@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444594 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 26.8492 -2.1015 0.8752 O.2 1 noname -0.2841 2 C1 25.6351 -1.9134 1.0953 C.2 1 noname 0.0797 3 N1 25.2131 -1.0434 2.0083 N.3 1 noname 0.0800 4 C2 24.5341 -2.4294 0.3953 C.2 1 noname 0.0955 5 C3 23.8871 -0.9584 1.9563 C.2 1 noname 0.0726 6 C4 24.5901 -3.2724 -0.7475 C.2 1 noname 0.0513 7 C5 23.4001 -1.8254 0.9654 C.2 1 noname 0.0757 8 O2 23.2300 -0.2783 2.7734 O.2 1 noname -0.2859 9 N2 23.5830 -3.3493 -1.6424 N.2 1 noname -0.2780 10 C6 25.6020 -4.0933 -1.2544 C.2 1 noname 0.0238 11 C7 22.0201 -2.0744 0.7094 C.2 1 noname -0.0138 12 N3 23.8860 -4.1163 -2.6444 N.3 1 noname 0.0260 13 C8 25.1210 -4.5982 -2.4574 C.2 1 noname 0.0855 14 C9 26.8680 -4.5113 -0.8024 C.2 1 noname -0.0114 15 C10 20.9120 -1.2333 0.8655 C.2 1 noname -0.0228 16 C11 21.4730 -3.2933 0.2965 C.2 1 noname -0.0777 17 C12 23.0569 -4.4002 -3.7653 C.3 1 noname -0.0097 18 N4 25.8519 -5.4441 -3.2233 N.2 1 noname -0.2391 19 C13 27.6239 -5.3872 -1.6043 C.2 1 noname -0.0444 20 C14 19.7660 -1.9722 0.5535 C.2 1 noname -0.0805 21 C15 20.8040 0.1356 1.1835 C.2 1 noname -0.0369 22 N5 20.1320 -3.2223 0.2185 N.3 1 noname -0.0478 23 C16 21.6509 -3.7772 -3.6693 C.3 1 noname 0.0163 24 C17 27.0909 -5.8401 -2.8273 C.2 1 noname 0.0048 25 C18 18.4880 -1.3872 0.5976 C.2 1 noname -0.0424 26 C19 19.5280 0.7306 1.2285 C.2 1 noname -0.0535 27 C20 19.2960 -4.3112 -0.1553 C.3 1 noname -0.0660 28 N6 21.6629 -2.3262 -3.3862 N.3 1 noname -0.2970 29 C21 18.3759 -0.0272 0.9436 C.2 1 noname -0.0509 30 C22 20.2789 -1.8541 -3.1782 C.3 1 noname 0.0219 31 C23 22.2968 -1.5511 -4.4732 C.3 1 noname 0.0219 32 C24 20.2858 -0.3621 -2.8172 C.3 1 noname 0.0595 33 C25 22.2868 -0.0561 -4.1202 C.3 1 noname 0.0595 34 O3 20.9527 0.3648 -3.8461 O.3 1 noname -0.3786 35 H1 25.7821 -0.5464 2.6143 H 1 noname 0.1407 36 H2 27.2369 -4.2152 0.0976 H 1 noname 0.0631 37 H3 22.0060 -4.1463 0.1245 H 1 noname 0.0798 38 H4 23.5469 -4.0442 -4.6723 H 1 noname 0.0504 39 H5 22.9369 -5.4812 -3.8473 H 1 noname 0.0504 40 H6 28.5448 -5.7001 -1.2973 H 1 noname 0.0639 41 H7 21.6299 0.7056 1.3576 H 1 noname 0.0629 42 H8 21.1179 -3.9671 -4.6012 H 1 noname 0.0447 43 H9 21.1239 -4.2851 -2.8603 H 1 noname 0.0447 44 H10 27.6309 -6.4770 -3.4133 H 1 noname 0.0839 45 H11 17.6539 -1.9311 0.3746 H 1 noname 0.0642 46 H12 19.4389 1.7207 1.4616 H 1 noname 0.0622 47 H13 18.2430 -4.0301 -0.1503 H 1 noname 0.0436 48 H14 19.5609 -4.6481 -1.1583 H 1 noname 0.0436 49 H15 19.4389 -5.1361 0.5446 H 1 noname 0.0436 50 H16 17.4569 0.4138 0.9766 H 1 noname 0.0623 51 H17 19.6918 -2.0001 -4.0861 H 1 noname 0.0454 52 H18 19.8158 -2.4091 -2.3632 H 1 noname 0.0454 53 H19 23.3338 -1.8611 -4.5992 H 1 noname 0.0454 54 H20 21.7598 -1.7061 -5.4091 H 1 noname 0.0454 55 H21 19.2618 -0.0040 -2.7201 H 1 noname 0.0579 56 H22 20.8077 -0.2181 -1.8711 H 1 noname 0.0579 57 H23 22.6827 0.5188 -4.9571 H 1 noname 0.0579 58 H24 22.9118 0.1128 -3.2421 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 2 11 6 10 1 12 7 11 1 13 9 12 1 14 10 13 2 15 10 14 1 16 11 15 1 17 11 16 2 18 12 17 1 19 12 13 1 20 13 18 1 21 14 19 2 22 14 36 1 23 15 20 2 24 15 21 1 25 16 22 1 26 16 37 1 27 17 23 1 28 17 38 1 29 17 39 1 30 18 24 2 31 19 24 1 32 19 40 1 33 20 25 1 34 20 22 1 35 21 26 2 36 21 41 1 37 22 27 1 38 23 28 1 39 23 42 1 40 23 43 1 41 24 44 1 42 25 29 2 43 25 45 1 44 26 29 1 45 26 46 1 46 27 47 1 47 27 48 1 48 27 49 1 49 28 30 1 50 28 31 1 51 29 50 1 52 30 32 1 53 30 51 1 54 30 52 1 55 31 33 1 56 31 53 1 57 31 54 1 58 32 34 1 59 32 55 1 60 32 56 1 61 33 34 1 62 33 57 1 63 33 58 1 @SUBSTRUCTURE 1 noname 1