@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447374 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 33.0923 -5.1982 2.3765 O.2 1 noname -0.2791 2 C1 33.5173 -6.2792 1.9066 C.2 1 noname 0.0927 3 N1 34.0412 -7.2271 2.7646 N.3 1 noname -0.1222 4 C2 33.3672 -6.4671 0.5466 C.2 1 noname 0.0383 5 C3 34.6092 -8.4191 2.3656 C.2 1 noname 0.0250 6 C4 33.9142 -7.0481 4.1867 C.3 1 noname 0.0353 7 C5 33.4012 -5.4651 -0.3392 C.2 1 noname -0.0288 8 C6 34.3771 -9.5670 3.1617 C.2 1 noname 0.0523 9 C7 35.4561 -8.5360 1.2407 C.2 1 noname 0.0179 10 C8 33.0891 -8.2321 4.7217 C.3 1 noname 0.0671 11 C9 33.2641 -5.7030 -1.7542 C.3 1 noname 0.0168 12 O2 33.6891 -9.4769 4.3377 O.3 1 noname -0.2636 13 C10 34.9161 -10.8119 2.7967 C.2 1 noname 0.0348 14 C11 35.9940 -9.7840 0.8607 C.2 1 noname -0.0129 15 N2 34.4591 -5.2320 -2.4871 N.3 1 noname -0.2996 16 C12 35.7110 -10.9279 1.6458 C.2 1 noname 0.0544 17 C13 36.8070 -9.9689 -0.2781 C.2 1 noname 0.0442 18 C14 35.6390 -6.0689 -2.1741 C.3 1 noname -0.0015 19 C15 34.1860 -5.2730 -3.9391 C.3 1 noname -0.0015 20 N3 36.2130 -12.1358 1.2989 N.2 1 noname -0.2502 21 N4 37.2710 -11.2138 -0.5651 N.2 1 noname -0.2406 22 N5 37.1159 -8.9169 -1.0811 N.3 1 noname 0.0056 23 C16 36.8809 -5.5339 -2.9020 C.3 1 noname -0.0403 24 C17 35.3799 -4.7219 -4.7330 C.3 1 noname -0.0403 25 C18 36.9889 -12.2908 0.2029 C.2 1 noname 0.0481 26 C19 37.8549 -9.0058 -2.2080 C.2 1 noname -0.0259 27 C20 36.6419 -5.5359 -4.4169 C.3 1 noname -0.0509 28 C21 37.2328 -9.3038 -3.4360 C.2 1 noname -0.0384 29 C22 39.2368 -8.7468 -2.1680 C.2 1 noname -0.0631 30 C23 37.9907 -9.3527 -4.6239 C.2 1 noname -0.0250 31 C24 39.9967 -8.7977 -3.3489 C.2 1 noname -0.0573 32 C25 37.4127 -9.6237 -5.7579 C.1 1 noname -0.0565 33 C26 39.3767 -9.0987 -4.5739 C.2 1 noname -0.0628 34 C27 36.8807 -9.8716 -6.7979 C.1 1 noname -0.0934 35 H1 33.2342 -7.3891 0.2097 H 1 noname 0.0672 36 H2 33.4091 -6.1211 4.4647 H 1 noname 0.0464 37 H3 34.9021 -7.0531 4.6517 H 1 noname 0.0464 38 H4 33.5351 -4.5310 -0.0312 H 1 noname 0.0591 39 H5 35.6760 -7.7040 0.6928 H 1 noname 0.0648 40 H6 33.0271 -8.1800 5.8087 H 1 noname 0.0585 41 H7 32.0821 -8.1790 4.3067 H 1 noname 0.0585 42 H8 33.0991 -6.7630 -1.9621 H 1 noname 0.0475 43 H9 32.3901 -5.1460 -2.0961 H 1 noname 0.0475 44 H10 34.7370 -11.6309 3.3788 H 1 noname 0.0673 45 H11 35.4560 -7.1009 -2.4750 H 1 noname 0.0430 46 H12 35.8410 -6.0439 -1.1030 H 1 noname 0.0430 47 H13 33.9840 -6.2979 -4.2560 H 1 noname 0.0430 48 H14 33.3140 -4.6569 -4.1640 H 1 noname 0.0430 49 H15 36.7799 -8.0418 -0.8350 H 1 noname 0.1357 50 H16 37.0839 -4.5159 -2.5669 H 1 noname 0.0279 51 H17 37.7419 -6.1609 -2.6700 H 1 noname 0.0279 52 H18 35.5429 -3.6789 -4.4599 H 1 noname 0.0279 53 H19 35.1669 -4.7829 -5.7999 H 1 noname 0.0279 54 H20 37.3579 -13.2097 -0.0430 H 1 noname 0.1062 55 H21 36.5118 -6.5608 -4.7649 H 1 noname 0.0267 56 H22 37.4998 -5.0918 -4.9229 H 1 noname 0.0267 57 H23 36.2258 -9.4787 -3.4549 H 1 noname 0.0652 58 H24 39.6907 -8.5197 -1.2819 H 1 noname 0.0639 59 H25 40.9997 -8.6117 -3.3169 H 1 noname 0.0623 60 H26 39.9446 -9.1286 -5.4239 H 1 noname 0.0635 61 H27 36.4697 -10.0646 -7.5998 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 35 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 36 1 12 6 37 1 13 7 11 1 14 7 38 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 39 1 19 10 12 1 20 10 40 1 21 10 41 1 22 11 15 1 23 11 42 1 24 11 43 1 25 13 16 1 26 13 44 1 27 14 17 2 28 14 16 1 29 15 18 1 30 15 19 1 31 16 20 2 32 17 21 1 33 17 22 1 34 18 23 1 35 18 45 1 36 18 46 1 37 19 24 1 38 19 47 1 39 19 48 1 40 20 25 1 41 21 25 2 42 22 26 1 43 22 49 1 44 23 27 1 45 23 50 1 46 23 51 1 47 24 27 1 48 24 52 1 49 24 53 1 50 25 54 1 51 26 28 2 52 26 29 1 53 27 55 1 54 27 56 1 55 28 30 1 56 28 57 1 57 29 31 2 58 29 58 1 59 30 32 1 60 30 33 2 61 31 33 1 62 31 59 1 63 32 34 3 64 33 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1