REMARK Name = BDB000478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.585 -0.129 0.484 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.917 -0.434 0.454 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.823 0.441 0.356 0.00 0.00 +0.124 A ATOM 4 C LIG 1 3.048 1.798 0.128 0.00 0.00 +0.046 A ATOM 5 C LIG 1 4.354 2.296 0.020 0.00 0.00 +0.014 A ATOM 6 C LIG 1 5.464 1.448 0.130 0.00 0.00 +0.008 A ATOM 7 C LIG 1 5.223 0.083 0.348 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 6.859 1.925 0.058 0.00 0.00 +0.109 A ATOM 9 S LIG 1 7.279 3.422 -0.685 0.00 0.00 -0.075 S ATOM 10 C LIG 1 8.929 3.149 -0.325 0.00 0.00 +0.079 A ATOM 11 C LIG 1 9.089 1.944 0.332 0.00 0.00 +0.151 A ATOM 12 N LIG 1 7.889 1.253 0.532 0.00 0.00 -0.235 NA BRANCH 11 13 ATOM 13 C LIG 1 10.390 1.373 0.815 0.00 0.00 +0.435 C ATOM 14 F LIG 1 10.461 1.338 2.170 0.00 0.00 -0.164 F ATOM 15 F LIG 1 10.596 0.106 0.368 0.00 0.00 -0.164 F ATOM 16 F LIG 1 11.456 2.110 0.393 0.00 0.00 -0.164 F ENDBRANCH 11 13 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 3.728 -1.918 0.677 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 4.339 -2.721 -1.665 0.00 0.00 +0.004 C ATOM 19 C LIG 1 3.279 -2.682 -0.573 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.485 0.743 0.746 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -0.722 -0.101 1.139 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -1.163 -1.035 0.012 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -2.265 -1.845 0.426 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.530 -1.328 0.377 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -3.895 -0.084 -0.139 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -5.233 0.286 -0.094 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -5.849 1.548 -0.607 0.00 0.00 +0.036 C ATOM 28 C LIG 1 -7.211 1.526 0.102 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -7.581 0.043 0.334 0.00 0.00 +0.030 C ATOM 30 C LIG 1 -6.207 -0.567 0.435 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -5.862 -1.804 0.944 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -4.516 -2.178 0.912 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 -8.371 -0.574 -0.823 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -9.804 -0.102 -0.844 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -10.312 0.656 -0.034 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -10.502 -0.623 -1.880 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -9.986 -1.237 -2.432 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13