@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444271 74 78 1 SMALL USER_CHARGES @ATOM 1 S1 38.4491 -10.2553 7.1346 S 1 noname -0.1151 2 O1 39.4361 -11.4993 7.0297 O.2 1 noname -0.1974 3 O2 37.7800 -9.7882 8.4997 O.2 1 noname -0.1974 4 N1 39.3211 -8.9642 6.4836 N.3 1 noname 0.0109 5 C1 37.1340 -10.5182 6.0306 C.2 1 noname 0.0183 6 C2 40.0100 -9.1211 5.2526 C.3 1 noname 0.0401 7 C3 39.3550 -7.6871 7.1057 C.3 1 noname 0.0401 8 C4 36.9549 -11.7683 5.4146 C.2 1 noname 0.0207 9 C5 36.2399 -9.4742 5.7417 C.2 1 noname 0.0207 10 C6 39.4969 -8.0661 4.2596 C.3 1 noname 0.0609 11 C7 38.8689 -6.6270 6.1027 C.3 1 noname 0.0609 12 C8 35.8918 -11.9682 4.5187 C.2 1 noname -0.0112 13 C9 35.1828 -9.6721 4.8377 C.2 1 noname -0.0112 14 O3 39.5679 -6.7740 4.8657 O.3 1 noname -0.3785 15 C10 34.9917 -10.9272 4.2127 C.2 1 noname 0.0077 16 N2 33.9986 -11.2521 3.3337 N.3 1 noname -0.1330 17 C11 32.9976 -10.4820 2.8147 C.2 1 noname 0.0958 18 O4 32.9225 -9.2680 3.1068 O.2 1 noname -0.2732 19 C12 32.0295 -11.0530 1.9398 C.2 1 noname 0.0015 20 C13 30.9734 -10.3170 1.3468 C.2 1 noname 0.0799 21 C14 32.0694 -12.4270 1.6158 C.2 1 noname 0.0521 22 N3 30.0753 -10.9420 0.5468 N.2 1 noname -0.2371 23 N4 30.8184 -8.9859 1.5538 N.3 1 noname -0.0930 24 N5 31.1433 -12.9880 0.8048 N.2 1 noname -0.2602 25 C15 30.1413 -12.2620 0.2678 C.2 1 noname 0.0983 26 C16 29.7883 -8.1958 0.9718 C.3 1 noname 0.0129 27 N6 29.2402 -12.8680 -0.5271 N.3 1 noname -0.0670 28 C17 30.0042 -8.0268 -0.5451 C.3 1 noname -0.0349 29 C18 29.8022 -6.8137 1.6499 C.3 1 noname -0.0349 30 C19 28.1591 -12.1779 -1.1331 C.3 1 noname 0.0031 31 C20 28.9211 -7.1187 -1.1481 C.3 1 noname -0.0255 32 C21 28.7111 -5.9106 1.0530 C.3 1 noname -0.0255 33 C22 27.3090 -13.1479 -1.9640 C.3 1 noname -0.0373 34 C23 28.9231 -5.7456 -0.4590 C.3 1 noname 0.0542 35 C24 28.1090 -13.7159 -3.1450 C.3 1 noname -0.0402 36 O5 27.8780 -4.9495 -1.0020 O.3 1 noname -0.3930 37 C25 27.4120 -14.0459 -4.4680 C.3 1 noname -0.0501 38 C26 28.3850 -12.8668 -4.3880 C.3 1 noname -0.0501 39 H1 41.0780 -8.9711 5.4177 H 1 noname 0.0469 40 H2 39.8470 -10.1201 4.8466 H 1 noname 0.0469 41 H3 38.7249 -7.6640 7.9938 H 1 noname 0.0469 42 H4 40.3820 -7.4601 7.3938 H 1 noname 0.0469 43 H5 37.5959 -12.5352 5.6187 H 1 noname 0.0639 44 H6 36.3599 -8.5671 6.1907 H 1 noname 0.0639 45 H7 40.1119 -8.0800 3.3607 H 1 noname 0.0580 46 H8 38.4629 -8.2890 3.9886 H 1 noname 0.0580 47 H9 39.0528 -5.6319 6.5067 H 1 noname 0.0580 48 H10 37.7978 -6.7490 5.9317 H 1 noname 0.0580 49 H11 35.7768 -12.8852 4.0847 H 1 noname 0.0639 50 H12 34.5567 -8.8921 4.6517 H 1 noname 0.0639 51 H13 34.0086 -12.1731 3.0357 H 1 noname 0.1374 52 H14 32.7994 -13.0310 1.9929 H 1 noname 0.0849 53 H15 31.4413 -8.5419 2.1479 H 1 noname 0.1299 54 H16 28.8182 -8.6628 1.1559 H 1 noname 0.0468 55 H17 29.3371 -13.8189 -0.6890 H 1 noname 0.1312 56 H18 30.9862 -7.5877 -0.7270 H 1 noname 0.0283 57 H19 29.9542 -8.9978 -1.0390 H 1 noname 0.0283 58 H20 30.7772 -6.3437 1.5060 H 1 noname 0.0283 59 H21 29.6191 -6.9327 2.7190 H 1 noname 0.0283 60 H22 27.5290 -11.7348 -0.3590 H 1 noname 0.0433 61 H23 28.5391 -11.3848 -1.7800 H 1 noname 0.0433 62 H24 29.1161 -6.9876 -2.2120 H 1 noname 0.0293 63 H25 27.9451 -7.5887 -1.0200 H 1 noname 0.0293 64 H26 28.7521 -4.9316 1.5330 H 1 noname 0.0293 65 H27 27.7321 -6.3556 1.2370 H 1 noname 0.0293 66 H28 26.9670 -13.9689 -1.3329 H 1 noname 0.0282 67 H29 26.4380 -12.6128 -2.3450 H 1 noname 0.0282 68 H30 29.8791 -5.2515 -0.6400 H 1 noname 0.0600 69 H31 28.8870 -14.3819 -2.7719 H 1 noname 0.0303 70 H32 27.8240 -4.0444 -0.6299 H 1 noname 0.2104 71 H33 27.6899 -14.9428 -5.0210 H 1 noname 0.0269 72 H34 26.3438 -13.8638 -4.5850 H 1 noname 0.0269 73 H35 29.3550 -12.9258 -4.8820 H 1 noname 0.0269 74 H36 28.0139 -11.8427 -4.4420 H 1 noname 0.0269 @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 39 1 11 6 40 1 12 7 11 1 13 7 41 1 14 7 42 1 15 8 12 1 16 8 43 1 17 9 13 2 18 9 44 1 19 10 14 1 20 10 45 1 21 10 46 1 22 11 14 1 23 11 47 1 24 11 48 1 25 12 15 2 26 12 49 1 27 13 15 1 28 13 50 1 29 15 16 1 30 16 17 1 31 16 51 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 52 1 40 22 25 2 41 23 26 1 42 23 53 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 54 1 48 27 30 1 49 27 55 1 50 28 31 1 51 28 56 1 52 28 57 1 53 29 32 1 54 29 58 1 55 29 59 1 56 30 33 1 57 30 60 1 58 30 61 1 59 31 34 1 60 31 62 1 61 31 63 1 62 32 34 1 63 32 64 1 64 32 65 1 65 33 35 1 66 33 66 1 67 33 67 1 68 34 36 1 69 34 68 1 70 35 37 1 71 35 38 1 72 35 69 1 73 36 70 1 74 37 38 1 75 37 71 1 76 37 72 1 77 38 73 1 78 38 74 1 @SUBSTRUCTURE 1 noname 1