REMARK Name = LIG000900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.738 0.200 -0.690 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.227 0.366 0.598 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.144 0.551 0.803 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -1.038 0.573 -0.277 0.00 0.00 -0.018 A ATOM 5 C LIG 1 -0.511 0.405 -1.567 0.00 0.00 +0.012 A ATOM 6 C LIG 1 0.863 0.221 -1.774 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.482 0.766 -0.065 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -3.410 -0.175 -0.557 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -4.762 0.033 -0.337 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -5.931 -0.809 -0.720 0.00 0.00 +0.144 C ATOM 11 N LIG 1 -7.064 -0.003 -0.284 0.00 0.00 -0.282 N ATOM 12 C LIG 1 -6.659 1.107 0.444 0.00 0.00 +0.248 C ATOM 13 O LIG 1 -7.343 1.899 1.061 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -5.195 1.156 0.361 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -4.325 2.102 0.864 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -2.959 1.898 0.643 0.00 0.00 +0.009 A BRANCH 11 17 ATOM 17 C LIG 1 -8.418 -0.545 -0.269 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -8.712 -1.272 1.053 0.00 0.00 +0.240 C ATOM 19 O LIG 1 -7.853 -1.857 1.712 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 -10.037 -1.346 1.419 0.00 0.00 -0.255 N ATOM 21 H LIG 1 -10.231 -1.854 2.271 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 -11.131 -0.910 0.716 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -12.270 -1.167 1.096 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -10.860 -0.188 -0.583 0.00 0.00 +0.098 C ATOM 25 C LIG 1 -9.501 0.493 -0.563 0.00 0.00 +0.041 C ENDBRANCH 11 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 3.093 0.029 -0.751 0.00 0.00 -0.483 OA BRANCH 26 27 ATOM 27 C LIG 1 3.660 -0.163 -2.047 0.00 0.00 +0.326 C BRANCH 27 29 ATOM 28 O LIG 1 5.838 -0.573 -2.986 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 5.174 -0.353 -1.975 0.00 0.00 +0.270 C ATOM 30 N LIG 1 5.674 -0.248 -0.686 0.00 0.00 -0.204 N ATOM 31 H LIG 1 5.020 -0.075 0.073 0.00 0.00 +0.177 HD BRANCH 30 32 ATOM 32 N LIG 1 7.006 -0.373 -0.445 0.00 0.00 -0.188 NA ATOM 33 C LIG 1 7.355 -0.280 0.796 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 C LIG 1 8.765 -0.422 1.205 0.00 0.00 +0.032 A ATOM 35 C LIG 1 9.794 0.327 0.598 0.00 0.00 +0.063 A ATOM 36 CL LIG 1 9.425 1.558 -0.568 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 11.132 0.134 0.992 0.00 0.00 +0.074 A ATOM 38 C LIG 1 11.415 -0.800 2.007 0.00 0.00 +0.015 A ATOM 39 C LIG 1 10.392 -1.521 2.622 0.00 0.00 +0.021 A ATOM 40 C LIG 1 9.069 -1.333 2.225 0.00 0.00 +0.051 A ATOM 41 CL LIG 1 7.860 -2.277 3.024 0.00 0.00 -0.083 Cl BRANCH 37 42 ATOM 42 C LIG 1 12.265 0.912 0.367 0.00 0.00 +0.419 C ATOM 43 F LIG 1 12.352 0.750 -0.980 0.00 0.00 -0.166 F ATOM 44 F LIG 1 12.178 2.250 0.598 0.00 0.00 -0.166 F ATOM 45 F LIG 1 13.488 0.545 0.853 0.00 0.00 -0.166 F ENDBRANCH 37 42 ENDBRANCH 33 34 ENDBRANCH 30 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 8