@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3251 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 4.9049 -2.8008 0.6996 O.2 1 noname -0.2553 2 C1 5.8270 -3.5137 1.0767 C.2 1 noname 0.1002 3 O2 6.9520 -2.9617 1.5358 O.3 1 noname -0.2078 4 C2 5.6899 -4.8878 1.0577 C.2 1 noname 0.0376 5 C3 7.1100 -1.5415 1.5228 C.3 1 noname 0.0457 6 C4 6.7849 -5.7258 0.7398 C.2 1 noname 0.0743 7 C5 4.4368 -5.4738 1.3438 C.2 1 noname -0.0101 8 O3 7.9940 -5.1537 0.4448 O.3 1 noname -0.1695 9 C6 6.6199 -7.1298 0.7408 C.2 1 noname 0.0480 10 C7 4.2747 -6.8678 1.3278 C.2 1 noname -0.0416 11 C8 8.7040 -5.4326 -0.6931 C.2 1 noname 0.0715 12 O4 7.6629 -7.9489 0.4678 O.3 1 noname -0.2736 13 C9 5.3668 -7.6958 1.0299 C.2 1 noname 0.0001 14 C10 8.1089 -5.5396 -1.9702 C.2 1 noname 0.0574 15 C11 10.0970 -5.5956 -0.5711 C.2 1 noname 0.0574 16 O5 6.7797 -5.3496 -2.1371 O.3 1 noname -0.2718 17 C12 8.8969 -5.8406 -3.0932 C.2 1 noname 0.0196 18 O6 10.6911 -5.4735 0.6379 O.3 1 noname -0.2718 19 C13 10.8801 -5.8986 -1.6991 C.2 1 noname 0.0196 20 C14 10.2909 -6.0316 -2.9752 C.2 1 noname 0.0065 21 C15 11.0610 -6.3605 -4.0772 C.2 1 noname 0.0902 22 O7 10.5939 -6.2914 -5.2072 O.2 1 noname -0.2577 23 O8 12.3150 -6.7905 -3.9181 O.3 1 noname -0.2038 24 C16 12.9230 -7.6015 -4.9271 C.3 1 noname 0.0834 25 C17 12.3570 -9.0265 -4.9461 C.3 1 noname 0.0413 26 C18 14.4071 -7.8254 -4.6291 C.3 1 noname -0.0245 27 N1 11.0838 -9.0685 -5.5731 N.3 1 noname -0.0742 28 C19 13.4370 -9.8225 -5.6891 C.3 1 noname -0.0347 29 C20 14.7671 -9.1565 -5.3070 C.3 1 noname -0.0492 30 C21 10.3257 -10.1855 -5.6620 C.2 1 noname 0.0093 31 O9 10.7857 -11.2655 -5.2230 O.2 1 noname -0.2963 32 C22 9.0276 -10.1365 -6.2200 C.2 1 noname -0.0244 33 C23 8.2985 -8.9263 -6.2620 C.2 1 noname -0.0079 34 C24 8.4225 -11.3055 -6.7360 C.2 1 noname -0.0079 35 C25 7.0034 -8.8843 -6.8080 C.2 1 noname -0.0175 36 C26 7.1274 -11.2655 -7.2810 C.2 1 noname -0.0175 37 C27 6.4163 -10.0533 -7.3180 C.2 1 noname 0.0141 38 O10 5.1712 -10.0073 -7.8400 O.3 1 noname -0.2838 39 H1 8.0870 -1.2875 1.9329 H 1 noname 0.0536 40 H2 7.0439 -1.1685 0.4998 H 1 noname 0.0536 41 H3 6.3339 -1.0745 2.1309 H 1 noname 0.0536 42 H4 3.6337 -4.8827 1.5688 H 1 noname 0.0632 43 H5 3.3646 -7.2788 1.5349 H 1 noname 0.0623 44 H6 7.4499 -8.9049 0.4949 H 1 noname 0.2183 45 H7 5.2498 -8.7088 1.0239 H 1 noname 0.0651 46 H8 6.4637 -5.4456 -3.0591 H 1 noname 0.2183 47 H9 8.4468 -5.9266 -4.0062 H 1 noname 0.0659 48 H10 11.6621 -5.6025 0.6350 H 1 noname 0.2183 49 H11 11.8861 -6.0255 -1.5840 H 1 noname 0.0659 50 H12 12.8280 -7.1414 -5.9131 H 1 noname 0.0626 51 H13 12.2819 -9.3895 -3.9190 H 1 noname 0.0496 52 H14 14.5550 -7.9134 -3.5520 H 1 noname 0.0294 53 H15 15.0091 -7.0053 -5.0221 H 1 noname 0.0294 54 H16 10.7198 -8.2363 -5.9181 H 1 noname 0.1317 55 H17 13.2860 -9.7405 -6.7671 H 1 noname 0.0283 56 H18 13.4230 -10.8715 -5.3901 H 1 noname 0.0283 57 H19 15.3651 -8.9785 -6.2011 H 1 noname 0.0268 58 H20 15.3221 -9.7885 -4.6129 H 1 noname 0.0268 59 H21 8.7005 -8.0642 -5.8899 H 1 noname 0.0631 60 H22 8.9235 -12.1965 -6.7169 H 1 noname 0.0631 61 H23 6.4883 -8.0032 -6.8309 H 1 noname 0.0650 62 H24 6.7053 -12.1175 -7.6490 H 1 noname 0.0650 63 H25 4.8351 -10.8663 -8.1720 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 39 1 8 5 40 1 9 5 41 1 10 6 8 1 11 6 9 1 12 7 10 2 13 7 42 1 14 8 11 1 15 9 12 1 16 9 13 2 17 10 13 1 18 10 43 1 19 11 14 2 20 11 15 1 21 12 44 1 22 13 45 1 23 14 16 1 24 14 17 1 25 15 18 1 26 15 19 2 27 16 46 1 28 17 20 2 29 17 47 1 30 18 48 1 31 19 20 1 32 19 49 1 33 20 21 1 34 21 22 2 35 21 23 1 36 23 24 1 37 24 25 1 38 24 26 1 39 24 50 1 40 25 27 1 41 25 28 1 42 25 51 1 43 26 29 1 44 26 52 1 45 26 53 1 46 27 30 1 47 27 54 1 48 28 29 1 49 28 55 1 50 28 56 1 51 29 57 1 52 29 58 1 53 30 31 2 54 30 32 1 55 32 33 2 56 32 34 1 57 33 35 1 58 33 59 1 59 34 36 2 60 34 60 1 61 35 37 2 62 35 61 1 63 36 37 1 64 36 62 1 65 37 38 1 66 38 63 1 @SUBSTRUCTURE 1 noname 1