@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443924 46 52 1 SMALL USER_CHARGES @ATOM 1 O1 8.5371 -5.5694 -1.4772 O.3 1 noname -0.3598 2 C1 9.7311 -5.2524 -0.9152 C.2 1 noname 0.0607 3 C2 7.6201 -5.4244 -0.4872 C.2 1 noname 0.0986 4 C3 11.0180 -5.2273 -1.4681 C.2 1 noname 0.0954 5 C4 9.5800 -4.9063 0.4248 C.2 1 noname 0.1149 6 C5 8.2270 -5.0143 0.6968 C.2 1 noname 0.1003 7 C6 6.2330 -5.6243 -0.5151 C.2 1 noname 0.0318 8 N1 12.0480 -4.8723 -0.6501 N.2 1 noname -0.2068 9 N2 11.1750 -5.5693 -2.7711 N.3 1 noname 0.0168 10 N3 10.6299 -4.5543 1.2018 N.2 1 noname -0.2097 11 N4 7.5090 -4.8013 1.8229 N.2 1 noname -0.2097 12 C7 5.4649 -5.4063 0.6578 C.2 1 noname 0.0131 13 C8 11.8739 -4.5393 0.6579 C.2 1 noname 0.0652 14 C9 12.3419 -5.6093 -3.4661 C.2 1 noname -0.0297 15 C10 6.1609 -4.9853 1.8239 C.2 1 noname 0.0190 16 C11 4.0519 -5.6043 0.6669 C.2 1 noname -0.0388 17 C12 13.3569 -4.6313 -3.3330 C.2 1 noname -0.0137 18 C13 12.5079 -6.6602 -4.3970 C.2 1 noname -0.0546 19 C14 3.4558 -6.6303 -0.1130 C.2 1 noname -0.0003 20 C15 3.2009 -4.7842 1.4579 C.2 1 noname -0.0419 21 C16 14.5169 -4.7452 -4.1130 C.2 1 noname 0.0297 22 C17 13.6788 -6.7602 -5.1750 C.2 1 noname -0.0188 23 C18 2.0648 -6.8082 -0.0829 C.2 1 noname 0.0355 24 C19 1.8048 -4.9732 1.4770 C.2 1 noname -0.0132 25 O2 15.5918 -3.9382 -4.1409 O.3 1 noname -0.2446 26 C20 14.6748 -5.7872 -5.0130 C.2 1 noname 0.0078 27 O3 1.3217 -7.7162 -0.7389 O.3 1 noname -0.2447 28 C21 1.2568 -5.9982 0.6950 C.2 1 noname 0.0353 29 C22 16.4888 -4.5101 -5.1069 C.3 1 noname 0.1587 30 O4 15.8578 -5.6832 -5.6439 O.3 1 noname -0.2491 31 C23 -0.0392 -7.4612 -0.3568 C.3 1 noname 0.1587 32 O5 -0.0322 -6.3571 0.5621 O.3 1 noname -0.2449 33 H1 5.7930 -5.9163 -1.3881 H 1 noname 0.0658 34 H2 10.3779 -5.8573 -3.2431 H 1 noname 0.1358 35 H3 12.6779 -4.2783 1.2289 H 1 noname 0.1062 36 H4 5.6558 -4.8252 2.6959 H 1 noname 0.0846 37 H5 13.2529 -3.8482 -2.6880 H 1 noname 0.0667 38 H6 11.7738 -7.3612 -4.5100 H 1 noname 0.0640 39 H7 4.0228 -7.2542 -0.6889 H 1 noname 0.0657 40 H8 3.5918 -4.0282 2.0220 H 1 noname 0.0630 41 H9 13.7988 -7.5211 -5.8440 H 1 noname 0.0651 42 H10 1.2047 -4.3771 2.0470 H 1 noname 0.0651 43 H11 16.6818 -3.7931 -5.9059 H 1 noname 0.0892 44 H12 17.4288 -4.7821 -4.6238 H 1 noname 0.0892 45 H13 -0.6302 -7.2061 -1.2378 H 1 noname 0.0892 46 H14 -0.4622 -8.3441 0.1251 H 1 noname 0.0892 @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 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 33 1 14 8 13 2 15 9 14 1 16 9 34 1 17 10 13 1 18 11 15 2 19 12 16 1 20 12 15 1 21 13 35 1 22 14 17 2 23 14 18 1 24 15 36 1 25 16 19 2 26 16 20 1 27 17 21 1 28 17 37 1 29 18 22 2 30 18 38 1 31 19 23 1 32 19 39 1 33 20 24 2 34 20 40 1 35 21 25 1 36 21 26 2 37 22 26 1 38 22 41 1 39 23 27 1 40 23 28 2 41 24 28 1 42 24 42 1 43 25 29 1 44 26 30 1 45 27 31 1 46 28 32 1 47 29 30 1 48 29 43 1 49 29 44 1 50 31 32 1 51 31 45 1 52 31 46 1 @SUBSTRUCTURE 1 noname 1