REMARK Name = BDB052564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.480 0.592 1.246 0.00 0.00 +0.195 A ATOM 2 N LIG 1 0.545 -0.229 0.994 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 0.229 -1.505 0.731 0.00 0.00 +0.222 A ATOM 4 C LIG 1 -1.055 -1.984 0.726 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -2.024 -1.051 0.994 0.00 0.00 +0.222 A ATOM 6 N LIG 1 -1.771 0.243 1.242 0.00 0.00 -0.187 NA ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -3.327 -1.507 0.963 0.00 0.00 -0.476 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.319 -0.548 1.341 0.00 0.00 +0.231 C BRANCH 8 9 ATOM 9 C LIG 1 -4.767 0.314 0.157 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 -5.237 -0.492 -1.058 0.00 0.00 +0.038 C BRANCH 10 11 ATOM 11 C LIG 1 -6.503 -1.274 -0.808 0.00 0.00 -0.047 A ATOM 12 C LIG 1 -7.744 -0.625 -0.769 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -8.913 -1.347 -0.525 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.853 -2.724 -0.317 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.623 -3.379 -0.352 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.453 -2.658 -0.596 0.00 0.00 +0.003 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 BRANCH 3 17 ATOM 17 O LIG 1 1.229 -2.417 0.457 0.00 0.00 -0.476 OA BRANCH 17 18 ATOM 18 C LIG 1 2.526 -1.835 0.274 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 3.268 -1.729 1.608 0.00 0.00 +0.046 C BRANCH 19 20 ATOM 20 C LIG 1 4.522 -0.857 1.526 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 5.552 -1.356 0.543 0.00 0.00 -0.047 A ATOM 22 C LIG 1 5.803 -0.649 -0.641 0.00 0.00 +0.003 A ATOM 23 C LIG 1 6.748 -1.115 -1.556 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.452 -2.289 -1.295 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.213 -2.997 -0.119 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.268 -2.533 0.797 0.00 0.00 +0.003 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 S LIG 1 -0.088 2.286 1.558 0.00 0.00 -0.071 S BRANCH 27 28 ATOM 28 C LIG 1 -0.243 2.905 -0.158 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 -0.330 4.425 -0.163 0.00 0.00 +0.318 C ATOM 30 O LIG 1 -0.120 5.208 0.749 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 -0.716 4.911 -1.366 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 -0.744 5.881 -1.223 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 0.836 2.393 -1.134 0.00 0.00 +0.026 C BRANCH 33 34 ATOM 34 C LIG 1 2.304 2.404 -0.682 0.00 0.00 +0.001 C BRANCH 34 36 ATOM 35 C LIG 1 4.364 3.735 -0.129 0.00 0.00 +0.004 C ATOM 36 C LIG 1 2.867 3.793 -0.396 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 17