@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443966 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 30.0362 -3.6985 4.7570 O.3 1 noname -0.3786 2 C1 29.7482 -3.9054 3.3741 C.3 1 noname 0.0599 3 C2 29.3172 -4.5284 5.6700 C.3 1 noname 0.0599 4 C3 29.9902 -5.3793 3.0141 C.3 1 noname 0.0267 5 C4 29.5511 -6.0053 5.3181 C.3 1 noname 0.0267 6 N1 29.2651 -6.1993 3.9321 N.3 1 noname -0.1344 7 C5 28.3081 -7.0682 3.5082 C.2 1 noname -0.0434 8 C6 28.6111 -8.0531 2.5473 C.2 1 noname -0.0375 9 C7 26.9941 -6.9792 4.0102 C.2 1 noname -0.0763 10 C8 27.6131 -8.9290 2.0804 C.2 1 noname -0.0008 11 C9 25.9971 -7.8561 3.5533 C.2 1 noname -0.0475 12 O2 27.9040 -9.8630 1.1354 O.3 1 noname -0.2731 13 C10 26.3011 -8.8290 2.5814 C.2 1 noname -0.0330 14 C11 28.1430 -9.4170 -0.2004 C.3 1 noname 0.0424 15 N2 25.3221 -9.6239 2.0875 N.3 1 noname 0.0336 16 C12 24.4531 -9.2049 1.1396 C.2 1 noname 0.0845 17 N3 24.5111 -7.9519 0.6287 N.2 1 noname -0.2155 18 N4 23.5021 -10.0479 0.6746 N.2 1 noname -0.2300 19 C13 23.6680 -7.4949 -0.3292 C.2 1 noname 0.0397 20 C14 22.6131 -9.6668 -0.2752 C.2 1 noname 0.0180 21 C15 23.7750 -6.1689 -0.8231 C.2 1 noname 0.0084 22 C16 22.6610 -8.3678 -0.8111 C.2 1 noname -0.0122 23 C17 24.7829 -5.2699 -0.3671 C.2 1 noname -0.0388 24 C18 22.8390 -5.7439 -1.7960 C.2 1 noname -0.0328 25 C19 21.7500 -7.9208 -1.7840 C.2 1 noname -0.0353 26 C20 26.1338 -5.6789 -0.2540 C.2 1 noname -0.0426 27 C21 24.4599 -3.9389 -0.0080 C.2 1 noname -0.0426 28 C22 21.8400 -6.6088 -2.2719 C.2 1 noname -0.0501 29 C23 27.1217 -4.7979 0.2159 C.2 1 noname -0.0562 30 C24 25.4478 -3.0559 0.4609 C.2 1 noname -0.0562 31 C25 26.7787 -3.4859 0.5760 C.2 1 noname -0.0560 32 H1 30.3931 -3.2704 2.7681 H 1 noname 0.0579 33 H2 28.7062 -3.6494 3.1771 H 1 noname 0.0579 34 H3 29.6622 -4.3354 6.6860 H 1 noname 0.0579 35 H4 28.2512 -4.3024 5.6060 H 1 noname 0.0579 36 H5 31.0551 -5.5973 3.1031 H 1 noname 0.0458 37 H6 29.6841 -5.5442 1.9792 H 1 noname 0.0458 38 H7 30.5991 -6.2492 5.5011 H 1 noname 0.0458 39 H8 28.9311 -6.6322 5.9611 H 1 noname 0.0458 40 H9 29.5590 -8.1271 2.1774 H 1 noname 0.0667 41 H10 26.7591 -6.2671 4.7013 H 1 noname 0.0639 42 H11 25.0461 -7.7720 3.9134 H 1 noname 0.0640 43 H12 28.3479 -10.2839 -0.8283 H 1 noname 0.0535 44 H13 27.2620 -8.9019 -0.5883 H 1 noname 0.0535 45 H14 29.0029 -8.7459 -0.2353 H 1 noname 0.0535 46 H15 25.2631 -10.5389 2.3995 H 1 noname 0.1374 47 H16 21.9081 -10.3328 -0.5932 H 1 noname 0.0847 48 H17 22.8860 -4.7969 -2.1759 H 1 noname 0.0629 49 H18 21.0190 -8.5407 -2.1369 H 1 noname 0.0630 50 H19 26.4088 -6.6268 -0.5170 H 1 noname 0.0629 51 H20 23.4959 -3.6069 -0.0730 H 1 noname 0.0629 52 H21 21.1780 -6.2818 -2.9768 H 1 noname 0.0623 53 H22 28.0887 -5.1128 0.2929 H 1 noname 0.0622 54 H23 25.1957 -2.1019 0.7219 H 1 noname 0.0622 55 H24 27.4957 -2.8468 0.9190 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 32 1 5 2 33 1 6 3 5 1 7 3 34 1 8 3 35 1 9 4 6 1 10 4 36 1 11 4 37 1 12 5 6 1 13 5 38 1 14 5 39 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 8 40 1 20 9 11 2 21 9 41 1 22 10 12 1 23 10 13 2 24 11 13 1 25 11 42 1 26 12 14 1 27 13 15 1 28 14 43 1 29 14 44 1 30 14 45 1 31 15 16 1 32 15 46 1 33 16 17 2 34 16 18 1 35 17 19 1 36 18 20 2 37 19 21 2 38 19 22 1 39 20 22 1 40 20 47 1 41 21 23 1 42 21 24 1 43 22 25 2 44 23 26 2 45 23 27 1 46 24 28 2 47 24 48 1 48 25 28 1 49 25 49 1 50 26 29 1 51 26 50 1 52 27 30 2 53 27 51 1 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