REMARK Name = BDB023580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.881 0.606 -0.207 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.912 0.965 -1.164 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.693 0.304 -1.164 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.416 0.450 -2.103 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.367 -0.485 -1.748 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.020 -1.229 -0.529 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.434 1.238 -3.030 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.364 -0.689 -0.251 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.310 -1.058 0.682 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.060 -2.037 1.559 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.551 -0.412 0.718 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.058 -2.739 -0.843 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.057 -3.343 -1.632 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.101 -4.707 -1.938 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.156 -5.487 -1.478 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.212 -7.164 -1.857 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.173 -4.913 -0.720 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.126 -3.551 -0.410 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.394 0.424 0.254 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.230 1.328 -0.171 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 4.080 2.578 0.708 0.00 0.00 +0.025 C ATOM 22 C LIG 1 3.878 2.450 2.249 0.00 0.00 +0.007 C ATOM 23 C LIG 1 4.632 3.789 2.383 0.00 0.00 +0.001 C ATOM 24 C LIG 1 5.327 3.451 1.048 0.00 0.00 +0.007 C ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 O LIG 1 4.533 1.762 -1.503 0.00 0.00 -0.384 OA ATOM 26 H LIG 1 5.357 2.276 -1.473 0.00 0.00 +0.211 HD ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 27 ATOM 27 O LIG 1 -2.003 -0.859 0.438 0.00 0.00 -0.345 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.692 -1.031 1.813 0.00 0.00 +0.191 C BRANCH 28 29 ATOM 29 C LIG 1 -2.934 -0.709 2.638 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 -2.707 -0.944 4.022 0.00 0.00 -0.393 OA ATOM 31 H LIG 1 -2.553 -1.898 4.139 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 32 ATOM 32 C LIG 1 -2.699 -0.466 -2.325 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -3.684 0.487 -1.665 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -3.213 1.531 -0.933 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -4.115 2.383 -0.392 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -5.483 2.260 -0.553 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -5.958 1.195 -1.315 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -5.050 0.299 -1.879 0.00 0.00 +0.026 A BRANCH 36 39 ATOM 39 C LIG 1 -6.373 3.206 0.041 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -7.098 3.973 0.523 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11