@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447282 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 2.4804 -2.5724 -0.6426 S 1 noname -0.0920 2 O1 1.8794 -1.1213 -0.8876 O.2 1 noname -0.1918 3 O2 2.4864 -3.7293 -1.7335 O.2 1 noname -0.1918 4 N1 4.0583 -2.3873 -0.0736 N.3 1 noname 0.0144 5 C1 1.6654 -3.1923 0.7563 C.2 1 noname 0.0836 6 C2 4.4503 -1.2063 0.6133 C.3 1 noname 0.0298 7 C3 5.0043 -3.4432 -0.1766 C.3 1 noname 0.0298 8 S2 0.8294 -2.1723 1.8813 S.3 1 noname -0.2139 9 C4 1.6514 -4.5382 1.0983 C.2 1 noname 0.0650 10 C5 4.9502 -1.5792 2.0193 C.3 1 noname 0.0173 11 C6 5.5062 -3.8112 1.2293 C.3 1 noname 0.0173 12 C7 0.4614 -3.5862 2.8134 C.2 1 noname 0.0119 13 C8 0.9593 -4.7662 2.2774 C.2 1 noname 0.0252 14 N2 5.9181 -2.6241 1.9093 N.3 1 noname -0.1336 15 N3 0.7933 -5.9751 2.8314 N.3 1 noname -0.1462 16 C9 7.1811 -2.4761 2.3904 C.2 1 noname -0.0326 17 C10 8.2880 -2.5720 1.5275 C.2 1 noname -0.0620 18 C11 7.3990 -2.2181 3.7554 C.2 1 noname -0.0620 19 C12 9.5919 -2.4150 2.0255 C.2 1 noname -0.0463 20 C13 8.7049 -2.0621 4.2484 C.2 1 noname -0.0463 21 C14 9.8288 -2.1579 3.3945 C.2 1 noname -0.0647 22 C15 11.2267 -1.9939 3.9205 C.3 1 noname 0.2819 23 O3 11.1817 -1.7399 5.3315 O.3 1 noname -0.3695 24 C16 12.0657 -3.3028 3.7586 C.3 1 noname 0.4302 25 C17 11.9427 -0.7519 3.2966 C.3 1 noname 0.4302 26 F1 13.2706 -3.2078 4.4136 F 1 noname -0.1670 27 F2 11.4136 -4.3788 4.3146 F 1 noname -0.1670 28 F3 12.3476 -3.6208 2.4527 F 1 noname -0.1670 29 F4 13.1376 -0.4968 3.9267 F 1 noname -0.1670 30 F5 12.2207 -0.8878 1.9587 F 1 noname -0.1670 31 F6 11.1827 0.3851 3.4476 F 1 noname -0.1670 32 H1 5.2563 -0.7213 0.0614 H 1 noname 0.0458 33 H2 3.6133 -0.5143 0.7013 H 1 noname 0.0458 34 H3 4.5543 -4.3212 -0.6385 H 1 noname 0.0458 35 H4 5.8462 -3.1122 -0.7855 H 1 noname 0.0458 36 H5 2.1043 -5.2692 0.5474 H 1 noname 0.0665 37 H6 4.1072 -1.9352 2.6133 H 1 noname 0.0448 38 H7 5.3611 -0.6862 2.4953 H 1 noname 0.0448 39 H8 6.3162 -4.5391 1.1414 H 1 noname 0.0448 40 H9 4.6892 -4.2711 1.7884 H 1 noname 0.0448 41 H10 -0.0756 -3.5502 3.6804 H 1 noname 0.0756 42 H11 0.3003 -6.0661 3.6615 H 1 noname 0.1243 43 H12 1.1632 -6.7621 2.4005 H 1 noname 0.1243 44 H13 8.1450 -2.7540 0.5335 H 1 noname 0.0639 45 H14 6.6060 -2.1450 4.3945 H 1 noname 0.0639 46 H15 10.3708 -2.4920 1.3736 H 1 noname 0.0627 47 H16 8.8309 -1.8770 5.2435 H 1 noname 0.0627 48 H17 12.0637 -1.6208 5.7426 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 1 8 5 9 2 9 6 10 1 10 6 32 1 11 6 33 1 12 7 11 1 13 7 34 1 14 7 35 1 15 8 12 1 16 9 13 1 17 9 36 1 18 10 14 1 19 10 37 1 20 10 38 1 21 11 14 1 22 11 39 1 23 11 40 1 24 12 13 2 25 12 41 1 26 13 15 1 27 14 16 1 28 15 42 1 29 15 43 1 30 16 17 2 31 16 18 1 32 17 19 1 33 17 44 1 34 18 20 2 35 18 45 1 36 19 21 2 37 19 46 1 38 20 21 1 39 20 47 1 40 21 22 1 41 22 23 1 42 22 24 1 43 22 25 1 44 23 48 1 45 24 26 1 46 24 27 1 47 24 28 1 48 25 29 1 49 25 30 1 50 25 31 1 @SUBSTRUCTURE 1 noname 1