@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3249 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 6.6115 -3.9980 -0.2604 O.2 1 noname -0.2547 2 C1 6.5475 -4.6060 0.7976 C.2 1 noname 0.1049 3 O2 6.6675 -3.9849 1.9696 O.3 1 noname -0.1863 4 C2 6.3575 -5.9639 0.7876 C.2 1 noname 0.0414 5 C3 6.9924 -2.5959 1.9997 C.3 1 noname 0.1649 6 C4 7.4414 -6.8829 0.8256 C.2 1 noname 0.0572 7 C5 5.0325 -6.4399 0.7427 C.2 1 noname -0.0074 8 O3 7.2054 -2.2279 3.3627 O.3 1 noname -0.1876 9 C6 7.1604 -8.2698 0.8147 C.2 1 noname 0.0519 10 C7 8.7663 -6.4718 0.8747 C.2 1 noname 0.1033 11 C8 4.7704 -7.8178 0.7317 C.2 1 noname -0.0185 12 C9 7.7163 -1.0339 3.6477 C.2 1 noname 0.1464 13 O4 8.1603 -9.1808 0.8648 O.3 1 noname -0.2772 14 C10 5.8343 -8.7318 0.7677 C.2 1 noname 0.0028 15 O5 9.5193 -6.8248 -0.0231 O.2 1 noname -0.2873 16 C11 9.2663 -5.6608 1.8797 C.2 1 noname 0.0530 17 O6 8.1703 -0.3058 2.7788 O.2 1 noname -0.2532 18 C12 7.7793 -0.6249 5.0187 C.3 1 noname 0.0221 19 C13 9.8872 -4.4348 1.5578 C.2 1 noname 0.0604 20 C14 9.1282 -6.0158 3.2387 C.2 1 noname 0.0604 21 O7 10.0262 -4.0478 0.2688 O.3 1 noname -0.2755 22 C15 10.3222 -3.5677 2.5738 C.2 1 noname 0.0193 23 O8 8.5622 -7.1927 3.5947 O.3 1 noname -0.2755 24 C16 9.5632 -5.1428 4.2497 C.2 1 noname 0.0193 25 C17 10.1511 -3.8977 3.9348 C.2 1 noname 0.0281 26 C18 10.5231 -3.0087 4.9298 C.2 1 noname 0.0954 27 O9 10.3471 -3.2856 6.1088 O.2 1 noname -0.2571 28 O10 10.9881 -1.7987 4.6039 O.3 1 noname -0.2025 29 C19 11.3580 -0.8566 5.6159 C.3 1 noname 0.0970 30 C20 12.6899 -1.1936 6.2889 C.3 1 noname 0.0550 31 C21 11.6140 0.5283 5.0089 C.3 1 noname 0.0239 32 N1 12.5239 -2.1255 7.3479 N.3 1 noname -0.0732 33 C22 13.1489 0.1903 6.7509 C.3 1 noname 0.0138 34 N2 12.8189 1.0903 5.6410 N.3 1 noname -0.3123 35 C23 13.5468 -2.6115 8.0879 C.2 1 noname 0.0096 36 O11 14.7048 -2.1864 7.8690 O.2 1 noname -0.2963 37 C24 13.3208 -3.5914 9.0829 C.2 1 noname -0.0244 38 C25 14.2677 -3.8054 10.1099 C.2 1 noname -0.0079 39 C26 12.1518 -4.3854 9.0710 C.2 1 noname -0.0079 40 C27 14.0517 -4.7823 11.0970 C.2 1 noname -0.0175 41 C28 11.9337 -5.3633 10.0580 C.2 1 noname -0.0175 42 C29 12.8847 -5.5622 11.0720 C.2 1 noname 0.0141 43 O12 12.6826 -6.4992 12.0260 O.3 1 noname -0.2838 44 H1 7.8984 -2.4179 1.4177 H 1 noname 0.0894 45 H2 6.1724 -2.0099 1.5817 H 1 noname 0.0894 46 H3 4.2494 -5.7828 0.7187 H 1 noname 0.0631 47 H4 3.8084 -8.1547 0.6998 H 1 noname 0.0623 48 H5 7.8662 -10.1147 0.8538 H 1 noname 0.2182 49 H6 5.6413 -9.7327 0.7628 H 1 noname 0.0650 50 H7 8.2922 0.3341 5.1057 H 1 noname 0.0336 51 H8 6.7673 -0.5298 5.4128 H 1 noname 0.0336 52 H9 8.3192 -1.3748 5.5958 H 1 noname 0.0336 53 H10 10.4541 -3.1757 0.1449 H 1 noname 0.2182 54 H11 10.7421 -2.6737 2.3139 H 1 noname 0.0658 55 H12 8.5252 -7.3547 4.5598 H 1 noname 0.2182 56 H13 9.4351 -5.4127 5.2258 H 1 noname 0.0658 57 H14 10.5700 -0.7646 6.3669 H 1 noname 0.0640 58 H15 13.3849 -1.5826 5.5430 H 1 noname 0.0510 59 H16 11.7799 0.4453 3.9340 H 1 noname 0.0455 60 H17 10.7579 1.1773 5.1940 H 1 noname 0.0455 61 H18 11.6299 -2.4615 7.5189 H 1 noname 0.1318 62 H19 12.5979 0.4914 7.6439 H 1 noname 0.0445 63 H20 14.2198 0.2043 6.9520 H 1 noname 0.0445 64 H21 13.5718 0.9734 4.9590 H 1 noname 0.1223 65 H22 15.1227 -3.2474 10.1480 H 1 noname 0.0631 66 H23 11.4488 -4.2634 8.3410 H 1 noname 0.0631 67 H24 14.7437 -4.9243 11.8340 H 1 noname 0.0650 68 H25 11.0847 -5.9283 10.0330 H 1 noname 0.0650 69 H26 11.8416 -6.9941 11.9431 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 8 1 8 5 44 1 9 5 45 1 10 6 9 1 11 6 10 1 12 7 11 2 13 7 46 1 14 8 12 1 15 9 13 1 16 9 14 2 17 10 15 2 18 10 16 1 19 11 14 1 20 11 47 1 21 12 17 2 22 12 18 1 23 13 48 1 24 14 49 1 25 16 19 2 26 16 20 1 27 18 50 1 28 18 51 1 29 18 52 1 30 19 21 1 31 19 22 1 32 20 23 1 33 20 24 2 34 21 53 1 35 22 25 2 36 22 54 1 37 23 55 1 38 24 25 1 39 24 56 1 40 25 26 1 41 26 27 2 42 26 28 1 43 28 29 1 44 29 30 1 45 29 31 1 46 29 57 1 47 30 32 1 48 30 33 1 49 30 58 1 50 31 34 1 51 31 59 1 52 31 60 1 53 32 35 1 54 32 61 1 55 33 34 1 56 33 62 1 57 33 63 1 58 34 64 1 59 35 36 2 60 35 37 1 61 37 38 2 62 37 39 1 63 38 40 1 64 38 65 1 65 39 41 2 66 39 66 1 67 40 42 2 68 40 67 1 69 41 42 1 70 41 68 1 71 42 43 1 72 43 69 1 @SUBSTRUCTURE 1 noname 1