@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444266 75 79 1 SMALL USER_CHARGES @ATOM 1 S1 25.4421 -22.3884 7.4866 S 1 noname -0.1151 2 O1 26.2940 -23.7183 7.6767 O.2 1 noname -0.1974 3 O2 24.7701 -21.6014 8.6946 O.2 1 noname -0.1974 4 N1 26.4711 -21.3344 6.6618 N.3 1 noname 0.0109 5 C1 24.1712 -22.7063 6.3457 C.2 1 noname 0.0183 6 C2 26.6150 -19.9724 7.0398 C.3 1 noname 0.0401 7 C3 27.1810 -21.7824 5.5169 C.3 1 noname 0.0401 8 C4 23.9971 -23.9882 5.7948 C.2 1 noname 0.0207 9 C5 23.3141 -21.6653 5.9518 C.2 1 noname 0.0207 10 C6 26.2590 -19.0824 5.8399 C.3 1 noname 0.0609 11 C7 26.8130 -20.8854 4.3250 C.3 1 noname 0.0609 12 C8 22.9741 -24.2222 4.8619 C.2 1 noname -0.0112 13 C9 22.2941 -21.9003 5.0129 C.2 1 noname -0.0112 14 O3 26.9849 -19.5154 4.6880 O.3 1 noname -0.3785 15 C10 22.1091 -23.1872 4.4550 C.2 1 noname 0.0077 16 N2 21.1571 -23.5431 3.5431 N.3 1 noname -0.1330 17 C11 20.1901 -22.7891 2.9412 C.2 1 noname 0.0959 18 O4 20.0941 -21.5671 3.1942 O.2 1 noname -0.2732 19 C12 19.2821 -23.3841 2.0223 C.2 1 noname 0.0017 20 C13 18.2541 -22.6661 1.3624 C.2 1 noname 0.0800 21 C14 19.3510 -24.7619 1.7154 C.2 1 noname 0.0521 22 N3 17.4271 -23.3070 0.5055 N.2 1 noname -0.2367 23 N4 18.0371 -21.3421 1.5564 N.3 1 noname -0.0930 24 N5 18.4881 -25.3389 0.8465 N.2 1 noname -0.2599 25 C15 17.5221 -24.6239 0.2335 C.2 1 noname 0.0985 26 C16 16.9701 -20.6181 0.9535 C.3 1 noname 0.0129 27 N6 16.6851 -25.2198 -0.6373 N.3 1 noname -0.0647 28 C17 17.1861 -20.4240 -0.5613 C.3 1 noname -0.0349 29 C18 16.8651 -19.2421 1.6325 C.3 1 noname -0.0349 30 C19 15.6761 -24.5188 -1.3572 C.3 1 noname 0.0186 31 C20 16.0131 -19.6370 -1.1642 C.3 1 noname -0.0255 32 C21 15.7011 -18.4371 1.0346 C.3 1 noname -0.0255 33 C22 15.0780 -25.4577 -2.4181 C.3 1 noname -0.0136 34 C23 14.5451 -24.0248 -0.4322 C.3 1 noname -0.0136 35 C24 15.8831 -18.2670 -0.4812 C.3 1 noname 0.0542 36 C25 13.9630 -24.7337 -3.1870 C.3 1 noname 0.0482 37 C26 13.4471 -23.3508 -1.2671 C.3 1 noname 0.0482 38 O5 14.7600 -17.5820 -1.0161 O.3 1 noname -0.3930 39 O6 12.9821 -24.2497 -2.2710 O.3 1 noname -0.3811 40 H1 25.9670 -19.7254 7.8798 H 1 noname 0.0469 41 H2 27.6509 -19.7904 7.3258 H 1 noname 0.0469 42 H3 28.2519 -21.7113 5.7079 H 1 noname 0.0469 43 H4 26.9259 -22.8172 5.2899 H 1 noname 0.0469 44 H5 24.6161 -24.7502 6.0719 H 1 noname 0.0639 45 H6 