REMARK Name = LIG001986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.348 1.244 -0.845 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.723 2.359 -1.687 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.446 1.856 -2.358 0.00 0.00 +0.108 C ATOM 4 N LIG 1 0.405 1.071 -1.469 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.521 0.464 -2.032 0.00 0.00 +0.216 C ATOM 6 O LIG 1 1.760 0.550 -3.238 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 0.093 1.124 -0.044 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.363 0.741 0.232 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -3.690 1.681 -0.247 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -4.238 0.605 0.532 0.00 0.00 -0.489 OA BRANCH 10 14 ATOM 11 C LIG 1 -8.239 -0.304 -0.420 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -7.915 0.831 0.355 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -6.587 1.152 0.680 0.00 0.00 +0.095 A ATOM 14 C LIG 1 -5.547 0.344 0.210 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -5.850 -0.799 -0.537 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 -4.607 -1.861 -1.099 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 -7.177 -1.113 -0.857 0.00 0.00 +0.028 A BRANCH 11 18 ATOM 18 C LIG 1 -9.722 -0.613 -0.746 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -9.933 -1.962 -1.482 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -10.190 0.487 -1.735 0.00 0.00 +0.021 C BRANCH 18 24 ATOM 21 C LIG 1 -12.051 -0.880 2.962 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -10.904 -1.647 2.773 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -10.170 -1.555 1.587 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -10.562 -0.684 0.552 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -11.722 0.080 0.756 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -12.457 -0.016 1.947 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -13.864 -0.320 4.391 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -12.673 -1.064 4.165 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 18 24 ENDBRANCH 11 18 BRANCH 13 29 ATOM 29 C LIG 1 -6.333 2.302 1.496 0.00 0.00 +0.103 C ATOM 30 N LIG 1 -6.138 3.254 2.132 0.00 0.00 -0.191 NA ENDBRANCH 13 29 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 31 ATOM 31 C LIG 1 2.435 -0.320 -1.098 0.00 0.00 +0.096 C BRANCH 31 32 ATOM 32 C LIG 1 3.576 -1.028 -1.835 0.00 0.00 +0.011 C BRANCH 32 33 ATOM 33 C LIG 1 4.701 -0.069 -2.249 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 5.675 -0.703 -3.247 0.00 0.00 +0.101 C BRANCH 34 35 ATOM 35 N LIG 1 6.384 -1.847 -2.683 0.00 0.00 -0.342 N ATOM 36 H LIG 1 5.779 -2.645 -2.486 0.00 0.00 +0.146 HD BRANCH 35 37 ATOM 37 C LIG 1 7.404 -1.713 -1.739 0.00 0.00 +0.064 A ATOM 38 C LIG 1 7.723 -2.834 -0.917 0.00 0.00 +0.145 A ATOM 39 F LIG 1 6.970 -3.942 -1.017 0.00 0.00 -0.204 F ATOM 40 C LIG 1 8.774 -2.833 -0.001 0.00 0.00 +0.054 A ATOM 41 C LIG 1 9.527 -1.684 0.062 0.00 0.00 +0.052 A ATOM 42 C LIG 1 10.686 -1.355 0.887 0.00 0.00 +0.255 C ATOM 43 N LIG 1 11.088 -0.101 0.516 0.00 0.00 -0.222 N ATOM 44 C LIG 1 10.247 0.439 -0.420 0.00 0.00 +0.255 C ATOM 45 O LIG 1 10.274 1.545 -0.924 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 11.146 -2.090 1.738 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 9.255 -0.587 -0.734 0.00 0.00 +0.051 A ATOM 48 C LIG 1 8.212 -0.572 -1.644 0.00 0.00 +0.039 A BRANCH 43 49 ATOM 49 C LIG 1 12.120 0.678 1.184 0.00 0.00 +0.171 C ATOM 50 C LIG 1 11.585 1.178 2.529 0.00 0.00 +0.240 C ATOM 51 O LIG 1 10.388 1.289 2.792 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 12.539 1.572 3.439 0.00 0.00 -0.255 N ATOM 53 H LIG 1 12.190 1.925 4.320 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 13.902 1.429 3.348 0.00 0.00 +0.219 C ATOM 55 O LIG 1 14.637 1.790 4.261 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 14.440 0.869 2.051 0.00 0.00 +0.098 C ATOM 57 C LIG 1 13.437 -0.065 1.390 0.00 0.00 +0.041 C ENDBRANCH 43 49 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 14