REMARK Name = BDB054323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.666 -3.689 -0.577 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.500 -3.544 0.181 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.380 -4.359 -0.039 0.00 0.00 -0.043 A ATOM 4 C LIG 1 0.448 -5.341 -1.032 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.608 -5.490 -1.792 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.713 -4.664 -1.571 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.665 -2.825 -0.235 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 4.841 -2.747 -1.044 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.635 -1.837 -2.255 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 1.991 0.044 -1.342 0.00 0.00 +0.088 C ATOM 11 C LIG 1 3.427 0.331 -1.497 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.533 -0.404 -1.868 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.653 0.397 -1.827 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.197 1.570 -1.422 0.00 0.00 +0.228 A ATOM 15 O LIG 1 3.846 1.598 -1.204 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 5.928 2.811 -1.181 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.295 2.882 -1.490 0.00 0.00 +0.014 A ATOM 18 C LIG 1 8.022 4.054 -1.262 0.00 0.00 +0.021 A ATOM 19 C LIG 1 7.385 5.167 -0.721 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 8.278 6.610 -0.434 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 6.029 5.120 -0.408 0.00 0.00 +0.021 A ATOM 22 C LIG 1 5.304 3.947 -0.639 0.00 0.00 +0.014 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 -0.874 -4.162 0.775 0.00 0.00 +0.050 C BRANCH 23 24 ATOM 24 C LIG 1 -1.936 -3.433 -0.037 0.00 0.00 +0.111 C ATOM 25 C LIG 1 -3.241 -2.994 0.703 0.00 0.00 +0.202 C ATOM 26 N LIG 1 -2.873 -1.617 0.358 0.00 0.00 -0.257 N ATOM 27 C LIG 1 -1.707 -1.923 -0.261 0.00 0.00 +0.226 C ATOM 28 O LIG 1 -0.858 -1.249 -0.797 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.557 -0.415 0.536 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -4.788 -0.388 1.193 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -5.476 0.820 1.382 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -4.965 2.038 0.908 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -3.734 1.989 0.232 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -3.037 0.787 0.058 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 -5.703 3.375 1.086 0.00 0.00 -0.013 C ATOM 36 C LIG 1 -4.748 4.455 1.642 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -6.240 3.832 -0.286 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -6.903 3.296 2.059 0.00 0.00 +0.015 C ENDBRANCH 32 35 ENDBRANCH 26 29 BRANCH 25 39 ATOM 39 C LIG 1 -3.368 -3.364 2.215 0.00 0.00 +0.327 C ATOM 40 O LIG 1 -3.910 -4.355 2.693 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.790 -2.481 3.065 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -2.955 -2.849 3.959 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 25 39 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 11