REMARK Name = LIG000594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.629 -0.314 0.108 0.00 0.00 -0.282 N ATOM 2 C LIG 1 0.360 -0.871 0.904 0.00 0.00 +0.248 C ATOM 3 O LIG 1 0.233 -1.509 1.930 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.644 -0.547 0.276 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.393 0.257 -0.838 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.437 0.722 -1.619 0.00 0.00 +0.008 A ATOM 7 C LIG 1 3.740 0.358 -1.260 0.00 0.00 +0.030 A ATOM 8 C LIG 1 3.965 -0.461 -0.133 0.00 0.00 +0.122 A ATOM 9 C LIG 1 2.916 -0.922 0.663 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -0.076 0.499 -0.969 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -5.771 1.465 0.736 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -4.681 0.902 0.748 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -3.629 1.411 1.466 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -3.809 2.309 1.895 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -2.299 1.139 1.240 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -1.435 1.951 1.564 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -2.011 -0.212 0.562 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -3.016 -0.423 -0.567 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -4.427 -0.386 -0.000 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 S LIG 1 5.627 -0.875 0.308 0.00 0.00 +0.147 S ATOM 21 F LIG 1 5.604 -1.314 1.837 0.00 0.00 -0.056 F ATOM 22 O LIG 1 6.409 0.343 0.266 0.00 0.00 -0.138 OA ATOM 23 O LIG 1 5.988 -2.060 -0.442 0.00 0.00 -0.138 OA ENDBRANCH 8 20 TORSDOF 2