REMARK Name = LIG001829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.562 -0.344 0.274 0.00 0.00 +0.128 A ATOM 2 C LIG 1 -2.193 0.500 -0.808 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.204 1.136 -1.562 0.00 0.00 -0.014 A ATOM 4 C LIG 1 -2.852 1.971 -2.632 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.511 2.188 -2.968 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -0.481 1.574 -2.246 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -4.551 0.927 -1.235 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -4.902 0.097 -0.174 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -0.846 0.737 -1.174 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -3.914 -0.536 0.578 0.00 0.00 +0.046 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.955 1.763 -2.544 0.00 0.00 +0.109 A ATOM 12 S LIG 1 1.505 2.726 -3.867 0.00 0.00 -0.075 S ATOM 13 C LIG 1 3.129 2.397 -3.447 0.00 0.00 +0.071 A ATOM 14 C LIG 1 3.174 1.579 -2.338 0.00 0.00 +0.058 A ATOM 15 N LIG 1 1.930 1.223 -1.834 0.00 0.00 -0.243 NA BRANCH 14 16 ATOM 16 C LIG 1 4.397 1.063 -1.652 0.00 0.00 +0.151 C BRANCH 16 17 ATOM 17 C LIG 1 4.687 1.787 -0.349 0.00 0.00 +0.219 C ATOM 18 N LIG 1 3.601 1.980 0.474 0.00 0.00 -0.305 N ATOM 19 H LIG 1 2.731 1.519 0.211 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.827 2.123 -0.033 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 3.749 2.456 1.836 0.00 0.00 +0.224 C BRANCH 21 22 ATOM 22 C LIG 1 3.956 1.295 2.795 0.00 0.00 +0.322 C ATOM 23 O LIG 1 3.742 0.111 2.580 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 4.372 1.699 4.014 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 4.468 0.863 4.516 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 6 11 BRANCH 1 26 ATOM 26 O LIG 1 -1.522 -0.925 0.958 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.798 -1.809 2.043 0.00 0.00 +0.257 C BRANCH 27 28 ATOM 28 C LIG 1 -2.053 -3.232 1.554 0.00 0.00 +0.200 C BRANCH 28 30 ATOM 29 C LIG 1 -2.550 -5.419 2.273 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -2.342 -4.071 2.672 0.00 0.00 -0.380 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 10