@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442147 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 16.1724 -3.8688 8.3803 S.3 1 noname -0.1807 2 C1 15.9944 -2.2418 8.9673 C.2 1 noname 0.1032 3 C2 15.5404 -4.3777 9.9063 C.2 1 noname 0.0210 4 N1 15.4994 -2.1218 10.2113 N.2 1 noname -0.2139 5 N2 16.3123 -1.1289 8.2704 N.3 1 noname 0.0530 6 C3 15.2374 -3.3148 10.7563 C.2 1 noname 0.0252 7 C4 15.3294 -5.7056 10.3133 C.2 1 noname -0.0182 8 C5 16.8152 -1.0938 7.0145 C.2 1 noname 0.0378 9 C6 14.7134 -3.5477 12.0383 C.2 1 noname -0.0100 10 C7 14.8034 -5.9496 11.5973 C.2 1 noname -0.0473 11 N3 17.0672 -2.2147 6.2916 N.2 1 noname -0.2461 12 C8 17.0812 0.1611 6.4446 C.2 1 noname -0.0305 13 C9 14.4974 -4.8746 12.4563 C.2 1 noname -0.0445 14 C10 17.5701 -2.1666 5.0377 C.2 1 noname 0.0804 15 C11 17.6071 0.2011 5.1427 C.2 1 noname 0.0128 16 N4 17.8410 -0.9606 4.4878 N.2 1 noname -0.2659 17 N5 17.7850 -3.3125 4.3638 N.3 1 noname -0.0675 18 C12 17.9140 1.4731 4.4638 C.3 1 noname 0.0635 19 C13 18.2879 -3.3595 3.0339 C.3 1 noname 0.0144 20 C14 17.1610 1.6111 3.1978 C.2 1 noname -0.0535 21 C15 17.2600 -2.8125 2.0210 C.3 1 noname -0.0348 22 C16 18.6208 -4.8214 2.6900 C.3 1 noname -0.0348 23 C17 15.7610 1.7882 3.2119 C.2 1 noname -0.0570 24 C18 17.8319 1.5592 1.9570 C.2 1 noname -0.0570 25 C19 17.8069 -2.9165 0.5901 C.3 1 noname -0.0255 26 C20 19.1698 -4.9283 1.2581 C.3 1 noname -0.0255 27 C21 15.0450 1.9052 2.0090 C.2 1 noname -0.0613 28 C22 17.1159 1.6752 0.7541 C.2 1 noname -0.0613 29 C23 18.1508 -4.3743 0.2512 C.3 1 noname 0.0542 30 C24 15.7219 1.8473 0.7791 C.2 1 noname -0.0629 31 O1 18.6997 -4.4333 -1.0576 O.3 1 noname -0.3930 32 H1 16.1633 -0.2799 8.7145 H 1 noname 0.1381 33 H2 15.5523 -6.4795 9.6884 H 1 noname 0.0638 34 H3 14.4923 -2.7667 12.6573 H 1 noname 0.0645 35 H4 14.6444 -6.9085 11.9063 H 1 noname 0.0623 36 H5 16.8981 1.0231 6.9606 H 1 noname 0.0675 37 H6 14.1173 -5.0596 13.3854 H 1 noname 0.0623 38 H7 17.5970 -4.1485 4.8178 H 1 noname 0.1315 39 H8 18.9879 1.4901 4.2678 H 1 noname 0.0381 40 H9 17.6800 2.3231 5.1078 H 1 noname 0.0381 41 H10 19.2068 -2.7715 2.9709 H 1 noname 0.0469 42 H11 16.3340 -3.3834 2.0971 H 1 noname 0.0283 43 H12 17.0459 -1.7645 2.2331 H 1 noname 0.0283 44 H13 17.7208 -5.4323 2.7770 H 1 noname 0.0283 45 H14 19.3728 -5.1943 3.3860 H 1 noname 0.0283 46 H15 15.2610 1.8283 4.1009 H 1 noname 0.0625 47 H16 18.8438 1.4293 1.9290 H 1 noname 0.0625 48 H17 17.0538 -2.5514 -0.1097 H 1 noname 0.0293 49 H18 18.7018 -2.3004 0.5001 H 1 noname 0.0293 50 H19 20.0987 -4.3613 1.1841 H 1 noname 0.0293 51 H20 19.3717 -5.9742 1.0291 H 1 noname 0.0293 52 H21 14.0320 2.0313 2.0281 H 1 noname 0.0622 53 H22 17.6089 1.6323 -0.1388 H 1 noname 0.0622 54 H23 17.2428 -4.9772 0.2832 H 1 noname 0.0600 55 H24 15.2019 1.9304 -0.0947 H 1 noname 0.0622 56 H25 18.9347 -5.3362 -1.3576 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 32 1 10 6 9 1 11 7 10 2 12 7 33 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 34 1 17 10 13 1 18 10 35 1 19 11 14 1 20 12 15 2 21 12 36 1 22 13 37 1 23 14 16 2 24 14 17 1 25 15 18 1 26 15 16 1 27 17 19 1 28 17 38 1 29 18 20 1 30 18 39 1 31 18 40 1 32 19 21 1 33 19 22 1 34 19 41 1 35 20 23 2 36 20 24 1 37 21 25 1 38 21 42 1 39 21 43 1 40 22 26 1 41 22 44 1 42 22 45 1 43 23 27 1 44 23 46 1 45 24 28 2 46 24 47 1 47 25 29 1 48 25 48 1 49 25 49 1 50 26 29 1 51 26 50 1 52 26 51 1 53 27 30 2 54 27 52 1 55 28 30 1 56 28 53 1 57 29 31 1 58 29 54 1 59 30 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1