REMARK Name = LIG001839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.567 0.577 -1.175 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -4.501 1.162 0.080 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -5.395 1.687 0.715 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.116 1.020 0.543 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.410 0.305 -0.415 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.063 0.032 -0.231 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -0.433 0.479 0.944 0.00 0.00 +0.034 A ATOM 8 C LIG 1 -1.175 1.190 1.908 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -2.533 1.470 1.710 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -3.322 -0.085 -1.530 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -9.891 -0.294 -2.252 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -8.694 -0.078 -2.092 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -7.915 -0.925 -1.342 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -8.395 -1.696 -0.898 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -6.552 -0.886 -1.169 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -5.974 -1.793 -0.570 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -5.817 0.272 -1.863 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -6.738 1.481 -2.022 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -7.989 1.068 -2.779 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 N LIG 1 0.940 0.187 1.078 0.00 0.00 -0.282 N ATOM 21 H LIG 1 1.377 -0.271 0.290 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 1.731 0.390 2.190 0.00 0.00 +0.248 C ATOM 23 O LIG 1 1.378 0.771 3.298 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 3.151 0.010 1.972 0.00 0.00 +0.052 C ATOM 25 C LIG 1 3.789 -0.786 3.071 0.00 0.00 +0.269 C ATOM 26 O LIG 1 4.995 -1.480 2.702 0.00 0.00 -0.486 OA ATOM 27 C LIG 1 5.739 -0.923 1.697 0.00 0.00 +0.132 A ATOM 28 C LIG 1 5.224 0.003 0.788 0.00 0.00 +0.017 A ATOM 29 C LIG 1 6.048 0.491 -0.227 0.00 0.00 +0.015 A ATOM 30 C LIG 1 7.377 0.060 -0.332 0.00 0.00 +0.047 A ATOM 31 C LIG 1 7.890 -0.869 0.573 0.00 0.00 +0.134 A ATOM 32 C LIG 1 7.058 -1.364 1.581 0.00 0.00 +0.092 A ATOM 33 C LIG 1 3.829 0.415 0.890 0.00 0.00 +0.023 C BRANCH 31 34 ATOM 34 O LIG 1 9.157 -1.377 0.586 0.00 0.00 -0.406 OA BRANCH 34 35 ATOM 35 C LIG 1 10.069 -0.909 -0.390 0.00 0.00 +0.575 C ATOM 36 F LIG 1 11.261 -1.519 -0.202 0.00 0.00 -0.133 F ATOM 37 F LIG 1 9.639 -1.202 -1.635 0.00 0.00 -0.133 F ATOM 38 F LIG 1 10.256 0.423 -0.282 0.00 0.00 -0.133 F ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 22 24 ENDBRANCH 7 20 TORSDOF 5