REMARK Name = LIG001339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.212 -0.298 -1.133 0.00 0.00 +0.127 A ATOM 2 N LIG 1 0.349 -0.281 -2.350 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 1.635 0.095 -2.427 0.00 0.00 +0.130 A ATOM 4 C LIG 1 2.280 0.092 -3.777 0.00 0.00 +0.088 C ATOM 5 N LIG 1 2.396 0.440 -1.377 0.00 0.00 -0.217 NA ATOM 6 C LIG 1 1.831 0.418 -0.162 0.00 0.00 +0.130 A ATOM 7 C LIG 1 0.507 0.052 -0.004 0.00 0.00 +0.087 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.077 0.067 -3.438 0.00 0.00 +0.240 C ATOM 9 N LIG 1 -4.007 -0.175 -2.600 0.00 0.00 -0.295 N ATOM 10 C LIG 1 -3.863 0.338 -1.229 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -2.392 0.570 -0.835 0.00 0.00 +0.125 C ATOM 12 N LIG 1 -1.573 -0.660 -0.983 0.00 0.00 -0.312 N ATOM 13 C LIG 1 -2.035 -1.586 -2.049 0.00 0.00 +0.125 C ATOM 14 C LIG 1 -2.837 -0.875 -3.148 0.00 0.00 +0.127 C ATOM 15 O LIG 1 -5.082 -0.205 -4.636 0.00 0.00 -0.271 OA BRANCH 8 17 ATOM 16 C LIG 1 -7.000 0.008 -1.946 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -6.277 0.689 -2.846 0.00 0.00 +0.071 C BRANCH 16 18 ATOM 18 C LIG 1 -8.247 0.613 -1.414 0.00 0.00 +0.186 C ATOM 19 O LIG 1 -8.697 1.664 -1.858 0.00 0.00 -0.287 OA BRANCH 18 23 ATOM 20 C LIG 1 -10.406 -1.416 1.696 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -9.014 -1.506 1.656 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.293 -0.854 0.646 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -8.965 -0.111 -0.333 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -10.359 -0.006 -0.281 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -11.072 -0.662 0.726 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 -10.604 -2.784 3.633 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -11.225 -2.002 2.621 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 18 23 ENDBRANCH 16 18 ENDBRANCH 8 17 ENDBRANCH 1 12 BRANCH 6 28 ATOM 28 N LIG 1 2.571 0.724 1.001 0.00 0.00 -0.279 N ATOM 29 H LIG 1 2.040 1.314 1.629 0.00 0.00 +0.155 HD BRANCH 28 30 ATOM 30 C LIG 1 3.904 0.950 1.082 0.00 0.00 +0.164 A ATOM 31 S LIG 1 5.113 0.185 0.115 0.00 0.00 -0.047 S ATOM 32 C LIG 1 6.345 1.008 0.971 0.00 0.00 +0.095 A ATOM 33 C LIG 1 5.765 1.807 1.933 0.00 0.00 +0.133 A ATOM 34 N LIG 1 4.388 1.748 2.014 0.00 0.00 -0.232 NA BRANCH 32 35 ATOM 35 C LIG 1 7.741 0.809 0.632 0.00 0.00 +0.256 C ATOM 36 N LIG 1 8.610 1.095 1.681 0.00 0.00 -0.280 N ATOM 37 H LIG 1 8.221 0.923 2.598 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 8.116 0.352 -0.445 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 10.022 1.010 1.563 0.00 0.00 +0.055 A ATOM 40 C LIG 1 10.737 1.639 0.521 0.00 0.00 +0.062 A ATOM 41 CL LIG 1 9.999 2.741 -0.596 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 12.127 1.511 0.438 0.00 0.00 +0.022 A ATOM 43 C LIG 1 12.823 0.784 1.398 0.00 0.00 +0.002 A ATOM 44 C LIG 1 12.134 0.200 2.459 0.00 0.00 +0.005 A ATOM 45 C LIG 1 10.737 0.311 2.563 0.00 0.00 -0.028 A ATOM 46 C LIG 1 10.051 -0.363 3.721 0.00 0.00 +0.046 C ENDBRANCH 36 39 ENDBRANCH 32 35 ENDBRANCH 28 30 ENDBRANCH 6 28 TORSDOF 9