@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3244 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.8548 -3.4051 -0.9595 O.2 1 noname -0.2566 2 C1 5.9177 -3.8240 0.1874 C.2 1 noname 0.0985 3 O2 5.8146 -3.0080 1.2364 O.3 1 noname -0.2066 4 C2 6.0897 -5.1680 0.4035 C.2 1 noname 0.0413 5 C3 5.6266 -1.6089 1.0215 C.3 1 noname 0.0539 6 C4 7.3766 -5.7629 0.5005 C.2 1 noname 0.0567 7 C5 4.9346 -5.9659 0.5255 C.2 1 noname -0.0081 8 C6 5.5636 -0.8889 2.3715 C.3 1 noname -0.0409 9 C7 7.4696 -7.1579 0.7145 C.2 1 noname 0.0518 10 C8 8.5456 -5.0219 0.3975 C.2 1 noname 0.1032 11 C9 5.0446 -7.3488 0.7386 C.2 1 noname -0.0186 12 O3 8.6755 -7.7638 0.8246 O.3 1 noname -0.2772 13 C10 6.3105 -7.9428 0.8316 C.2 1 noname 0.0022 14 O4 9.3475 -5.3128 -0.4793 O.2 1 noname -0.2873 15 C11 8.8365 -3.9588 1.2346 C.2 1 noname 0.0530 16 C12 9.1024 -2.6838 0.6906 C.2 1 noname 0.0604 17 C13 8.8445 -4.1158 2.6386 C.2 1 noname 0.0604 18 O5 9.0854 -2.4848 -0.6472 O.3 1 noname -0.2755 19 C14 9.3494 -1.5878 1.5337 C.2 1 noname 0.0193 20 O6 8.6074 -5.3218 3.2046 O.3 1 noname -0.2755 21 C15 9.0874 -3.0138 3.4757 C.2 1 noname 0.0193 22 C16 9.3343 -1.7337 2.9377 C.2 1 noname 0.0281 23 C17 9.5173 -0.6437 3.7688 C.2 1 noname 0.0954 24 O7 9.9633 0.4093 3.3288 O.2 1 noname -0.2571 25 O8 9.1503 -0.7126 5.0508 O.3 1 noname -0.2025 26 C18 8.8212 0.4863 5.7579 C.3 1 noname 0.0970 27 C19 7.5042 1.0914 5.2689 C.3 1 noname 0.0550 28 C20 8.5532 0.2154 7.2449 C.3 1 noname 0.0239 29 N1 7.7001 1.9104 4.1260 N.3 1 noname -0.0732 30 C21 7.0422 1.8514 6.5130 C.3 1 noname 0.0138 31 N2 7.3341 0.9464 7.6300 N.3 1 noname -0.3123 32 C22 6.6931 2.5205 3.4600 C.2 1 noname 0.0096 33 O9 5.5240 2.3946 3.8920 O.2 1 noname -0.2963 34 C23 6.9460 3.2646 2.2840 C.2 1 noname -0.0244 35 C24 8.1410 3.0856 1.5501 C.2 1 noname -0.0079 36 C25 5.9990 4.2006 1.8101 C.2 1 noname -0.0079 37 C26 8.3830 3.8227 0.3781 C.2 1 noname -0.0175 38 C27 6.2390 4.9386 0.6381 C.2 1 noname -0.0175 39 C28 7.4319 4.7507 -0.0787 C.2 1 noname 0.0141 40 O10 7.6689 5.4547 -1.2066 O.3 1 noname -0.2838 41 H1 6.4566 -1.2049 0.4395 H 1 noname 0.0570 42 H2 4.6926 -1.4399 0.4815 H 1 noname 0.0570 43 H3 4.0066 -5.5439 0.4586 H 1 noname 0.0631 44 H4 5.3945 0.1751 2.2065 H 1 noname 0.0254 45 H5 4.7445 -1.2958 2.9655 H 1 noname 0.0254 46 H6 6.5015 -1.0268 2.9065 H 1 noname 0.0254 47 H7 4.2035 -7.9208 0.8246 H 1 noname 0.0623 48 H8 8.6375 -8.7308 0.9706 H 1 noname 0.2182 49 H9 6.3885 -8.9488 0.9876 H 1 noname 0.0650 50 H10 9.2743 -1.5667 -0.9312 H 1 noname 0.2182 51 H11 9.5194 -0.6697 1.1187 H 1 noname 0.0658 52 H12 8.6304 -5.3287 4.1837 H 1 noname 0.2182 53 H13 9.0724 -3.1468 4.4877 H 1 noname 0.0658 54 H14 9.6282 1.2194 5.6779 H 1 noname 0.0640 55 H15 6.7981 0.2884 5.0470 H 1 noname 0.0510 56 H16 8.4011 -0.8505 7.4149 H 1 noname 0.0455 57 H17 9.3981 0.5624 7.8409 H 1 noname 0.0455 58 H18 8.6031 1.9995 3.7800 H 1 noname 0.1318 59 H19 7.6131 2.7745 6.6250 H 1 noname 0.0445 60 H20 5.9761 2.0755 6.4640 H 1 noname 0.0445 61 H21 6.5821 0.2544 7.6270 H 1 noname 0.1223 62 H22 8.8440 2.4117 1.8571 H 1 noname 0.0631 63 H23 5.1249 4.3526 2.3171 H 1 noname 0.0631 64 H24 9.2489 3.6817 -0.1427 H 1 noname 0.0650 65 H25 5.5449 5.6097 0.3082 H 1 noname 0.0650 66 H26 6.9528 6.0748 -1.4596 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 41 1 9 5 42 1 10 6 9 1 11 6 10 1 12 7 11 2 13 7 43 1 14 8 44 1 15 8 45 1 16 8 46 1 17 9 12 1 18 9 13 2 19 10 14 2 20 10 15 1 21 11 13 1 22 11 47 1 23 12 48 1 24 13 49 1 25 15 16 2 26 15 17 1 27 16 18 1 28 16 19 1 29 17 20 1 30 17 21 2 31 18 50 1 32 19 22 2 33 19 51 1 34 20 52 1 35 21 22 1 36 21 53 1 37 22 23 1 38 23 24 2 39 23 25 1 40 25 26 1 41 26 27 1 42 26 28 1 43 26 54 1 44 27 29 1 45 27 30 1 46 27 55 1 47 28 31 1 48 28 56 1 49 28 57 1 50 29 32 1 51 29 58 1 52 30 31 1 53 30 59 1 54 30 60 1 55 31 61 1 56 32 33 2 57 32 34 1 58 34 35 2 59 34 36 1 60 35 37 1 61 35 62 1 62 36 38 2 63 36 63 1 64 37 39 2 65 37 64 1 66 38 39 1 67 38 65 1 68 39 40 1 69 40 66 1 @SUBSTRUCTURE 1 noname 1