REMARK Name = BDB054722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 0.927 0.492 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.874 -0.224 0.675 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.716 -0.572 1.722 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.910 0.130 3.020 0.00 0.00 +0.066 C ATOM 5 N LIG 1 2.445 -1.734 1.516 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 2.194 -2.261 0.334 0.00 0.00 +0.109 A ATOM 7 S LIG 1 1.050 -1.376 -0.593 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 2.827 -3.502 -0.162 0.00 0.00 +0.007 A ATOM 9 C LIG 1 3.667 -4.224 0.703 0.00 0.00 +0.011 A ATOM 10 C LIG 1 4.299 -5.403 0.293 0.00 0.00 +0.013 A ATOM 11 C LIG 1 4.106 -5.898 -1.002 0.00 0.00 +0.055 A ATOM 12 C LIG 1 3.278 -5.183 -1.877 0.00 0.00 +0.013 A ATOM 13 C LIG 1 2.644 -4.004 -1.460 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 4.811 -7.155 -1.453 0.00 0.00 +0.417 C ATOM 15 F LIG 1 4.236 -7.733 -2.545 0.00 0.00 -0.166 F ATOM 16 F LIG 1 6.110 -6.926 -1.792 0.00 0.00 -0.166 F ATOM 17 F LIG 1 4.838 -8.121 -0.493 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -1.356 0.962 1.829 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 -2.464 -4.191 1.686 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -2.859 -2.794 1.292 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -4.001 -2.554 0.508 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -4.326 -1.243 0.149 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -3.517 -0.176 0.554 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -2.375 -0.407 1.318 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.059 -1.713 1.697 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -4.726 -3.664 0.161 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.867 -3.464 -0.679 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -6.500 -4.817 -0.958 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -7.485 -4.977 -1.664 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.865 -5.846 -0.344 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -5.107 -5.495 0.174 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.666 2.270 0.409 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 -0.201 3.415 -0.134 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 0.607 4.708 -0.266 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 -0.252 5.842 -0.829 0.00 0.00 +0.035 C BRANCH 35 36 ATOM 36 C LIG 1 0.530 7.126 -0.956 0.00 0.00 -0.047 A ATOM 37 C LIG 1 1.280 7.390 -2.109 0.00 0.00 +0.003 A ATOM 38 C LIG 1 2.018 8.570 -2.218 0.00 0.00 +0.000 A ATOM 39 C LIG 1 2.014 9.494 -1.175 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.274 9.239 -0.022 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.537 8.059 0.090 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14