@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447083 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.4965 -24.7597 5.0241 O.2 1 noname -0.2904 2 C1 1.9055 -23.5786 5.0091 C.2 1 noname 0.0583 3 N1 2.1894 -22.9806 3.8251 N.3 1 noname 0.0400 4 C2 2.0765 -22.8666 6.2101 C.2 1 noname 0.0684 5 C3 2.6364 -21.6975 3.7882 C.2 1 noname -0.0081 6 C4 2.5404 -21.5416 6.1342 C.2 1 noname -0.0239 7 N2 2.7864 -21.0405 4.9193 N.2 1 noname -0.2268 8 C5 2.9613 -21.0485 2.5133 C.3 1 noname 0.0751 9 N3 2.7714 -20.7375 7.2292 N.3 1 noname -0.1067 10 C6 4.0693 -21.7334 1.8273 C.2 1 noname 0.1367 11 C7 3.2583 -19.3945 7.0883 C.3 1 noname 0.0281 12 C8 2.5893 -21.1365 8.5963 C.3 1 noname 0.0281 13 O2 3.7582 -22.3854 0.8054 O.2 1 noname -0.2721 14 N4 5.3692 -21.6484 2.2634 N.3 1 noname -0.1289 15 C9 4.6022 -19.2644 7.8203 C.3 1 noname 0.0599 16 C10 3.9283 -21.0114 9.3403 C.3 1 noname 0.0599 17 C11 6.4672 -22.2263 1.7084 C.2 1 noname -0.0114 18 C12 5.7432 -20.8734 3.4044 C.3 1 noname 0.0150 19 O3 4.4482 -19.6944 9.1723 O.3 1 noname -0.3786 20 C13 7.6161 -21.8813 2.4264 C.2 1 noname -0.0144 21 C14 6.5781 -23.0533 0.5724 C.2 1 noname -0.0330 22 C15 7.2711 -20.9943 3.5334 C.3 1 noname -0.0119 23 C16 8.9041 -22.3273 2.0415 C.2 1 noname -0.0278 24 C17 7.8441 -23.5092 0.1685 C.2 1 noname -0.0492 25 C18 10.0780 -21.9692 2.7535 C.2 1 noname -0.0405 26 C19 8.9940 -23.1462 0.8915 C.2 1 noname -0.0466 27 C20 10.1820 -22.1872 4.1465 C.2 1 noname -0.0466 28 C21 11.1820 -21.4022 2.0765 C.2 1 noname -0.0466 29 C22 11.3489 -21.8331 4.8456 C.2 1 noname -0.0574 30 C23 12.3499 -21.0471 2.7746 C.2 1 noname -0.0574 31 C24 12.4329 -21.2611 4.1596 C.2 1 noname -0.0596 32 H1 2.0754 -23.4765 2.9992 H 1 noname 0.1386 33 H2 1.8644 -23.3206 7.0962 H 1 noname 0.0708 34 H3 2.0703 -21.0755 1.8843 H 1 noname 0.0438 35 H4 3.2293 -20.0045 2.6773 H 1 noname 0.0438 36 H5 3.4043 -19.0884 6.0513 H 1 noname 0.0459 37 H6 2.5432 -18.7084 7.5443 H 1 noname 0.0459 38 H7 1.8673 -20.4664 9.0653 H 1 noname 0.0459 39 H8 2.2283 -22.1544 8.7183 H 1 noname 0.0459 40 H9 4.9282 -18.2244 7.8053 H 1 noname 0.0580 41 H10 5.3512 -19.8824 7.3213 H 1 noname 0.0580 42 H11 3.7762 -21.2073 10.4024 H 1 noname 0.0580 43 H12 4.6372 -21.7383 8.9403 H 1 noname 0.0580 44 H13 5.2801 -21.2663 4.3094 H 1 noname 0.0443 45 H14 5.4671 -19.8253 3.2704 H 1 noname 0.0443 46 H15 5.7571 -23.3212 0.0335 H 1 noname 0.0639 47 H16 7.7501 -20.0213 3.4165 H 1 noname 0.0330 48 H17 7.5291 -21.4363 4.4954 H 1 noname 0.0330 49 H18 7.9290 -24.1052 -0.6554 H 1 noname 0.0623 50 H19 9.9010 -23.4922 0.5756 H 1 noname 0.0629 51 H20 9.4139 -22.6181 4.6616 H 1 noname 0.0629 52 H21 11.1399 -21.2341 1.0696 H 1 noname 0.0629 53 H22 11.4109 -21.9951 5.8507 H 1 noname 0.0622 54 H23 13.1369 -20.6340 2.2746 H 1 noname 0.0622 55 H24 13.2809 -21.0051 4.6667 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 34 1 14 8 35 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 36 1 21 11 37 1 22 12 16 1 23 12 38 1 24 12 39 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 40 1 29 15 41 1 30 16 19 1 31 16 42 1 32 16 43 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 44 1 37 18 45 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 46 1 42 22 47 1 43 22 48 1 44 23 25 1 45 23 26 2 46 24 26 1 47 24 49 1 48 25 27 2 49 25 28 1 50 26 50 1 51 27 29 1 52 27 51 1 53 28 30 2 54 28 52 1 55 29 31 2 56 29 53 1 57 30 31 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1