@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448098 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 20.1470 -20.0572 0.7970 S 1 noname -0.0820 2 O1 20.5660 -18.5253 0.8580 O.2 1 noname -0.1923 3 O2 21.1619 -21.2002 0.3560 O.2 1 noname -0.1923 4 N1 18.9130 -20.0412 -0.3529 N.3 1 noname 0.0979 5 C1 19.5270 -20.4332 2.3780 C.2 1 noname 0.0614 6 C2 18.2430 -21.1371 -0.7808 C.2 1 noname 0.0445 7 C3 18.3789 -19.7862 2.8740 C.2 1 noname 0.1045 8 C4 20.1679 -21.4101 3.1650 C.2 1 noname 0.0438 9 C5 17.4739 -21.0621 -1.9548 C.2 1 noname 0.0730 10 C6 18.2619 -22.3560 -0.0798 C.2 1 noname 0.0070 11 F1 17.7739 -18.8811 2.1601 F 1 noname -0.1491 12 C7 17.8719 -20.1211 4.1431 C.2 1 noname 0.0636 13 C8 19.6619 -21.7461 4.4320 C.2 1 noname 0.0109 14 O3 17.4229 -19.8891 -2.6487 O.3 1 noname -0.2392 15 N2 16.7919 -22.1580 -2.3757 N.2 1 noname -0.2194 16 C9 17.5329 -23.4830 -0.5147 C.2 1 noname -0.0090 17 C10 18.5118 -21.1030 4.9221 C.2 1 noname 0.0640 18 C11 16.6229 -19.7950 -3.8286 C.3 1 noname 0.0441 19 C12 16.7988 -23.3400 -1.7116 C.2 1 noname 0.0133 20 C13 17.5348 -24.6769 0.2582 C.2 1 noname 0.0239 21 F2 18.0408 -21.4170 6.0951 F 1 noname -0.1601 22 N3 17.8958 -24.5978 1.5692 N.2 1 noname -0.2318 23 C14 17.1718 -25.9458 -0.2466 C.2 1 noname -0.0016 24 C15 17.9267 -25.6548 2.4153 C.2 1 noname -0.0004 25 C16 17.1988 -27.0697 0.5963 C.2 1 noname 0.0042 26 C17 17.5766 -26.9357 1.9413 C.2 1 noname 0.0149 27 C18 18.2906 -25.5068 3.7613 C.2 1 noname 0.0067 28 N4 17.6166 -27.9926 2.7874 N.2 1 noname -0.2467 29 C19 18.3096 -26.6147 4.6393 C.2 1 noname -0.0041 30 C20 17.9695 -27.8786 4.0924 C.2 1 noname 0.0388 31 C21 18.6475 -26.4246 6.0094 C.2 1 noname -0.0381 32 N5 18.0005 -29.0175 4.8024 N.3 1 noname -0.1149 33 C22 17.8725 -27.0086 7.0394 C.2 1 noname -0.0424 34 C23 19.7515 -25.6196 6.3784 C.2 1 noname -0.0424 35 C24 18.1954 -26.8026 8.3914 C.2 1 noname -0.0559 36 C25 20.0754 -25.4126 7.7294 C.2 1 noname -0.0559 37 C26 19.2984 -26.0056 8.7364 C.2 1 noname -0.0561 38 H1 18.7109 -19.1942 -0.7788 H 1 noname 0.1507 39 H2 20.9988 -21.8831 2.8111 H 1 noname 0.0641 40 H3 18.8179 -22.4260 0.7711 H 1 noname 0.0648 41 H4 17.0368 -19.6531 4.4991 H 1 noname 0.0684 42 H5 20.1298 -22.4600 4.9920 H 1 noname 0.0653 43 H6 15.5778 -20.0020 -3.5936 H 1 noname 0.0535 44 H7 16.9748 -20.5030 -4.5806 H 1 noname 0.0535 45 H8 16.7018 -18.7840 -4.2306 H 1 noname 0.0535 46 H9 16.2448 -24.1109 -2.0846 H 1 noname 0.0847 47 H10 16.8988 -26.0668 -1.2225 H 1 noname 0.0646 48 H11 16.9417 -27.9867 0.2294 H 1 noname 0.0646 49 H12 18.5246 -24.5727 4.1044 H 1 noname 0.0653 50 H13 18.2694 -29.0075 5.7334 H 1 noname 0.1258 51 H14 17.7644 -29.8554 4.3745 H 1 noname 0.1258 52 H15 17.0565 -27.5776 6.8124 H 1 noname 0.0629 53 H16 20.3324 -25.1806 5.6615 H 1 noname 0.0629 54 H17 17.6244 -27.2275 9.1224 H 1 noname 0.0622 55 H18 20.8763 -24.8306 7.9785 H 1 noname 0.0622 56 H19 19.5323 -25.8545 9.7185 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 39 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 40 1 19 12 17 2 20 12 41 1 21 13 17 1 22 13 42 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 43 1 29 18 44 1 30 18 45 1 31 19 46 1 32 20 22 2 33 20 23 1 34 22 24 1 35 23 25 2 36 23 47 1 37 24 26 1 38 24 27 2 39 25 26 1 40 25 48 1 41 26 28 2 42 27 29 1 43 27 49 1 44 28 30 1 45 29 31 1 46 29 30 2 47 30 32 1 48 31 33 2 49 31 34 1 50 32 50 1 51 32 51 1 52 33 35 1 53 33 52 1 54 34 36 2 55 34 53 1 56 35 37 2 57 35 54 1 58 36 37 1 59 36 55 1 60 37 56 1 @SUBSTRUCTURE 1 noname 1