REMARK Name = LIG001690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.099 -2.087 -0.131 0.00 0.00 +0.046 C ATOM 2 C LIG 1 3.101 -0.994 -0.255 0.00 0.00 -0.025 A ATOM 3 C LIG 1 2.128 -0.612 0.723 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.393 0.455 0.199 0.00 0.00 +0.069 A ATOM 5 C LIG 1 0.349 1.072 0.904 0.00 0.00 +0.072 A ATOM 6 C LIG 1 0.064 0.591 2.188 0.00 0.00 +0.026 A ATOM 7 C LIG 1 0.777 -0.474 2.735 0.00 0.00 +0.003 A ATOM 8 N LIG 1 1.916 0.716 -1.048 0.00 0.00 -0.359 N ATOM 9 H LIG 1 1.543 1.420 -1.678 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 1.807 -1.083 2.013 0.00 0.00 +0.010 A ATOM 11 C LIG 1 2.932 -0.153 -1.335 0.00 0.00 +0.087 A ENDROOT BRANCH 5 12 ATOM 12 N LIG 1 -0.411 2.169 0.405 0.00 0.00 -0.214 N ATOM 13 H LIG 1 -0.925 2.728 1.083 0.00 0.00 +0.174 HD BRANCH 12 14 ATOM 14 S LIG 1 -1.251 2.046 -1.051 0.00 0.00 +0.072 S ATOM 15 O LIG 1 -0.303 1.872 -2.133 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -2.188 3.151 -1.061 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.189 0.549 -0.865 0.00 0.00 +0.108 A ATOM 18 C LIG 1 -3.432 0.594 -0.224 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -4.178 -0.577 -0.091 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -3.688 -1.779 -0.603 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.456 -1.816 -1.257 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.704 -0.649 -1.397 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 3