@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440135 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 12.8129 -23.4302 -3.4114 S.2 1 noname -0.1033 2 C1 14.4868 -23.0082 -3.5363 C.2 1 noname 0.0249 3 N1 14.8517 -22.4241 -4.7033 N.3 1 noname -0.1705 4 N2 15.3707 -23.2241 -2.5263 N.3 1 noname 0.0534 5 C2 16.0997 -22.0261 -5.0552 C.2 1 noname -0.0346 6 C3 15.1107 -23.8451 -1.3492 C.2 1 noname 0.0628 7 C4 17.2376 -22.8450 -4.8952 C.2 1 noname -0.0283 8 C5 16.2456 -20.7651 -5.6612 C.2 1 noname -0.0283 9 O1 13.9856 -24.3510 -1.1262 O.2 1 noname -0.2863 10 C6 16.1156 -24.0170 -0.3712 C.2 1 noname 0.0559 11 C7 18.5035 -22.3920 -5.3031 C.2 1 noname -0.0235 12 C8 17.5116 -20.3140 -6.0711 C.2 1 noname -0.0235 13 C9 17.4155 -23.5090 -0.2782 C.2 1 noname 0.0648 14 C10 15.9966 -24.8480 0.7377 C.2 1 noname -0.0149 15 C11 18.6504 -21.1180 -5.8900 C.2 1 noname -0.0026 16 N3 17.9885 -24.0749 0.7997 N.2 1 noname -0.2878 17 C12 18.0914 -22.5399 -1.0531 C.2 1 noname -0.0391 18 N4 17.1635 -24.8699 1.4118 N.3 1 noname 0.0085 19 O2 19.8474 -20.6000 -6.2920 O.3 1 noname -0.2781 20 C13 17.4624 -21.3459 -1.4691 C.2 1 noname -0.0173 21 C14 19.4604 -22.7189 -1.3491 C.2 1 noname -0.0173 22 C15 17.4734 -25.5859 2.5428 C.2 1 noname -0.0151 23 C16 21.0873 -21.2819 -6.0829 C.3 1 noname 0.0423 24 C17 18.1773 -20.3699 -2.1850 C.2 1 noname -0.0207 25 C18 20.1723 -21.7439 -2.0661 C.2 1 noname -0.0207 26 C19 18.7664 -25.4858 3.1068 C.2 1 noname -0.0457 27 C20 16.5394 -26.4378 3.1818 C.2 1 noname -0.0457 28 C21 19.5402 -20.5618 -2.4880 C.2 1 noname 0.0145 29 C22 19.1173 -26.2068 4.2619 C.2 1 noname -0.0592 30 C23 16.8854 -27.1607 4.3358 C.2 1 noname -0.0592 31 O3 20.3021 -19.6638 -3.1799 O.3 1 noname -0.2759 32 C24 18.1752 -27.0457 4.8759 C.2 1 noname -0.0807 33 C25 19.8031 -18.3907 -3.5979 C.3 1 noname 0.0423 34 H1 14.1397 -22.2471 -5.3372 H 1 noname 0.1360 35 H2 16.2766 -22.9201 -2.6712 H 1 noname 0.1393 36 H3 17.1475 -23.7740 -4.4821 H 1 noname 0.0640 37 H4 15.4306 -20.1670 -5.8011 H 1 noname 0.0640 38 H5 19.3154 -22.9929 -5.1660 H 1 noname 0.0650 39 H6 17.6045 -19.3930 -6.5000 H 1 noname 0.0650 40 H7 15.1615 -25.3859 0.9708 H 1 noname 0.0822 41 H8 16.4823 -21.1709 -1.2410 H 1 noname 0.0630 42 H9 19.9483 -23.5629 -1.0441 H 1 noname 0.0630 43 H10 21.8983 -20.6629 -6.4669 H 1 noname 0.0535 44 H11 21.2493 -21.4549 -5.0189 H 1 noname 0.0535 45 H12 21.0892 -22.2339 -6.6149 H 1 noname 0.0535 46 H13 17.6993 -19.5188 -2.4800 H 1 noname 0.0650 47 H14 21.1593 -21.8928 -2.2770 H 1 noname 0.0650 48 H15 19.4663 -24.8808 2.6749 H 1 noname 0.0643 49 H16 15.5964 -26.5407 2.8099 H 1 noname 0.0643 50 H17 20.0562 -26.1208 4.6519 H 1 noname 0.0623 51 H18 16.1984 -27.7697 4.7809 H 1 noname 0.0623 52 H19 18.4282 -27.5707 5.7139 H 1 noname 0.0622 53 H20 20.5960 -17.8577 -4.1218 H 1 noname 0.0535 54 H21 18.9571 -18.5157 -4.2748 H 1 noname 0.0535 55 H22 19.4951 -17.8027 -2.7318 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 1 7 4 35 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 36 1 14 8 12 2 15 8 37 1 16 10 13 1 17 10 14 2 18 11 15 2 19 11 38 1 20 12 15 1 21 12 39 1 22 13 16 2 23 13 17 1 24 14 18 1 25 14 40 1 26 15 19 1 27 16 18 1 28 17 20 2 29 17 21 1 30 18 22 1 31 19 23 1 32 20 24 1 33 20 41 1 34 21 25 2 35 21 42 1 36 22 26 2 37 22 27 1 38 23 43 1 39 23 44 1 40 23 45 1 41 24 28 2 42 24 46 1 43 25 28 1 44 25 47 1 45 26 29 1 46 26 48 1 47 27 30 2 48 27 49 1 49 28 31 1 50 29 32 2 51 29 50 1 52 30 32 1 53 30 51 1 54 31 33 1 55 32 52 1 56 33 53 1 57 33 54 1 58 33 55 1 @SUBSTRUCTURE 1 noname 1