REMARK Name = LIG001391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.058 -1.744 -2.000 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.809 -1.903 -0.638 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.605 -1.448 -0.085 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -0.373 -0.825 -0.876 0.00 0.00 -0.018 A ATOM 5 C LIG 1 -0.106 -0.669 -2.244 0.00 0.00 +0.012 A ATOM 6 C LIG 1 1.096 -1.122 -2.796 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.637 -0.350 -0.289 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -2.875 -0.777 -0.813 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -4.047 -0.314 -0.237 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -5.465 -0.627 -0.577 0.00 0.00 +0.144 C ATOM 11 N LIG 1 -6.210 0.238 0.328 0.00 0.00 -0.282 N ATOM 12 C LIG 1 -5.378 0.869 1.242 0.00 0.00 +0.248 C ATOM 13 O LIG 1 -5.686 1.541 2.206 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -4.000 0.559 0.845 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -2.815 1.002 1.394 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -1.628 0.540 0.816 0.00 0.00 +0.009 A BRANCH 11 17 ATOM 17 C LIG 1 -7.654 0.102 0.487 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -8.000 -0.944 1.558 0.00 0.00 +0.240 C ATOM 19 O LIG 1 -7.304 -1.931 1.793 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 -9.219 -0.792 2.178 0.00 0.00 -0.255 N ATOM 21 H LIG 1 -9.461 -1.502 2.856 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 -10.194 0.135 1.905 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -11.299 0.065 2.435 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -9.867 1.176 0.860 0.00 0.00 +0.098 C ATOM 25 C LIG 1 -8.369 1.422 0.776 0.00 0.00 +0.041 C ENDBRANCH 11 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 3.189 -2.124 -2.668 0.00 0.00 -0.483 OA BRANCH 26 27 ATOM 27 C LIG 1 4.161 -2.880 -1.957 0.00 0.00 +0.326 C BRANCH 27 29 ATOM 28 O LIG 1 5.776 -2.606 -0.190 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 5.113 -2.067 -1.074 0.00 0.00 +0.270 C ATOM 30 N LIG 1 5.149 -0.719 -1.419 0.00 0.00 -0.204 N ATOM 31 H LIG 1 4.718 -0.465 -2.307 0.00 0.00 +0.177 HD BRANCH 30 32 ATOM 32 N LIG 1 6.051 0.198 -0.951 0.00 0.00 -0.188 NA ATOM 33 C LIG 1 6.428 0.104 0.283 0.00 0.00 +0.140 C BRANCH 33 34 ATOM 34 C LIG 1 7.439 1.033 0.834 0.00 0.00 +0.026 A ATOM 35 C LIG 1 7.268 1.520 2.148 0.00 0.00 +0.068 A ATOM 36 CL LIG 1 5.884 1.061 3.097 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 8.207 2.417 2.680 0.00 0.00 +0.060 A ATOM 38 CL LIG 1 8.077 3.071 4.276 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 9.300 2.825 1.915 0.00 0.00 +0.022 A ATOM 40 C LIG 1 9.470 2.337 0.620 0.00 0.00 +0.014 A ATOM 41 C LIG 1 8.554 1.426 0.061 0.00 0.00 +0.065 A BRANCH 41 42 ATOM 42 C LIG 1 8.821 0.897 -1.333 0.00 0.00 +0.418 C ATOM 43 F LIG 1 10.110 1.137 -1.728 0.00 0.00 -0.166 F ATOM 44 F LIG 1 8.676 -0.450 -1.449 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.052 1.478 -2.292 0.00 0.00 -0.166 F ENDBRANCH 41 42 ENDBRANCH 33 34 ENDBRANCH 30 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 8