@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446322 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 12.3654 -5.3247 -0.8860 O.3 1 noname -0.2638 2 C1 11.2843 -6.1237 -0.6710 C.2 1 noname 0.0397 3 C2 12.2053 -4.1856 -1.7390 C.3 1 noname 0.0598 4 C3 10.6372 -6.1346 0.5810 C.2 1 noname 0.0291 5 C4 10.8172 -6.9597 -1.7030 C.2 1 noname -0.0182 6 C5 13.5694 -3.5225 -2.0200 C.3 1 noname 0.0009 7 N1 11.0712 -5.3455 1.5961 N.2 1 noname -0.2198 8 C6 9.5131 -6.9706 0.7921 C.2 1 noname 0.0234 9 C7 9.7051 -7.7927 -1.4939 C.2 1 noname -0.0463 10 C8 14.5434 -4.5365 -2.6560 C.3 1 noname -0.0003 11 C9 13.3623 -2.3264 -2.9690 C.3 1 noname -0.0565 12 C10 14.1794 -3.0094 -0.7029 C.3 1 noname -0.0565 13 C11 10.5031 -5.2875 2.8292 C.2 1 noname 0.0108 14 C12 8.8890 -6.9425 2.0512 C.2 1 noname -0.0328 15 C13 9.0510 -7.7986 -0.2499 C.2 1 noname -0.0456 16 N2 13.9993 -5.1065 -3.8910 N.3 1 noname -0.3298 17 C14 11.0511 -4.4254 3.8182 C.2 1 noname -0.0584 18 C15 9.3760 -6.1055 3.0672 C.2 1 noname -0.0120 19 N3 12.1271 -3.6073 3.7363 N.3 1 noname -0.1051 20 C16 10.5640 -4.2593 5.1184 C.2 1 noname 0.0334 21 C17 12.2660 -2.9952 4.9354 C.2 1 noname 0.0129 22 C18 12.9881 -3.3632 2.7083 C.2 1 noname -0.0634 23 N4 11.3160 -3.3812 5.7954 N.2 1 noname -0.2185 24 C19 13.3031 -2.0851 5.1834 C.2 1 noname 0.0276 25 C20 14.0491 -2.4591 2.8963 C.2 1 noname -0.0170 26 C21 14.2121 -1.8181 4.1384 C.2 1 noname 0.0526 27 O2 15.2691 -0.9610 4.2575 O.3 1 noname -0.2656 28 C22 15.5741 -0.2830 5.4806 C.3 1 noname 0.0768 29 C23 16.8321 0.5660 5.2786 C.3 1 noname 0.0703 30 O3 17.1381 1.2501 6.4907 O.3 1 noname -0.3821 31 C24 18.2921 2.0852 6.4768 C.3 1 noname 0.0357 32 H1 11.5453 -3.4625 -1.2540 H 1 noname 0.0578 33 H2 11.7583 -4.4835 -2.6891 H 1 noname 0.0578 34 H3 11.2882 -6.9626 -2.6070 H 1 noname 0.0650 35 H4 9.3721 -8.3957 -2.2469 H 1 noname 0.0623 36 H5 14.7363 -5.3475 -1.9529 H 1 noname 0.0431 37 H6 15.4874 -4.0394 -2.8839 H 1 noname 0.0431 38 H7 12.6922 -1.5993 -2.5080 H 1 noname 0.0237 39 H8 12.9252 -2.6684 -3.9080 H 1 noname 0.0237 40 H9 14.3193 -1.8473 -3.1760 H 1 noname 0.0237 41 H10 15.1253 -2.5034 -0.9029 H 1 noname 0.0237 42 H11 13.4943 -2.3083 -0.2248 H 1 noname 0.0237 43 H12 14.3613 -3.8474 -0.0298 H 1 noname 0.0237 44 H13 8.0760 -7.5315 2.2382 H 1 noname 0.0630 45 H14 8.2420 -8.4066 -0.1108 H 1 noname 0.0629 46 H15 13.1702 -5.6415 -3.6239 H 1 noname 0.1184 47 H16 14.6873 -5.7805 -4.2320 H 1 noname 0.1184 48 H17 8.9049 -6.1055 3.9723 H 1 noname 0.0646 49 H18 9.7520 -4.7343 5.5134 H 1 noname 0.0861 50 H19 12.8841 -3.8212 1.8043 H 1 noname 0.0797 51 H20 13.3910 -1.6361 6.0945 H 1 noname 0.0687 52 H21 14.7001 -2.2721 2.1333 H 1 noname 0.0663 53 H22 14.7460 0.3690 5.7646 H 1 noname 0.0596 54 H23 15.7600 -1.0069 6.2757 H 1 noname 0.0596 55 H24 17.6631 -0.0829 5.0006 H 1 noname 0.0590 56 H25 16.6541 1.2891 4.4806 H 1 noname 0.0590 57 H26 18.4081 2.5513 7.4559 H 1 noname 0.0529 58 H27 19.1791 1.4892 6.2568 H 1 noname 0.0529 59 H28 18.1790 2.8633 5.7208 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 32 1 7 3 33 1 8 4 7 2 9 4 8 1 10 5 9 1 11 5 34 1 12 6 10 1 13 6 11 1 14 6 12 1 15 7 13 1 16 8 14 2 17 8 15 1 18 9 15 2 19 9 35 1 20 10 16 1 21 10 36 1 22 10 37 1 23 11 38 1 24 11 39 1 25 11 40 1 26 12 41 1 27 12 42 1 28 12 43 1 29 13 17 1 30 13 18 2 31 14 18 1 32 14 44 1 33 15 45 1 34 16 46 1 35 16 47 1 36 17 19 1 37 17 20 2 38 18 48 1 39 19 21 1 40 19 22 1 41 20 23 1 42 20 49 1 43 21 24 1 44 21 23 2 45 22 25 2 46 22 50 1 47 24 26 2 48 24 51 1 49 25 26 1 50 25 52 1 51 26 27 1 52 27 28 1 53 28 29 1 54 28 53 1 55 28 54 1 56 29 30 1 57 29 55 1 58 29 56 1 59 30 31 1 60 31 57 1 61 31 58 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1