REMARK Name = BDB048032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.371 -1.823 -1.796 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.641 -1.284 -2.005 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -2.610 -2.277 -1.910 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.953 -3.470 -1.616 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -2.700 -4.654 -1.462 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -4.089 -4.616 -1.609 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.732 -3.420 -1.908 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.007 -2.233 -2.061 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -0.570 -3.179 -1.552 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 0.983 0.069 -2.240 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 0.881 -1.082 -1.848 0.00 0.00 +0.280 C ATOM 12 N LIG 1 1.975 -1.796 -1.363 0.00 0.00 -0.180 N ATOM 13 H LIG 1 1.884 -2.721 -0.963 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 3.535 -1.234 -1.338 0.00 0.00 +0.075 S ATOM 15 O LIG 1 4.318 -2.314 -0.767 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 3.873 -0.680 -2.630 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 3.464 0.069 -0.137 0.00 0.00 +0.109 A ATOM 18 C LIG 1 3.644 -0.234 1.217 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.607 0.787 2.180 0.00 0.00 -0.016 A ATOM 20 C LIG 1 3.389 2.123 1.767 0.00 0.00 -0.018 A ATOM 21 C LIG 1 3.333 3.138 2.735 0.00 0.00 +0.008 A ATOM 22 C LIG 1 3.505 2.843 4.090 0.00 0.00 +0.001 A ATOM 23 C LIG 1 3.724 1.530 4.494 0.00 0.00 +0.001 A ATOM 24 C LIG 1 3.233 2.408 0.399 0.00 0.00 +0.010 A ATOM 25 C LIG 1 3.776 0.508 3.545 0.00 0.00 +0.008 A ATOM 26 C LIG 1 3.279 1.388 -0.553 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -1.954 0.106 -2.348 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -2.345 0.932 -1.142 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -1.393 1.347 -0.196 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -1.759 2.134 0.912 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -3.102 2.506 1.067 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.056 2.104 0.135 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.680 1.328 -0.963 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 C LIG 1 -0.704 2.583 1.895 0.00 0.00 +0.417 C ATOM 35 F LIG 1 0.220 3.401 1.316 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -0.013 1.540 2.429 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.208 3.284 2.952 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 6