.795 2.886 -0.684 0.00 0.00 +0.014 A ATOM 56 C LIG 1 9.682 3.708 -0.864 0.00 0.00 +0.003 A ATOM 57 C LIG 1 8.380 3.162 -0.937 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 11.272 -2.058 -0.105 0.00 0.00 +0.171 C ATOM 59 C LIG 1 11.972 -2.091 1.253 0.00 0.00 +0.240 C ATOM 60 O LIG 1 11.426 -1.718 2.292 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 13.276 -2.517 1.268 0.00 0.00 -0.255 N ATOM 62 H LIG 1 13.718 -2.520 2.177 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 14.155 -2.511 0.216 0.00 0.00 +0.219 C ATOM 64 O LIG 1 15.362 -2.638 0.407 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 13.583 -2.281 -1.161 0.00 0.00 +0.098 C ATOM 66 C LIG 1 12.109 -2.635 -1.244 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 41 45 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11