REMARK Name = BDB047920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.749 -1.202 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -0.501 0.591 -0.848 0.00 0.00 +0.128 A ATOM 3 F LIG 1 -1.540 1.436 -0.860 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.748 1.077 -0.471 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.849 0.221 -0.453 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.692 -1.113 -0.830 0.00 0.00 +0.122 A ATOM 7 C LIG 1 0.430 -1.602 -1.181 0.00 0.00 +0.053 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.048 -1.263 -1.581 0.00 0.00 +0.149 C BRANCH 8 10 ATOM 9 C LIG 1 -4.047 -0.664 -0.196 0.00 0.00 +0.409 C ATOM 10 N LIG 1 -2.918 -1.439 -0.423 0.00 0.00 -0.252 N ATOM 11 O LIG 1 -4.825 -0.880 0.729 0.00 0.00 -0.226 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.192 0.362 -1.123 0.00 0.00 -0.411 OA BRANCH 12 16 ATOM 13 C LIG 1 -7.345 3.046 -0.525 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -7.375 2.142 -1.592 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -6.324 1.237 -1.777 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -5.256 1.238 -0.884 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -5.197 2.147 0.168 0.00 0.00 +0.050 A ATOM 18 C LIG 1 -6.252 3.043 0.349 0.00 0.00 +0.049 A BRANCH 13 20 ATOM 19 C LIG 1 -9.436 4.027 -1.093 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -8.306 3.975 -0.230 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 12 16 ENDBRANCH 9 12 BRANCH 10 21 ATOM 21 C LIG 1 -2.713 -2.608 0.434 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 -3.407 -3.872 -0.060 0.00 0.00 +0.322 C ATOM 23 O LIG 1 -3.368 -4.963 0.493 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.083 -3.737 -1.220 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.499 -4.615 -1.353 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 26 ATOM 26 O LIG 1 2.713 -2.023 -0.808 0.00 0.00 -0.486 OA BRANCH 26 27 ATOM 27 C LIG 1 3.885 -1.609 -1.533 0.00 0.00 +0.288 C BRANCH 27 28 ATOM 28 C LIG 1 4.963 -1.022 -0.684 0.00 0.00 +0.120 A ATOM 29 C LIG 1 6.051 -0.272 -1.082 0.00 0.00 +0.129 A ATOM 30 C LIG 1 6.568 0.205 -2.377 0.00 0.00 +0.088 C ATOM 31 O LIG 1 6.759 0.072 0.035 0.00 0.00 -0.440 OA ATOM 32 C LIG 1 6.067 -0.503 1.069 0.00 0.00 +0.228 A ATOM 33 N LIG 1 4.993 -1.168 0.688 0.00 0.00 -0.210 NA BRANCH 32 34 ATOM 34 C LIG 1 6.601 -0.305 2.414 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.943 -0.884 3.512 0.00 0.00 +0.014 A ATOM 36 C LIG 1 6.429 -0.713 4.811 0.00 0.00 +0.021 A ATOM 37 C LIG 1 7.581 0.040 5.024 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 8.183 0.252 6.620 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 8.248 0.624 3.950 0.00 0.00 +0.021 A ATOM 40 C LIG 1 7.760 0.451 2.651 0.00 0.00 +0.014 A ENDBRANCH 32 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 12