REMARK Name = LIG000881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.238 -0.922 -4.903 0.00 0.00 +0.236 A ATOM 2 N LIG 1 0.751 -0.883 -3.664 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -0.219 -1.760 -3.362 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.693 -2.644 -4.305 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -0.086 -2.618 -5.542 0.00 0.00 +0.118 A ATOM 6 N LIG 1 0.912 -1.780 -5.864 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.290 -0.069 -5.229 0.00 0.00 -0.184 N ATOM 8 H LIG 1 2.676 -0.273 -6.143 0.00 0.00 +0.177 HD BRANCH 7 9 ATOM 9 S LIG 1 1.955 1.559 -5.048 0.00 0.00 +0.075 S ATOM 10 O LIG 1 0.587 1.821 -5.459 0.00 0.00 -0.150 OA ATOM 11 O LIG 1 3.055 2.272 -5.673 0.00 0.00 -0.150 OA BRANCH 9 15 ATOM 12 C LIG 1 2.335 2.247 -0.557 0.00 0.00 +0.121 A ATOM 13 C LIG 1 1.105 2.414 -1.183 0.00 0.00 +0.047 A ATOM 14 C LIG 1 0.979 2.209 -2.556 0.00 0.00 +0.032 A ATOM 15 C LIG 1 2.099 1.840 -3.300 0.00 0.00 +0.109 A ATOM 16 C LIG 1 3.343 1.712 -2.690 0.00 0.00 +0.032 A ATOM 17 C LIG 1 3.459 1.929 -1.314 0.00 0.00 +0.047 A BRANCH 12 18 ATOM 18 O LIG 1 2.374 2.512 0.778 0.00 0.00 -0.487 OA BRANCH 18 20 ATOM 19 C LIG 1 4.324 1.704 2.017 0.00 0.00 +0.055 C ATOM 20 C LIG 1 2.833 1.484 1.692 0.00 0.00 +0.102 C ATOM 21 C LIG 1 2.562 0.031 1.258 0.00 0.00 +0.055 C ATOM 22 C LIG 1 2.027 1.745 2.982 0.00 0.00 +0.055 C ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 9 15 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 N LIG 1 -0.707 -1.664 -2.062 0.00 0.00 -0.299 N ATOM 24 H LIG 1 -0.289 -0.845 -1.610 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.410 -2.497 -1.185 0.00 0.00 +0.045 A ATOM 26 C LIG 1 -1.968 -1.976 -0.022 0.00 0.00 +0.071 A ATOM 27 C LIG 1 -1.871 -0.632 0.547 0.00 0.00 +0.256 C ATOM 28 N LIG 1 -2.624 -0.621 1.693 0.00 0.00 -0.222 N ATOM 29 C LIG 1 -3.140 -1.858 1.957 0.00 0.00 +0.255 C ATOM 30 O LIG 1 -3.789 -2.233 2.916 0.00 0.00 -0.270 OA ATOM 31 O LIG 1 -1.206 0.267 0.067 0.00 0.00 -0.269 OA ATOM 32 C LIG 1 -2.739 -2.727 0.851 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -3.005 -4.061 0.631 0.00 0.00 +0.014 A ATOM 34 C LIG 1 -2.453 -4.629 -0.516 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -1.671 -3.857 -1.409 0.00 0.00 +0.024 A BRANCH 28 36 ATOM 36 C LIG 1 -2.587 0.489 2.635 0.00 0.00 +0.171 C ATOM 37 C LIG 1 -1.531 0.188 3.708 0.00 0.00 +0.240 C ATOM 38 O LIG 1 -0.628 -0.637 3.572 0.00 0.00 -0.273 OA ATOM 39 N LIG 1 -1.612 0.944 4.852 0.00 0.00 -0.255 N ATOM 40 H LIG 1 -0.915 0.748 5.555 0.00 0.00 +0.158 HD ATOM 41 C LIG 1 -2.654 1.744 5.252 0.00 0.00 +0.219 C ATOM 42 O LIG 1 -2.665 2.252 6.366 0.00 0.00 -0.275 OA ATOM 43 C LIG 1 -3.738 2.003 4.231 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -3.922 0.814 3.300 0.00 0.00 +0.041 C ENDBRANCH 28 36 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 8