@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441662 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 9.4931 -21.1626 1.0420 O.2 1 noname -0.2743 2 C1 8.9010 -22.2585 1.1440 C.2 1 noname 0.0397 3 N1 9.6460 -23.3484 1.4461 N.3 1 noname -0.1370 4 N2 7.5620 -22.3204 0.9741 N.3 1 noname -0.0543 5 C2 9.1779 -24.6134 1.6011 C.2 1 noname -0.0216 6 C3 6.7590 -21.1934 0.6621 C.3 1 noname 0.0478 7 C4 8.3329 -25.2313 0.6532 C.2 1 noname -0.0350 8 C5 9.5869 -25.3423 2.7342 C.2 1 noname -0.0350 9 C6 5.3569 -21.6044 0.5202 C.2 1 noname 0.0291 10 C7 7.8818 -26.5472 0.8532 C.2 1 noname -0.0540 11 C8 9.1378 -26.6593 2.9342 C.2 1 noname -0.0540 12 N3 4.8809 -22.8513 0.6352 N.2 1 noname -0.2109 13 C9 4.2839 -20.7753 0.2412 C.2 1 noname -0.0481 14 C10 8.2828 -27.2612 1.9953 C.2 1 noname -0.0611 15 C11 3.5478 -22.8143 0.4362 C.2 1 noname -0.0056 16 N4 3.1739 -21.5323 0.1783 N.3 1 noname -0.0078 17 C12 2.7408 -23.9752 0.5413 C.2 1 noname 0.0299 18 C13 1.9398 -21.0293 -0.1166 C.2 1 noname -0.0219 19 N5 1.3908 -23.8932 0.4193 N.2 1 noname -0.2400 20 C14 3.3058 -25.2442 0.7923 C.2 1 noname -0.0137 21 C15 1.2198 -21.5012 -1.2396 C.2 1 noname -0.0106 22 C16 1.3778 -20.0032 0.6833 C.2 1 noname -0.0512 23 C17 0.5468 -24.9511 0.5124 C.2 1 noname 0.0052 24 C18 2.4677 -26.3661 0.8984 C.2 1 noname -0.0367 25 C19 -0.0471 -20.9661 -1.5135 C.2 1 noname 0.0310 26 C20 0.1058 -19.4702 0.3914 C.2 1 noname -0.0176 27 C21 1.0787 -26.2271 0.7584 C.2 1 noname -0.0326 28 C22 -0.8962 -24.7461 0.3544 C.3 1 noname 0.0320 29 O2 -0.8951 -21.2831 -2.5075 O.3 1 noname -0.2443 30 C23 -0.5921 -19.9731 -0.7155 C.2 1 noname 0.0055 31 C24 -2.0542 -20.4571 -2.3144 C.3 1 noname 0.1587 32 O3 -1.8072 -19.6230 -1.1715 O.3 1 noname -0.2494 33 H1 10.5889 -23.1994 1.6111 H 1 noname 0.1384 34 H2 7.1229 -23.1794 1.0721 H 1 noname 0.1328 35 H3 6.8379 -20.4544 1.4621 H 1 noname 0.0500 36 H4 7.0979 -20.7464 -0.2737 H 1 noname 0.0500 37 H5 8.0448 -24.7263 -0.1857 H 1 noname 0.0639 38 H6 10.2078 -24.9133 3.4212 H 1 noname 0.0639 39 H7 7.2658 -26.9862 0.1683 H 1 noname 0.0623 40 H8 9.4328 -27.1782 3.7613 H 1 noname 0.0623 41 H9 4.3378 -19.7663 0.0923 H 1 noname 0.0816 42 H10 7.9567 -28.2162 2.1413 H 1 noname 0.0622 43 H11 4.3147 -25.3581 0.8954 H 1 noname 0.0646 44 H12 1.6078 -22.2302 -1.8396 H 1 noname 0.0671 45 H13 1.8927 -19.6482 1.4893 H 1 noname 0.0643 46 H14 2.8707 -27.2861 1.0774 H 1 noname 0.0624 47 H15 -0.2992 -18.7371 0.9734 H 1 noname 0.0651 48 H16 0.4677 -27.0410 0.8334 H 1 noname 0.0641 49 H17 -1.1042 -23.6911 0.1664 H 1 noname 0.0295 50 H18 -1.2612 -25.3340 -0.4875 H 1 noname 0.0295 51 H19 -1.4142 -25.0530 1.2634 H 1 noname 0.0295 52 H20 -2.9292 -21.0830 -2.1334 H 1 noname 0.0892 53 H21 -2.2222 -19.8390 -3.1974 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 35 1 12 6 36 1 13 7 10 1 14 7 37 1 15 8 11 2 16 8 38 1 17 9 12 1 18 9 13 2 19 10 14 2 20 10 39 1 21 11 14 1 22 11 40 1 23 12 15 2 24 13 16 1 25 13 41 1 26 14 42 1 27 15 17 1 28 15 16 1 29 16 18 1 30 17 19 2 31 17 20 1 32 18 21 2 33 18 22 1 34 19 23 1 35 20 24 2 36 20 43 1 37 21 25 1 38 21 44 1 39 22 26 2 40 22 45 1 41 23 27 2 42 23 28 1 43 24 27 1 44 24 46 1 45 25 29 1 46 25 30 2 47 26 30 1 48 26 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 31 1 54 30 32 1 55 31 32 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1