@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3205 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.8963 -0.8785 0.9664 O.2 1 noname -0.2568 2 C1 6.6013 -1.7904 1.3784 C.2 1 noname 0.0978 3 O2 7.5713 -1.5384 2.2635 O.3 1 noname -0.2088 4 C2 6.3803 -3.0844 0.9395 C.2 1 noname 0.0413 5 C3 7.9383 -0.1863 2.5445 C.3 1 noname 0.0457 6 C4 7.4453 -3.9614 0.5945 C.2 1 noname 0.0566 7 C5 5.0492 -3.5464 0.8355 C.2 1 noname -0.0081 8 C6 7.1532 -5.2733 0.1586 C.2 1 noname 0.0518 9 C7 8.7662 -3.5483 0.6546 C.2 1 noname 0.1032 10 C8 4.7712 -4.8513 0.4026 C.2 1 noname -0.0187 11 O3 8.1472 -6.1263 -0.1863 O.3 1 noname -0.2772 12 C9 5.8231 -5.7143 0.0656 C.2 1 noname 0.0021 13 O4 9.0862 -2.6022 -0.0523 O.2 1 noname -0.2873 14 C10 9.7102 -4.0943 1.5166 C.2 1 noname 0.0530 15 C11 11.0252 -4.3402 1.0617 C.2 1 noname 0.0604 16 C12 9.4042 -4.3762 2.8677 C.2 1 noname 0.0604 17 O5 11.3701 -4.1132 -0.2272 O.3 1 noname -0.2755 18 C13 12.0122 -4.8162 1.9427 C.2 1 noname 0.0192 19 O6 8.1672 -4.1552 3.3687 O.3 1 noname -0.2755 20 C14 10.3922 -4.8622 3.7398 C.2 1 noname 0.0192 21 C15 11.7161 -5.0672 3.2998 C.2 1 noname 0.0281 22 C16 12.7001 -5.4601 4.1908 C.2 1 noname 0.0948 23 O7 13.8141 -5.7781 3.7969 O.2 1 noname -0.2573 24 O8 12.4581 -5.4101 5.5029 O.3 1 noname -0.2045 25 C17 13.5370 -5.3620 6.4389 C.3 1 noname 0.0708 26 C18 13.0170 -5.0710 7.8530 C.3 1 noname -0.0103 27 C19 14.2620 -6.7060 6.5870 C.3 1 noname -0.0258 28 C20 14.1810 -5.5229 8.7401 C.3 1 noname -0.0475 29 C21 12.6629 -3.5849 8.0800 C.3 1 noname -0.0225 30 C22 14.7439 -6.7690 8.0440 C.3 1 noname -0.0504 31 C23 11.4309 -3.1869 7.3680 C.2 1 noname -0.0666 32 C24 10.1858 -3.7108 7.7711 C.2 1 noname -0.0479 33 C25 11.4788 -2.2918 6.2801 C.2 1 noname -0.0479 34 C26 9.0077 -3.3527 7.0931 C.2 1 noname -0.0313 35 C27 10.3027 -1.9387 5.5951 C.2 1 noname -0.0313 36 C28 9.0657 -2.4727 6.0002 C.2 1 noname -0.0019 37 O9 7.9326 -2.1727 5.3272 O.3 1 noname -0.2861 38 H1 8.7592 -0.1783 3.2606 H 1 noname 0.0536 39 H2 8.2632 0.3056 1.6266 H 1 noname 0.0536 40 H3 7.0892 0.3526 2.9656 H 1 noname 0.0536 41 H4 4.2722 -2.9293 1.0776 H 1 noname 0.0631 42 H5 3.8051 -5.1723 0.3306 H 1 noname 0.0623 43 H6 7.8431 -7.0062 -0.4922 H 1 noname 0.2182 44 H7 5.6191 -6.6632 -0.2503 H 1 noname 0.0650 45 H8 12.3081 -4.2991 -0.4412 H 1 noname 0.2182 46 H9 12.9601 -4.9641 1.5937 H 1 noname 0.0658 47 H10 8.0821 -4.2852 4.3368 H 1 noname 0.2182 48 H11 10.1461 -5.0432 4.7138 H 1 noname 0.0658 49 H12 14.2550 -4.5890 6.1540 H 1 noname 0.0612 50 H13 12.1569 -5.7089 8.0630 H 1 noname 0.0333 51 H14 13.5659 -7.5240 6.3960 H 1 noname 0.0293 52 H15 15.1029 -6.7670 5.8950 H 1 noname 0.0293 53 H16 14.9479 -4.7469 8.7751 H 1 noname 0.0270 54 H17 13.8379 -5.7549 9.7481 H 1 noname 0.0270 55 H18 12.5179 -3.4148 9.1481 H 1 noname 0.0319 56 H19 13.5069 -2.9728 7.7551 H 1 noname 0.0319 57 H20 14.3559 -7.6699 8.5211 H 1 noname 0.0267 58 H21 15.8329 -6.7659 8.0911 H 1 noname 0.0267 59 H22 10.1357 -4.3598 8.5572 H 1 noname 0.0626 60 H23 12.3728 -1.9068 5.9741 H 1 noname 0.0626 61 H24 8.1127 -3.7437 7.3872 H 1 noname 0.0650 62 H25 10.3497 -1.3057 4.7971 H 1 noname 0.0650 63 H26 8.0666 -1.6596 4.5022 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 38 1 8 5 39 1 9 5 40 1 10 6 8 1 11 6 9 1 12 7 10 2 13 7 41 1 14 8 11 1 15 8 12 2 16 9 13 2 17 9 14 1 18 10 12 1 19 10 42 1 20 11 43 1 21 12 44 1 22 14 15 2 23 14 16 1 24 15 17 1 25 15 18 1 26 16 19 1 27 16 20 2 28 17 45 1 29 18 21 2 30 18 46 1 31 19 47 1 32 20 21 1 33 20 48 1 34 21 22 1 35 22 23 2 36 22 24 1 37 24 25 1 38 25 26 1 39 25 27 1 40 25 49 1 41 26 28 1 42 26 29 1 43 26 50 1 44 27 30 1 45 27 51 1 46 27 52 1 47 28 30 1 48 28 53 1 49 28 54 1 50 29 31 1 51 29 55 1 52 29 56 1 53 30 57 1 54 30 58 1 55 31 32 2 56 31 33 1 57 32 34 1 58 32 59 1 59 33 35 2 60 33 60 1 61 34 36 2 62 34 61 1 63 35 36 1 64 35 62 1 65 36 37 1 66 37 63 1 @SUBSTRUCTURE 1 noname 1