REMARK Name = LIG001845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.412 -0.790 -3.234 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -3.810 -1.987 -2.887 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.429 -2.237 -3.302 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -1.515 -2.400 -2.082 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -2.027 -3.379 -1.107 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -1.243 -3.973 -0.121 0.00 0.00 +0.247 C ATOM 7 O LIG 1 -1.591 -4.965 0.515 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -3.342 -3.963 -1.395 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -4.353 -2.908 -1.874 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -3.847 0.114 -3.849 0.00 0.00 -0.271 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.080 -3.383 0.184 0.00 0.00 +0.037 A ATOM 12 C LIG 1 0.196 -2.055 0.598 0.00 0.00 +0.015 A ATOM 13 C LIG 1 1.459 -1.523 0.875 0.00 0.00 +0.024 A ATOM 14 C LIG 1 2.612 -2.314 0.759 0.00 0.00 +0.033 A ATOM 15 C LIG 1 2.479 -3.654 0.380 0.00 0.00 +0.024 A ATOM 16 C LIG 1 1.216 -4.192 0.102 0.00 0.00 +0.015 A BRANCH 14 17 ATOM 17 N LIG 1 3.845 -1.690 1.034 0.00 0.00 -0.285 N ATOM 18 H LIG 1 3.794 -0.724 1.329 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 5.112 -2.250 0.968 0.00 0.00 +0.217 C ATOM 20 O LIG 1 5.383 -3.411 0.676 0.00 0.00 -0.275 OA BRANCH 19 21 ATOM 21 C LIG 1 6.184 -1.222 1.308 0.00 0.00 +0.096 C BRANCH 21 22 ATOM 22 C LIG 1 7.597 -1.780 1.201 0.00 0.00 +0.009 C BRANCH 22 23 ATOM 23 C LIG 1 8.692 -0.860 1.755 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 8.863 0.476 1.012 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 8.026 1.605 1.621 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 8.259 2.946 0.918 0.00 0.00 +0.098 C BRANCH 26 27 ATOM 27 C LIG 1 7.304 4.006 1.435 0.00 0.00 +0.235 C ATOM 28 N LIG 1 7.640 5.286 1.067 0.00 0.00 -0.197 N ATOM 29 H LIG 1 8.203 5.484 0.248 0.00 0.00 +0.182 HD ATOM 30 O LIG 1 6.300 3.765 2.104 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 O LIG 1 6.681 6.268 1.421 0.00 0.00 -0.295 OA ATOM 32 H LIG 1 5.975 5.728 1.843 0.00 0.00 +0.241 HD ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 34 ATOM 33 C LIG 1 -6.204 0.536 -2.273 0.00 0.00 +0.056 C ATOM 34 C LIG 1 -5.817 -0.629 -2.809 0.00 0.00 +0.071 C BRANCH 33 35 ATOM 35 C LIG 1 -7.620 0.676 -1.858 0.00 0.00 +0.186 C ATOM 36 O LIG 1 -8.490 -0.078 -2.282 0.00 0.00 -0.287 OA BRANCH 35 40 ATOM 37 C LIG 1 -8.769 3.675 0.999 0.00 0.00 +0.120 A ATOM 38 C LIG 1 -9.664 3.220 0.026 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -9.271 2.263 -0.915 0.00 0.00 +0.015 A ATOM 40 C LIG 1 -7.969 1.753 -0.893 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -7.069 2.207 0.077 0.00 0.00 +0.015 A ATOM 42 C LIG 1 -7.470 3.167 1.019 0.00 0.00 +0.046 A BRANCH 37 44 ATOM 43 C LIG 1 -8.430 5.085 2.888 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -9.291 4.592 1.871 0.00 0.00 -0.495 OA ENDBRANCH 37 44 ENDBRANCH 35 40 ENDBRANCH 33 35 ENDBRANCH 1 34 TORSDOF 14