@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3203 71 74 1 SMALL USER_CHARGES @ATOM 1 S1 14.8449 -9.3159 -3.8965 S 1 noname -0.1175 2 O1 14.6689 -10.7858 -4.4744 O.2 1 noname -0.1983 3 O2 16.2079 -8.7469 -3.3055 O.2 1 noname -0.1983 4 N1 14.3789 -8.3829 -5.2154 N.3 1 noname 0.0026 5 C1 13.5979 -9.1658 -2.6985 C.2 1 noname 0.0191 6 C2 14.9268 -7.0979 -5.4554 C.3 1 noname 0.0528 7 C3 12.2429 -9.2128 -3.0755 C.2 1 noname 0.0118 8 C4 13.9359 -9.0258 -1.3395 C.2 1 noname 0.0118 9 C5 13.7848 -6.0789 -5.5863 C.3 1 noname 0.0737 10 C6 15.7548 -7.1139 -6.7573 C.3 1 noname -0.0088 11 C7 11.2329 -9.1218 -2.1014 C.2 1 noname -0.0364 12 C8 12.9278 -8.9388 -0.3634 C.2 1 noname -0.0364 13 O3 13.0358 -6.0108 -4.3703 O.3 1 noname -0.2059 14 C9 16.9077 -8.0358 -6.6892 C.2 1 noname -0.0661 15 C10 11.5769 -8.9898 -0.7454 C.2 1 noname -0.0308 16 C11 11.9828 -5.1918 -4.2913 C.2 1 noname 0.0943 17 C12 17.9777 -7.7717 -5.8102 C.2 1 noname -0.0476 18 C13 16.9527 -9.1907 -7.4972 C.2 1 noname -0.0476 19 O4 11.6527 -4.5427 -5.2762 O.2 1 noname -0.2574 20 C14 11.2687 -5.0827 -3.1103 C.2 1 noname 0.0281 21 C15 19.0716 -8.6517 -5.7352 C.2 1 noname -0.0312 22 C16 18.0456 -10.0706 -7.4232 C.2 1 noname -0.0312 23 C17 11.8027 -5.5667 -1.8983 C.2 1 noname 0.0192 24 C18 9.9907 -4.4827 -3.0852 C.2 1 noname 0.0192 25 C19 19.1056 -9.8016 -6.5401 C.2 1 noname -0.0019 26 C20 11.0806 -5.4606 -0.6963 C.2 1 noname 0.0604 27 C21 9.2647 -4.3727 -1.8862 C.2 1 noname 0.0604 28 O5 20.1585 -10.6455 -6.4611 O.3 1 noname -0.2861 29 O6 11.6326 -5.9536 0.4376 O.3 1 noname -0.2755 30 C22 9.8006 -4.8656 -0.6762 C.2 1 noname 0.0529 31 O7 8.0517 -3.7766 -1.9192 O.3 1 noname -0.2755 32 C23 9.1006 -4.7646 0.5137 C.2 1 noname 0.1032 33 O8 9.6425 -4.2455 1.4787 O.2 1 noname -0.2873 34 C24 7.8356 -5.2975 0.6898 C.2 1 noname 0.0566 35 C25 7.6926 -6.7024 0.7588 C.2 1 noname 0.0518 36 C26 6.6836 -4.4725 0.8048 C.2 1 noname 0.0413 37 O9 8.7685 -7.5154 0.6579 O.3 1 noname -0.2772 38 C27 6.4256 -7.2834 0.9358 C.2 1 noname 0.0021 39 C28 6.7476 -3.0945 0.7358 C.2 1 noname 0.0978 40 C29 5.4176 -5.0754 0.9768 C.2 1 noname -0.0081 41 C30 5.2886 -6.4704 1.0438 C.2 1 noname -0.0187 42 O10 5.9695 -2.4864 0.0129 O.2 1 noname -0.2568 43 O11 7.6295 -2.4314 1.4838 O.3 1 noname -0.2088 44 C31 7.7474 -1.0144 1.3589 C.3 1 noname 0.0457 45 H1 13.7559 -8.7599 -5.8533 H 1 noname 0.1446 46 H2 15.5598 -6.7969 -4.6193 H 1 noname 0.0506 47 H3 11.9919 -9.3158 -4.0594 H 1 noname 0.0639 48 H4 14.9168 -8.9947 -1.0594 H 1 noname 0.0639 49 H5 14.2078 -5.0958 -5.8033 H 1 noname 0.0590 50 H6 13.1288 -6.3738 -6.4072 H 1 noname 0.0590 51 H7 16.1258 -6.1068 -6.9553 H 1 noname 0.0333 52 H8 15.0938 -7.3958 -7.5802 H 1 noname 0.0333 53 H9 10.2519 -9.1537 -2.3784 H 1 noname 0.0623 54 H10 13.1768 -8.8397 0.6205 H 1 noname 0.0623 55 H11 10.8458 -8.9237 -0.0374 H 1 noname 0.0622 56 H12 17.9596 -6.9407 -5.2182 H 1 noname 0.0626 57 H13 16.1856 -9.3957 -8.1381 H 1 noname 0.0626 58 H14 19.8395 -8.4536 -5.0932 H 1 noname 0.0650 59 H15 18.0665 -10.9046 -8.0091 H 1 noname 0.0650 60 H16 12.7246 -6.0046 -1.8862 H 1 noname 0.0658 61 H17 9.5817 -4.1207 -3.9471 H 1 noname 0.0658 62 H18 20.0995 -11.4285 -7.0480 H 1 noname 0.2181 63 H19 12.5145 -6.3625 0.3207 H 1 noname 0.2182 64 H20 7.7727 -3.4536 -2.8021 H 1 noname 0.2182 65 H21 8.5675 -8.4713 0.7359 H 1 noname 0.2182 66 H22 6.3295 -8.2983 0.9859 H 1 noname 0.0650 67 H23 4.5806 -4.4954 1.0549 H 1 noname 0.0631 68 H24 4.3685 -6.8933 1.1709 H 1 noname 0.0623 69 H25 8.5204 -0.6594 2.0409 H 1 noname 0.0536 70 H26 8.0264 -0.7524 0.3370 H 1 noname 0.0536 71 H27 6.8004 -0.5364 1.6109 H 1 noname 0.0536 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 45 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 10 1 11 6 46 1 12 7 11 1 13 7 47 1 14 8 12 2 15 8 48 1 16 9 13 1 17 9 49 1 18 9 50 1 19 10 14 1 20 10 51 1 21 10 52 1 22 11 15 2 23 11 53 1 24 12 15 1 25 12 54 1 26 13 16 1 27 14 17 2 28 14 18 1 29 15 55 1 30 16 19 2 31 16 20 1 32 17 21 1 33 17 56 1 34 18 22 2 35 18 57 1 36 20 23 2 37 20 24 1 38 21 25 2 39 21 58 1 40 22 25 1 41 22 59 1 42 23 26 1 43 23 60 1 44 24 27 2 45 24 61 1 46 25 28 1 47 26 29 1 48 26 30 2 49 27 31 1 50 27 30 1 51 28 62 1 52 29 63 1 53 30 32 1 54 31 64 1 55 32 33 2 56 32 34 1 57 34 35 2 58 34 36 1 59 35 37 1 60 35 38 1 61 36 39 1 62 36 40 2 63 37 65 1 64 38 41 2 65 38 66 1 66 39 42 2 67 39 43 1 68 40 41 1 69 40 67 1 70 41 68 1 71 43 44 1 72 44 69 1 73 44 70 1 74 44 71 1 @SUBSTRUCTURE 1 noname 1