REMARK Name = BDB052560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 0.515 -0.278 0.00 0.00 +0.195 A ATOM 2 N LIG 1 0.185 1.438 -0.957 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 0.693 1.791 -2.148 0.00 0.00 +0.222 A ATOM 4 C LIG 1 1.847 1.269 -2.671 0.00 0.00 +0.134 A ATOM 5 C LIG 1 2.466 0.330 -1.888 0.00 0.00 +0.222 A ATOM 6 N LIG 1 1.999 -0.074 -0.696 0.00 0.00 -0.187 NA ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 3.615 -0.239 -2.403 0.00 0.00 -0.476 OA BRANCH 7 8 ATOM 8 C LIG 1 4.305 -1.105 -1.493 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.733 -2.524 -1.541 0.00 0.00 +0.076 C BRANCH 9 10 ATOM 10 C LIG 1 4.343 -3.419 -0.492 0.00 0.00 -0.044 A ATOM 11 C LIG 1 5.338 -4.343 -0.830 0.00 0.00 +0.004 A ATOM 12 C LIG 1 5.904 -5.162 0.151 0.00 0.00 +0.012 A ATOM 13 C LIG 1 5.481 -5.074 1.486 0.00 0.00 +0.055 A ATOM 14 C LIG 1 4.492 -4.138 1.822 0.00 0.00 +0.012 A ATOM 15 C LIG 1 3.927 -3.321 0.842 0.00 0.00 +0.004 A BRANCH 13 16 ATOM 16 C LIG 1 6.107 -5.943 2.548 0.00 0.00 +0.417 C ATOM 17 F LIG 1 6.526 -7.150 2.074 0.00 0.00 -0.166 F ATOM 18 F LIG 1 5.260 -6.224 3.578 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.202 -5.364 3.113 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 0.049 2.743 -2.914 0.00 0.00 -0.476 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.231 3.144 -2.409 0.00 0.00 +0.235 C BRANCH 21 22 ATOM 22 C LIG 1 -1.093 4.274 -1.386 0.00 0.00 +0.076 C BRANCH 22 23 ATOM 23 C LIG 1 -2.420 4.644 -0.777 0.00 0.00 -0.044 A ATOM 24 C LIG 1 -2.911 3.927 0.322 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -4.149 4.250 0.882 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -4.924 5.289 0.346 0.00 0.00 +0.055 A ATOM 27 C LIG 1 -4.427 6.006 -0.752 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.189 5.684 -1.312 0.00 0.00 +0.004 A BRANCH 26 29 ATOM 29 C LIG 1 -6.251 5.653 0.964 0.00 0.00 +0.417 C ATOM 30 F LIG 1 -7.137 6.166 0.065 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -6.128 6.591 1.943 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -6.883 4.592 1.541 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 1 33 ATOM 33 S LIG 1 0.215 0.002 1.280 0.00 0.00 -0.071 S BRANCH 33 34 ATOM 34 C LIG 1 -0.279 -1.693 0.798 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 C LIG 1 -0.442 -2.549 2.046 0.00 0.00 +0.318 C ATOM 36 O LIG 1 -1.440 -3.152 2.408 0.00 0.00 -0.250 OA BRANCH 35 37 ATOM 37 O LIG 1 0.697 -2.669 2.764 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 0.438 -3.234 3.523 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 -1.504 -1.766 -0.139 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -2.682 -0.805 0.086 0.00 0.00 +0.001 C BRANCH 40 42 ATOM 41 C LIG 1 -4.602 -0.050 1.528 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -3.400 -0.977 1.423 0.00 0.00 -0.003 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 17