23.4351 -20.7333 6.3478 H 1 noname 0.0639 46 H7 26.5169 -18.0475 6.0640 H 1 noname 0.0580 47 H8 25.1880 -19.1474 5.6410 H 1 noname 0.0580 48 H9 27.4579 -21.1203 3.4781 H 1 noname 0.0580 49 H10 25.7740 -21.0603 4.0431 H 1 noname 0.0580 50 H11 22.8631 -25.1611 4.4750 H 1 noname 0.0639 51 H12 21.6961 -21.1213 4.7509 H 1 noname 0.0639 52 H13 21.1741 -24.4771 3.2862 H 1 noname 0.1374 53 H14 20.0590 -25.3559 2.1474 H 1 noname 0.0849 54 H15 18.6110 -20.8711 2.1794 H 1 noname 0.1299 55 H16 16.0331 -21.1530 1.1195 H 1 noname 0.0468 56 H17 16.8040 -26.1657 -0.8092 H 1 noname 0.1315 57 H18 18.1150 -19.8780 -0.7312 H 1 noname 0.0283 58 H19 17.2480 -21.3899 -1.0612 H 1 noname 0.0283 59 H20 17.7960 -18.6921 1.4936 H 1 noname 0.0283 60 H21 16.6900 -19.3790 2.7005 H 1 noname 0.0283 61 H22 16.1220 -23.6628 -1.8671 H 1 noname 0.0471 62 H23 16.1861 -19.4950 -2.2301 H 1 noname 0.0293 63 H24 15.0901 -20.2030 -1.0261 H 1 noname 0.0293 64 H25 15.6661 -17.4551 1.5056 H 1 noname 0.0293 65 H26 14.7631 -18.9580 1.2306 H 1 noname 0.0293 66 H27 14.6620 -26.3426 -1.9331 H 1 noname 0.0306 67 H28 15.8570 -25.7657 -3.1170 H 1 noname 0.0306 68 H29 14.1170 -24.8717 0.1057 H 1 noname 0.0306 69 H30 14.9300 -23.3028 0.2877 H 1 noname 0.0306 70 H31 16.7820 -17.6810 -0.6751 H 1 noname 0.0600 71 H32 14.3869 -23.8977 -3.7459 H 1 noname 0.0566 72 H33 13.4940 -25.4276 -3.8829 H 1 noname 0.0566 73 H34 13.8450 -22.4488 -1.7350 H 1 noname 0.0566 74 H35 12.6171 -23.0757 -0.6171 H 1 noname 0.0566 75 H36 14.6130 -16.6900 -0.6381 H 1 noname 0.2104 @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 40 1 11 6 41 1 12 7 11 1 13 7 42 1 14 7 43 1 15 8 12 1 16 8 44 1 17 9 13 2 18 9 45 1 19 10 14 1 20 10 46 1 21 10 47 1 22 11 14 1 23 11 48 1 24 11 49 1 25 12 15 2 26 12 50 1 27 13 15 1 28 13 51 1 29 15 16 1 30 16 17 1 31 16 52 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 53 1 40 22 25 2 41 23 26 1 42 23 54 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 55 1 48 27 30 1 49 27 56 1 50 28 31 1 51 28 57 1 52 28 58 1 53 29 32 1 54 29 59 1 55 29 60 1 56 30 33 1 57 30 34 1 58 30 61 1 59 31 35 1 60 31 62 1 61 31 63 1 62 32 35 1 63 32 64 1 64 32 65 1 65 33 36 1 66 33 66 1 67 33 67 1 68 34 37 1 69 34 68 1 70 34 69 1 71 35 38 1 72 35 70 1 73 36 39 1 74 36 71 1 75 36 72 1 76 37 39 1 77 37 73 1 78 37 74 1 79 38 75 1 @SUBSTRUCTURE 1 noname 1