REMARK Name = LIG000831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.162 0.186 -0.223 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.857 -0.416 -0.911 0.00 0.00 +0.257 C ATOM 3 O LIG 1 -0.814 -0.996 -1.977 0.00 0.00 -0.269 OA ATOM 4 C LIG 1 -2.057 -0.279 -0.095 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -1.683 0.329 1.089 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -2.581 0.568 2.116 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.911 0.173 1.923 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.310 -0.440 0.720 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -3.364 -0.658 -0.291 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -0.250 0.605 1.012 0.00 0.00 +0.255 C ATOM 11 O LIG 1 0.397 1.088 1.920 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 5.643 -0.087 -0.125 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 4.429 -0.018 -0.292 0.00 0.00 +0.219 C ATOM 14 N LIG 1 3.604 -1.051 0.080 0.00 0.00 -0.255 N ATOM 15 H LIG 1 4.054 -1.823 0.553 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 2.227 -1.069 0.075 0.00 0.00 +0.240 C ATOM 17 O LIG 1 1.612 -2.003 0.588 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 1.552 0.099 -0.651 0.00 0.00 +0.171 C ATOM 19 C LIG 1 2.356 1.378 -0.445 0.00 0.00 +0.041 C ATOM 20 C LIG 1 3.772 1.167 -0.962 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 9 21 ATOM 21 N LIG 1 -3.779 -1.240 -1.540 0.00 0.00 +0.057 N ATOM 22 O LIG 1 -4.151 -2.419 -1.509 0.00 0.00 -0.126 OA ATOM 23 O LIG 1 -3.797 -0.490 -2.524 0.00 0.00 -0.126 OA ENDBRANCH 9 21 TORSDOF 2