REMARK Name = LIG000516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.220 1.602 -0.031 0.00 0.00 +0.048 A ATOM 2 C LIG 1 0.018 1.373 0.661 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -1.099 0.977 -0.057 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.471 0.638 0.422 0.00 0.00 +0.144 C ATOM 5 N LIG 1 -3.183 0.366 -0.820 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -2.341 0.397 -1.923 0.00 0.00 +0.248 C ATOM 7 O LIG 1 -2.606 0.119 -3.076 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.027 0.833 -1.439 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.126 1.084 -2.153 0.00 0.00 +0.015 A ATOM 10 C LIG 1 1.256 1.490 -1.434 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.493 -0.273 -0.873 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -4.444 -1.735 -0.398 0.00 0.00 +0.240 C ATOM 13 O LIG 1 -3.409 -2.362 -0.183 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -5.671 -2.326 -0.196 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -5.628 -3.281 0.136 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -6.823 -1.663 0.142 0.00 0.00 +0.219 C ATOM 17 O LIG 1 -7.745 -2.242 0.708 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -6.894 -0.200 -0.232 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -5.542 0.477 -0.058 0.00 0.00 +0.041 C ENDBRANCH 5 11 BRANCH 1 20 ATOM 20 N LIG 1 2.334 2.047 0.740 0.00 0.00 -0.215 N ATOM 21 H LIG 1 2.198 2.155 1.744 0.00 0.00 +0.174 HD BRANCH 20 22 ATOM 22 S LIG 1 3.913 1.589 0.403 0.00 0.00 +0.089 S ATOM 23 O LIG 1 4.703 2.028 1.533 0.00 0.00 -0.148 OA ATOM 24 O LIG 1 4.271 1.940 -0.951 0.00 0.00 -0.148 OA BRANCH 22 26 ATOM 25 N LIG 1 5.242 -0.815 0.347 0.00 0.00 -0.246 N ATOM 26 C LIG 1 4.035 -0.166 0.464 0.00 0.00 +0.195 A ATOM 27 C LIG 1 3.103 -1.179 0.621 0.00 0.00 +0.070 A ATOM 28 C LIG 1 3.832 -2.376 0.577 0.00 0.00 +0.136 A ATOM 29 N LIG 1 5.136 -2.162 0.415 0.00 0.00 -0.178 NA BRANCH 25 31 ATOM 30 C LIG 1 7.356 -0.204 1.469 0.00 0.00 +0.029 C ATOM 31 C LIG 1 6.569 -0.249 0.170 0.00 0.00 +0.142 C ENDBRANCH 25 31 ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 5