REMARK Name = LIG000645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.151 0.000 0.878 0.00 0.00 +0.248 C ATOM 2 N LIG 1 -0.676 0.143 -0.209 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -0.254 0.463 -1.083 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.285 -0.211 2.006 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.121 0.204 -0.085 0.00 0.00 +0.160 C ATOM 6 C LIG 1 -2.718 0.789 -1.370 0.00 0.00 +0.240 C ATOM 7 O LIG 1 -2.063 1.419 -2.200 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 -4.067 0.590 -1.548 0.00 0.00 -0.255 N ATOM 9 H LIG 1 -4.449 0.968 -2.404 0.00 0.00 +0.158 HD ATOM 10 C LIG 1 -4.825 -0.388 -0.957 0.00 0.00 +0.219 C ATOM 11 O LIG 1 -5.932 -0.681 -1.400 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -4.242 -1.047 0.270 0.00 0.00 +0.098 C ATOM 13 C LIG 1 -2.731 -1.173 0.163 0.00 0.00 +0.041 C ENDBRANCH 2 5 BRANCH 1 17 ATOM 14 C LIG 1 4.439 0.247 0.363 0.00 0.00 +0.028 A ATOM 15 C LIG 1 3.603 0.536 -0.719 0.00 0.00 +0.069 A ATOM 16 C LIG 1 2.210 0.454 -0.588 0.00 0.00 +0.131 A ATOM 17 C LIG 1 1.625 0.115 0.640 0.00 0.00 +0.078 A ATOM 18 C LIG 1 2.469 -0.112 1.737 0.00 0.00 +0.018 A ATOM 19 C LIG 1 3.859 -0.025 1.603 0.00 0.00 +0.024 A BRANCH 14 20 ATOM 20 N LIG 1 5.820 0.447 0.262 0.00 0.00 -0.358 N ATOM 21 H LIG 1 6.362 -0.047 0.965 0.00 0.00 +0.142 HD ATOM 22 H LIG 1 6.196 0.318 -0.672 0.00 0.00 +0.142 HD ENDBRANCH 14 20 BRANCH 16 23 ATOM 23 O LIG 1 1.432 0.727 -1.684 0.00 0.00 -0.506 OA ATOM 24 H LIG 1 1.998 1.043 -2.410 0.00 0.00 +0.292 HD ENDBRANCH 16 23 ENDBRANCH 1 17 TORSDOF 4