@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447291 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.7982 -8.8640 -0.7216 S 1 noname -0.1054 2 O1 2.3101 -7.4409 -1.2375 O.2 1 noname -0.1949 3 O2 2.7791 -10.1760 -1.6206 O.2 1 noname -0.1949 4 N1 4.3652 -8.6550 -0.1295 N.3 1 noname 0.0117 5 C1 1.9200 -9.2260 0.7294 C.2 1 noname 0.0436 6 C2 4.7541 -7.4239 0.4635 C.3 1 noname 0.0297 7 C3 5.2992 -9.7260 -0.1154 C.3 1 noname 0.0297 8 C4 1.2740 -8.2219 1.4645 C.2 1 noname 0.0810 9 C5 1.8570 -10.5330 1.2325 C.2 1 noname 0.0810 10 C6 5.2171 -7.6778 1.9086 C.3 1 noname 0.0173 11 C7 5.7592 -9.9770 1.3296 C.3 1 noname 0.0173 12 N2 0.6179 -8.5309 2.6086 N.2 1 noname -0.2128 13 N3 1.1869 -10.7890 2.3816 N.2 1 noname -0.2128 14 N4 6.1742 -8.7388 1.9097 N.3 1 noname -0.1336 15 C8 0.5678 -9.8019 3.0707 C.2 1 noname 0.1086 16 C9 7.4312 -8.5618 2.3947 C.2 1 noname -0.0326 17 N5 -0.0881 -10.0808 4.2008 N.3 1 noname -0.0762 18 C10 8.5502 -8.7437 1.5617 C.2 1 noname -0.0620 19 C11 7.6311 -8.1877 3.7359 C.2 1 noname -0.0620 20 C12 9.8482 -8.5567 2.0648 C.2 1 noname -0.0463 21 C13 8.9312 -8.0036 4.2349 C.2 1 noname -0.0463 22 C14 10.0671 -8.1846 3.4109 C.2 1 noname -0.0647 23 C15 11.4592 -7.9906 3.9440 C.3 1 noname 0.2819 24 O3 11.3941 -7.6165 5.3281 O.3 1 noname -0.3695 25 C16 12.2852 -9.3166 3.9090 C.3 1 noname 0.4302 26 C17 12.1982 -6.8124 3.2290 C.3 1 noname 0.4302 27 F1 13.4812 -9.1775 4.5721 F 1 noname -0.1670 28 F2 11.6121 -10.3346 4.5451 F 1 noname -0.1670 29 F3 12.5821 -9.7485 2.6400 F 1 noname -0.1670 30 F4 13.3832 -6.5134 3.8561 F 1 noname -0.1670 31 F5 12.4981 -7.0674 1.9130 F 1 noname -0.1670 32 F6 11.4451 -5.6613 3.2661 F 1 noname -0.1670 33 H1 5.5781 -6.9948 -0.1084 H 1 noname 0.0458 34 H2 3.9230 -6.7198 0.4705 H 1 noname 0.0458 35 H3 6.1612 -9.4569 -0.7264 H 1 noname 0.0458 36 H4 4.8531 -10.6370 -0.5134 H 1 noname 0.0458 37 H5 1.3009 -7.2538 1.1415 H 1 noname 0.0858 38 H6 2.3200 -11.2930 0.7345 H 1 noname 0.0858 39 H7 4.3581 -7.9728 2.5127 H 1 noname 0.0448 40 H8 5.6291 -6.7517 2.3147 H 1 noname 0.0448 41 H9 6.5592 -10.7210 1.3276 H 1 noname 0.0448 42 H10 4.9211 -10.3739 1.9057 H 1 noname 0.0448 43 H11 -0.1232 -10.9928 4.5269 H 1 noname 0.1273 44 H12 -0.5292 -9.3698 4.6909 H 1 noname 0.1273 45 H13 8.4212 -9.0107 0.5847 H 1 noname 0.0639 46 H14 6.8291 -8.0506 4.3519 H 1 noname 0.0639 47 H15 10.6362 -8.6957 1.4338 H 1 noname 0.0627 48 H16 9.0441 -7.7355 5.2120 H 1 noname 0.0627 49 H17 12.2711 -7.4754 5.7432 H 1 noname 0.2120 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 37 1 17 9 13 2 18 9 38 1 19 10 14 1 20 10 39 1 21 10 40 1 22 11 14 1 23 11 41 1 24 11 42 1 25 12 15 2 26 13 15 1 27 14 16 1 28 15 17 1 29 16 18 2 30 16 19 1 31 17 43 1 32 17 44 1 33 18 20 1 34 18 45 1 35 19 21 2 36 19 46 1 37 20 22 2 38 20 47 1 39 21 22 1 40 21 48 1 41 22 23 1 42 23 24 1 43 23 25 1 44 23 26 1 45 24 49 1 46 25 27 1 47 25 28 1 48 25 29 1 49 26 30 1 50 26 31 1 51 26 32 1 @SUBSTRUCTURE 1 noname 1