REMARK Name = BDB047530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.880 -1.772 -0.669 0.00 0.00 +0.086 A ATOM 2 C LIG 1 2.843 -1.979 0.694 0.00 0.00 +0.126 A ATOM 3 C LIG 1 1.974 -2.737 1.610 0.00 0.00 +0.088 C ATOM 4 O LIG 1 3.871 -1.274 1.253 0.00 0.00 -0.440 OA ATOM 5 C LIG 1 4.486 -0.668 0.190 0.00 0.00 +0.228 A ATOM 6 N LIG 1 3.932 -0.937 -0.977 0.00 0.00 -0.214 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.643 0.174 0.486 0.00 0.00 +0.038 A ATOM 8 C LIG 1 6.315 0.819 -0.564 0.00 0.00 +0.025 A ATOM 9 C LIG 1 7.425 1.645 -0.325 0.00 0.00 +0.056 A ATOM 10 C LIG 1 7.875 1.809 0.994 0.00 0.00 +0.024 A ATOM 11 C LIG 1 7.228 1.170 2.064 0.00 0.00 +0.056 A ATOM 12 C LIG 1 6.109 0.363 1.796 0.00 0.00 +0.025 A BRANCH 9 13 ATOM 13 C LIG 1 8.140 2.313 -1.476 0.00 0.00 +0.417 C ATOM 14 F LIG 1 7.304 2.670 -2.490 0.00 0.00 -0.166 F ATOM 15 F LIG 1 9.086 1.508 -2.031 0.00 0.00 -0.166 F ATOM 16 F LIG 1 8.787 3.454 -1.109 0.00 0.00 -0.166 F ENDBRANCH 9 13 BRANCH 11 17 ATOM 17 C LIG 1 7.709 1.376 3.481 0.00 0.00 +0.417 C ATOM 18 F LIG 1 7.316 0.390 4.333 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.250 2.541 4.016 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.067 1.430 3.573 0.00 0.00 -0.166 F ENDBRANCH 11 17 ENDBRANCH 5 7 BRANCH 1 21 ATOM 21 C LIG 1 1.985 -2.296 -1.736 0.00 0.00 +0.100 C BRANCH 21 22 ATOM 22 C LIG 1 0.681 -1.508 -1.842 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 O LIG 1 -0.178 -1.895 -0.764 0.00 0.00 -0.492 OA BRANCH 23 28 ATOM 24 C LIG 1 -5.233 0.429 0.223 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -3.888 -0.080 -0.252 0.00 0.00 -0.040 A ATOM 26 C LIG 1 -3.396 -1.055 0.625 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -2.154 -1.641 0.435 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -1.383 -1.255 -0.664 0.00 0.00 +0.121 A ATOM 29 C LIG 1 -1.872 -0.281 -1.546 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -4.351 -1.305 1.747 0.00 0.00 +0.036 C ATOM 31 C LIG 1 -3.123 0.317 -1.338 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -5.644 -0.748 1.144 0.00 0.00 +0.013 C BRANCH 24 33 ATOM 33 C LIG 1 -6.269 0.750 -0.877 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 34 C LIG 1 -8.747 1.044 -1.448 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -7.716 0.814 -0.348 0.00 0.00 +0.012 C ENDBRANCH 33 35 BRANCH 33 36 ATOM 36 C LIG 1 -5.933 2.095 -1.485 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -5.763 3.146 -0.890 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.863 2.057 -2.830 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -5.683 2.987 -3.085 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 24 33 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 11