@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444249 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 17.8595 -22.2000 3.2147 O.2 1 noname -0.2733 2 C1 17.8325 -23.4109 2.8918 C.2 1 noname 0.0955 3 N1 18.8624 -24.2228 3.2698 N.3 1 noname -0.1399 4 C2 16.7494 -23.9189 2.1239 C.2 1 noname 0.0015 5 C3 19.9543 -23.8688 3.9989 C.2 1 noname -0.0336 6 C4 15.6605 -23.1268 1.6829 C.2 1 noname 0.0799 7 C5 16.7034 -25.2797 1.7539 C.2 1 noname 0.0521 8 C6 19.8912 -23.0228 5.1268 C.2 1 noname -0.0256 9 C7 21.1952 -24.4217 3.6319 C.2 1 noname -0.0256 10 N2 14.6674 -23.6878 0.9520 N.2 1 noname -0.2371 11 N3 15.5714 -21.8018 1.9560 N.3 1 noname -0.0930 12 N4 15.6784 -25.7777 1.0250 N.2 1 noname -0.2602 13 C8 21.0521 -22.7188 5.8568 C.2 1 noname -0.0229 14 C9 22.3561 -24.1177 4.3629 C.2 1 noname -0.0229 15 C10 14.6564 -24.9956 0.6191 C.2 1 noname 0.0983 16 C11 14.5024 -20.9638 1.5350 C.3 1 noname 0.0129 17 C12 22.2970 -23.2637 5.4779 C.2 1 noname -0.0001 18 N5 13.6554 -25.5316 -0.1028 N.3 1 noname -0.0670 19 C13 14.9103 -19.5018 1.7841 C.3 1 noname -0.0349 20 C14 13.2054 -21.2747 2.3090 C.3 1 noname -0.0349 21 O2 23.4679 -23.0177 6.1379 O.3 1 noname -0.2779 22 C15 12.5474 -24.7705 -0.5577 C.3 1 noname 0.0029 23 C16 13.7883 -18.5459 1.3481 C.3 1 noname -0.0255 24 C17 12.0794 -20.3217 1.8771 C.3 1 noname -0.0255 25 C18 23.5358 -22.1797 7.2959 C.3 1 noname 0.0423 26 C19 11.5764 -25.6604 -1.3466 C.3 1 noname -0.0404 27 C20 12.4923 -18.8608 2.1091 C.3 1 noname 0.0542 28 C21 10.9554 -26.7434 -0.4486 C.3 1 noname -0.0549 29 O3 11.4583 -18.0008 1.6512 O.3 1 noname -0.3930 30 C22 9.9764 -27.6093 -1.2495 C.3 1 noname -0.0653 31 H1 18.8403 -25.1367 2.9519 H 1 noname 0.1374 32 H2 17.4463 -25.9206 2.0320 H 1 noname 0.0849 33 H3 18.9972 -22.6298 5.4239 H 1 noname 0.0640 34 H4 21.2591 -25.0467 2.8270 H 1 noname 0.0640 35 H5 16.2963 -21.3888 2.4500 H 1 noname 0.1299 36 H6 20.9851 -22.1018 6.6659 H 1 noname 0.0650 37 H7 23.2500 -24.5227 4.0820 H 1 noname 0.0650 38 H8 14.3304 -21.0978 0.4641 H 1 noname 0.0468 39 H9 13.6943 -26.4765 -0.3147 H 1 noname 0.1312 40 H10 15.1173 -19.3538 2.8451 H 1 noname 0.0283 41 H11 15.8113 -19.2748 1.2121 H 1 noname 0.0283 42 H12 13.3833 -21.1607 3.3800 H 1 noname 0.0283 43 H13 12.8884 -22.2986 2.1121 H 1 noname 0.0283 44 H14 12.8983 -23.9695 -1.2106 H 1 noname 0.0433 45 H15 12.0223 -24.3305 0.2932 H 1 noname 0.0433 46 H16 14.0893 -17.5188 1.5582 H 1 noname 0.0293 47 H17 13.6173 -18.6538 0.2762 H 1 noname 0.0293 48 H18 11.1834 -20.5407 2.4581 H 1 noname 0.0293 49 H19 11.8634 -20.4757 0.8192 H 1 noname 0.0293 50 H20 24.5687 -22.1436 7.6430 H 1 noname 0.0535 51 H21 23.2108 -21.1677 7.0500 H 1 noname 0.0535 52 H22 22.9098 -22.5836 8.0930 H 1 noname 0.0535 53 H23 12.1093 -26.1324 -2.1725 H 1 noname 0.0279 54 H24 10.7794 -25.0354 -1.7516 H 1 noname 0.0279 55 H25 12.6483 -18.6928 3.1752 H 1 noname 0.0600 56 H26 10.4214 -26.2683 0.3753 H 1 noname 0.0264 57 H27 11.7423 -27.3803 -0.0426 H 1 noname 0.0264 58 H28 10.5963 -18.1327 2.0972 H 1 noname 0.2104 59 H29 10.5023 -28.0992 -2.0694 H 1 noname 0.0230 60 H30 9.1774 -26.9863 -1.6525 H 1 noname 0.0230 61 H31 9.5444 -28.3672 -0.5955 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 2 13 7 32 1 14 8 13 1 15 8 33 1 16 9 14 2 17 9 34 1 18 10 15 2 19 11 16 1 20 11 35 1 21 12 15 1 22 13 17 2 23 13 36 1 24 14 17 1 25 14 37 1 26 15 18 1 27 16 19 1 28 16 20 1 29 16 38 1 30 17 21 1 31 18 22 1 32 18 39 1 33 19 23 1 34 19 40 1 35 19 41 1 36 20 24 1 37 20 42 1 38 20 43 1 39 21 25 1 40 22 26 1 41 22 44 1 42 22 45 1 43 23 27 1 44 23 46 1 45 23 47 1 46 24 27 1 47 24 48 1 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 1 53 26 53 1 54 26 54 1 55 27 29 1 56 27 55 1 57 28 30 1 58 28 56 1 59 28 57 1 60 29 58 1 61 30 59 1 62 30 60 1 63 30 61 1 @SUBSTRUCTURE 1 noname 1