REMARK Name = LIG000714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.877 1.183 -2.181 0.00 0.00 -0.339 N ATOM 2 H LIG 1 -2.003 0.178 -2.205 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 -5.852 -1.944 -1.340 0.00 0.00 +0.128 C ATOM 4 N LIG 1 -5.434 -0.713 -0.653 0.00 0.00 -0.222 NA ATOM 5 N LIG 1 -6.533 0.150 -0.240 0.00 0.00 -0.218 N ATOM 6 C LIG 1 -6.193 1.426 0.254 0.00 0.00 +0.261 C ATOM 7 O LIG 1 -6.973 2.128 0.895 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 -4.831 1.951 -0.037 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -3.969 1.266 -0.915 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -2.692 1.801 -1.223 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -2.360 3.044 -0.655 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -3.209 3.708 0.234 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.443 3.161 0.546 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -4.518 0.019 -1.560 0.00 0.00 +0.143 C BRANCH 5 15 ATOM 15 C LIG 1 -7.796 -0.453 0.243 0.00 0.00 +0.180 C ATOM 16 C LIG 1 -9.012 0.452 -0.002 0.00 0.00 +0.241 C ATOM 17 O LIG 1 -9.338 0.836 -1.125 0.00 0.00 -0.273 OA ATOM 18 N LIG 1 -9.737 0.831 1.103 0.00 0.00 -0.255 N ATOM 19 H LIG 1 -10.517 1.446 0.917 0.00 0.00 +0.158 HD ATOM 20 C LIG 1 -9.357 0.764 2.418 0.00 0.00 +0.219 C ATOM 21 O LIG 1 -10.019 1.319 3.293 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -8.082 0.018 2.732 0.00 0.00 +0.098 C ATOM 23 C LIG 1 -7.744 -1.010 1.668 0.00 0.00 +0.043 C ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 C LIG 1 -0.458 1.493 -2.341 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 0.383 0.601 -1.456 0.00 0.00 -0.030 A ATOM 26 C LIG 1 0.673 0.968 -0.137 0.00 0.00 +0.005 A ATOM 27 C LIG 1 1.437 0.133 0.682 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.929 -1.089 0.201 0.00 0.00 -0.033 A ATOM 29 C LIG 1 1.623 -1.463 -1.115 0.00 0.00 +0.005 A ATOM 30 C LIG 1 0.858 -0.629 -1.934 0.00 0.00 +0.005 A BRANCH 28 31 ATOM 31 C LIG 1 2.757 -1.992 1.090 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 4.213 -1.802 1.074 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 4.647 -0.479 1.557 0.00 0.00 +0.103 C ATOM 34 C LIG 1 6.188 -0.379 1.663 0.00 0.00 +0.120 C ATOM 35 N LIG 1 6.826 -0.689 0.364 0.00 0.00 -0.327 N ATOM 36 C LIG 1 6.382 -1.999 -0.178 0.00 0.00 +0.120 C ATOM 37 C LIG 1 4.836 -2.078 -0.233 0.00 0.00 +0.103 C BRANCH 35 38 ATOM 38 C LIG 1 8.197 -0.437 0.216 0.00 0.00 +0.033 A ATOM 39 C LIG 1 8.763 -0.414 -1.069 0.00 0.00 +0.062 A ATOM 40 C LIG 1 10.120 -0.150 -1.263 0.00 0.00 +0.142 A ATOM 41 F LIG 1 10.600 -0.142 -2.515 0.00 0.00 -0.204 F ATOM 42 C LIG 1 10.957 0.107 -0.186 0.00 0.00 +0.087 A ATOM 43 C LIG 1 10.419 0.104 1.101 0.00 0.00 +0.023 A ATOM 44 C LIG 1 9.054 -0.159 1.293 0.00 0.00 +0.024 A BRANCH 42 45 ATOM 45 C LIG 1 12.346 0.372 -0.393 0.00 0.00 +0.102 C ATOM 46 N LIG 1 13.479 0.590 -0.527 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8