788 -OEChem-05052411542D 107110 0 0 0 0 0 0 0999 V2000 11.4032 6.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8950 6.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 3.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3127 5.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 3.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 5.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 6.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0033 5.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -1.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4210 5.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9100 0.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0653 -4.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3277 0.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3711 -4.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -6.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 -6.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6262 2.2766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3273 0.8340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0248 4.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -1.7545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8171 2.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1262 3.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6582 1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4352 2.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1262 3.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 1.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3862 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1294 3.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 4.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1075 3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7139 4.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 -1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6075 3.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9384 4.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5143 2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 4.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 -3.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6020 3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3372 -2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 5.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5088 1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3072 5.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 -4.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9561 5.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -4.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0088 4.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9155 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -5.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 3.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2465 2.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 2.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8748 2.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6262 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9439 0.8989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 4.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 5.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6647 -1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 -0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 -1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -0.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1446 4.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2279 4.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 1.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4879 4.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9127 1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5575 1.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 4.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7147 3.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 0.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 0.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5588 3.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2036 3.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -1.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -2.8972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 5.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4749 6.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1104 2.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4655 2.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5260 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9926 -2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -4.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 -4.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -4.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -4.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5321 6.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6428 6.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 2.8604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 5.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2555 5.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1622 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5260 -3.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -6.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 99 1 0 0 0 0 2 52 1 0 0 0 0 2100 1 0 0 0 0 3 54 1 0 0 0 0 3101 1 0 0 0 0 4 52 2 0 0 0 0 5 54 2 0 0 0 0 6 55 1 0 0 0 0 6102 1 0 0 0 0 7 56 1 0 0 0 0 7103 1 0 0 0 0 8 55 2 0 0 0 0 9 58 1 0 0 0 0 9104 1 0 0 0 0 10 56 2 0 0 0 0 11 58 2 0 0 0 0 12 59 1 0 0 0 0 12105 1 0 0 0 0 13 60 1 0 0 0 0 13106 1 0 0 0 0 14 59 2 0 0 0 0 15 60 2 0 0 0 0 16 61 1 0 0 0 0 16107 1 0 0 0 0 17 61 2 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 66 1 0 0 0 0 19 25 1 0 0 0 0 19 30 1 0 0 0 0 19 67 1 0 0 0 0 20 32 1 0 0 0 0 20 41 1 0 0 0 0 20 78 1 0 0 0 0 21 39 1 0 0 0 0 21 48 1 0 0 0 0 21 87 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 25 28 2 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 33 43 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 39 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 40 1 0 0 0 0 35 42 1 0 0 0 0 36 45 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 52 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 54 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 44 2 0 0 0 0 40 41 2 0 0 0 0 40 47 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 55 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 46 1 0 0 0 0 44 51 1 0 0 0 0 45 56 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 46 48 2 0 0 0 0 46 53 1 0 0 0 0 47 58 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 48 88 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 50 59 1 0 0 0 0 50 91 1 0 0 0 0 50 92 1 0 0 0 0 51 60 1 0 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 53 57 1 0 0 0 0 53 95 1 0 0 0 0 53 96 1 0 0 0 0 57 61 1 0 0 0 0 57 97 1 0 0 0 0 57 98 1 0 0 0 0 M END > 788 > 1 > 1600 > 17 > 13 > 27 > AAADcfB/vgAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHgAQCAAADAjhngYsiJLJkgCoAxT3TASCgCAxACAA2aE4TJgKNnLA1ZGEcAhk0AHY2Ae8/fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid > 3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid > 3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid > 3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid > 3-[5-[[5-[[5-[[5-(hydroxymethyl)-4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-hydroxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoic acid > 3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methylol-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propionic acid > InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61) > WDFJYRZCZIUBPR-UHFFFAOYSA-N > -0.9 > 854.28579601 > C40H46N4O17 > 854.8 > C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O > C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O > 382 > 854.28579601 > 0 > 61 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 18 22 8 18 26 8 19 25 8 19 30 8 20 32 8 20 41 8 21 39 8 21 48 8 22 24 8 24 27 8 25 28 8 26 27 8 28 29 8 29 30 8 32 35 8 35 40 8 39 44 8 40 41 8 44 46 8 46 48 8 $$$$