@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446271 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 17.9234 2.6479 3.1780 O.2 1 noname -0.2744 2 C1 17.8543 1.4659 3.5781 C.2 1 noname 0.0390 3 N1 18.9923 0.7349 3.5631 N.3 1 noname -0.1363 4 N2 16.6793 0.9639 4.0261 N.3 1 noname -0.0563 5 C2 19.0753 -0.5550 3.9592 C.2 1 noname -0.0158 6 C3 15.4802 1.7230 4.0852 C.3 1 noname 0.0153 7 C4 18.4992 -1.5830 3.1882 C.2 1 noname -0.0170 8 C5 19.7673 -0.8750 5.1393 C.2 1 noname -0.0303 9 C6 14.3280 0.8930 4.6552 C.3 1 noname -0.0373 10 C7 15.5601 2.9051 5.0593 C.3 1 noname -0.0373 11 C8 18.5732 -2.9350 3.5933 C.2 1 noname -0.0309 12 C9 19.8643 -2.2120 5.5534 C.2 1 noname -0.0483 13 C10 13.3000 1.9391 5.0943 C.3 1 noname -0.0517 14 C11 14.1150 3.1761 5.4984 C.3 1 noname -0.0517 15 C12 17.9921 -3.9780 2.8193 C.2 1 noname -0.0148 16 C13 19.2732 -3.2310 4.7874 C.2 1 noname -0.0428 17 C14 16.8730 -3.9520 1.9763 C.2 1 noname -0.0019 18 C15 18.4581 -5.2961 2.7443 C.2 1 noname -0.1059 19 C16 16.7280 -5.2220 1.4283 C.2 1 noname 0.0615 20 C17 15.9379 -2.9579 1.6383 C.2 1 noname -0.0170 21 N3 17.6930 -6.0140 1.9054 N.3 1 noname -0.0435 22 N4 15.7309 -5.5120 0.5633 N.2 1 noname -0.2514 23 C18 14.8898 -3.2438 0.7253 C.2 1 noname -0.0365 24 C19 14.8278 -4.5619 0.2034 C.2 1 noname 0.0062 25 C20 13.9387 -2.2457 0.3494 C.2 1 noname -0.0398 26 C21 13.5377 -1.2376 1.2594 C.2 1 noname -0.0463 27 C22 13.3666 -2.2247 -0.9465 C.2 1 noname -0.0463 28 C23 12.6106 -0.2476 0.8925 C.2 1 noname -0.0570 29 C24 12.4376 -1.2376 -1.3165 C.2 1 noname -0.0570 30 C25 12.0595 -0.2475 -0.3974 C.2 1 noname -0.0597 31 H1 19.8063 1.1770 3.2751 H 1 noname 0.1384 32 H2 16.6582 0.0429 4.3272 H 1 noname 0.1326 33 H3 15.2061 2.0820 3.0912 H 1 noname 0.0469 34 H4 18.0442 -1.3310 2.3112 H 1 noname 0.0645 35 H5 20.1963 -0.1379 5.7004 H 1 noname 0.0639 36 H6 14.6660 0.3250 5.5233 H 1 noname 0.0282 37 H7 13.9090 0.2220 3.9072 H 1 noname 0.0282 38 H8 15.9941 3.7822 4.5773 H 1 noname 0.0282 39 H9 16.1571 2.6281 5.9304 H 1 noname 0.0282 40 H10 20.3632 -2.4450 6.4125 H 1 noname 0.0623 41 H11 12.6499 2.1871 4.2543 H 1 noname 0.0267 42 H12 12.7029 1.5701 5.9294 H 1 noname 0.0267 43 H13 14.0730 3.3252 6.5785 H 1 noname 0.0267 44 H14 13.7249 4.0582 4.9894 H 1 noname 0.0267 45 H15 19.3541 -4.1940 5.1154 H 1 noname 0.0629 46 H16 19.2711 -5.6640 3.2394 H 1 noname 0.0796 47 H17 16.0199 -2.0288 2.0494 H 1 noname 0.0637 48 H18 17.8170 -6.9500 1.6834 H 1 noname 0.1537 49 H19 14.0857 -4.8269 -0.4455 H 1 noname 0.0846 50 H20 13.9116 -1.2216 2.2086 H 1 noname 0.0629 51 H21 13.6326 -2.9237 -1.6415 H 1 noname 0.0629 52 H22 12.3365 0.4694 1.5656 H 1 noname 0.0622 53 H23 12.0395 -1.2386 -2.2565 H 1 noname 0.0622 54 H24 11.3864 0.4715 -0.6664 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 1 7 4 32 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 1 12 6 33 1 13 7 11 1 14 7 34 1 15 8 12 2 16 8 35 1 17 9 13 1 18 9 36 1 19 9 37 1 20 10 14 1 21 10 38 1 22 10 39 1 23 11 15 1 24 11 16 2 25 12 16 1 26 12 40 1 27 13 14 1 28 13 41 1 29 13 42 1 30 14 43 1 31 14 44 1 32 15 17 1 33 15 18 2 34 16 45 1 35 17 19 2 36 17 20 1 37 18 21 1 38 18 46 1 39 19 22 1 40 19 21 1 41 20 23 2 42 20 47 1 43 21 48 1 44 22 24 2 45 23 25 1 46 23 24 1 47 24 49 1 48 25 26 2 49 25 27 1 50 26 28 1 51 26 50 1 52 27 29 2 53 27 51 1 54 28 30 2 55 28 52 1 56 29 30 1 57 29 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1