REMARK Name = BDB054386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.192 0.641 -0.526 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.281 0.710 -0.739 0.00 0.00 +0.094 A ATOM 3 N LIG 1 -1.815 1.705 -1.459 0.00 0.00 -0.082 NA ATOM 4 O LIG 1 -3.177 1.467 -1.478 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 -3.462 0.328 -0.783 0.00 0.00 +0.167 A ATOM 6 C LIG 1 -2.282 -0.192 -0.302 0.00 0.00 +0.077 A BRANCH 5 7 ATOM 7 C LIG 1 -4.867 -0.061 -0.711 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -5.865 0.680 -1.360 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -7.210 0.299 -1.286 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -7.593 -0.832 -0.554 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -6.599 -1.581 0.090 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -5.255 -1.197 0.015 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 C LIG 1 -9.042 -1.250 -0.495 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -9.327 -2.057 0.565 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.895 -0.193 -0.398 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.426 -1.940 -1.605 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.615 0.685 1.251 0.00 0.00 -0.119 S BRANCH 17 23 ATOM 18 C LIG 1 5.338 2.683 -0.041 0.00 0.00 +0.047 C ATOM 19 C LIG 1 4.540 1.535 0.504 0.00 0.00 -0.008 A ATOM 20 C LIG 1 5.167 0.361 0.942 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.427 -0.677 1.508 0.00 0.00 +0.047 A ATOM 22 C LIG 1 3.038 -0.573 1.596 0.00 0.00 +0.018 A ATOM 23 C LIG 1 2.388 0.570 1.125 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.142 1.624 0.594 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 6.531 0.255 0.886 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 6.948 -0.455 -0.277 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 7.264 -1.932 -0.050 0.00 0.00 +0.343 C ATOM 28 O LIG 1 7.167 -2.530 1.011 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 7.683 -2.557 -1.182 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 7.733 -1.983 -1.970 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 9