74404652 -OEChem-05142416212D 109112 0 1 0 0 0 0 0999 V2000 13.4064 -3.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6420 5.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3349 1.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3993 1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4244 -1.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 5.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0742 -3.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 7.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 3.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3493 6.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 4.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 1.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6885 2.3976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7600 -2.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3528 3.8862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7851 -5.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8281 -7.1479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7135 -0.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 3.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4099 -5.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1172 -4.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.1387 -4.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9992 3.3481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.8281 -5.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9777 3.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8818 -5.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6850 4.6305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0457 0.7027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.0707 -1.7364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.4279 -3.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3313 4.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8818 -6.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4117 -6.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3563 1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2883 4.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9956 5.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7065 4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 3.2675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0158 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0672 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0492 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 -7.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7636 -4.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1498 -5.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1498 -6.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6205 5.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2668 4.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 2.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 6.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4314 -5.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9312 6.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5775 5.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9097 6.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 2.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 2.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9246 -4.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1182 -3.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5249 -4.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3925 3.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9982 2.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5915 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4924 4.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8531 0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4848 -2.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0818 2.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0317 -6.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1602 3.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1534 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5925 -5.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0207 -7.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3202 0.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5426 5.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 6.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 -4.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5408 0.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2984 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1771 -2.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6559 -1.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9214 -0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8099 3.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 -7.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 1.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 2.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6128 -5.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6128 -7.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0138 5.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6809 4.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9051 -5.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6627 -6.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 6.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1842 5.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1023 6.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 1.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 0.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 3.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 0.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 3.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8240 -5.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6025 -4.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 7.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 4.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 31 2 0 0 0 0 3 34 2 0 0 0 0 4 41 1 0 0 0 0 4100 1 0 0 0 0 5 36 2 0 0 0 0 6 38 2 0 0 0 0 7 45 2 0 0 0 0 8 51 1 0 0 0 0 8107 1 0 0 0 0 9 52 1 0 0 0 0 9108 1 0 0 0 0 10 51 2 0 0 0 0 11 52 2 0 0 0 0 12 61 1 0 0 0 0 12109 1 0 0 0 0 13 23 1 0 0 0 0 13 34 1 0 0 0 0 13 71 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 74 1 0 0 0 0 15 27 1 0 0 0 0 15 31 1 0 0 0 0 15 73 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 75 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 76 1 0 0 0 0 18 28 1 0 0 0 0 18 36 1 0 0 0 0 18 77 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 87 1 0 0 0 0 20 53 1 0 0 0 0 20105 1 0 0 0 0 20106 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 23 65 1 0 0 0 0 24 26 1 0 0 0 0 24 33 2 0 0 0 0 25 35 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 32 1 0 0 0 0 26 40 2 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 27 68 1 0 0 0 0 28 34 1 0 0 0 0 28 41 1 0 0 0 0 28 69 1 0 0 0 0 29 36 1 0 0 0 0 29 42 1 0 0 0 0 29 70 1 0 0 0 0 32 43 2 0 0 0 0 33 72 1 0 0 0 0 35 48 2 0 0 0 0 35 49 1 0 0 0 0 37 51 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 39 44 1 0 0 0 0 39 52 1 0 0 0 0 39 80 1 0 0 0 0 40 46 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 43 47 1 0 0 0 0 43 88 1 0 0 0 0 44 50 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 45 53 1 0 0 0 0 46 47 2 0 0 0 0 46 91 1 0 0 0 0 47 92 1 0 0 0 0 48 54 1 0 0 0 0 48 93 1 0 0 0 0 49 55 2 0 0 0 0 49 94 1 0 0 0 0 50 57 2 0 0 0 0 50 58 1 0 0 0 0 53 95 1 0 0 0 0 53 96 1 0 0 0 0 54 56 2 0 0 0 0 54 97 1 0 0 0 0 55 56 1 0 0 0 0 55 98 1 0 0 0 0 56 99 1 0 0 0 0 57 59 1 0 0 0 0 57101 1 0 0 0 0 58 60 2 0 0 0 0 58102 1 0 0 0 0 59 61 2 0 0 0 0 59103 1 0 0 0 0 60 61 1 0 0 0 0 60104 1 0 0 0 0 M END > 74404652 > 1 > 1540 > 13 > 12 > 22 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzhngY+zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdv7CkbOUcAhm9hHY2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > 3-[[2-[[2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-butanoic acid > 3-[[2-[[2-[[2-[[2-[(2-amino-1-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid > 3-[[2-[[2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid > 3-[[2-[[2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid > 3-[[2-[[2-[2-[[2-(2-azanylethanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid > 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[2-[2-[[2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-keto-butyric acid > InChI=1S/C41H48N8O12/c1-22(44-37(56)30(45-34(52)19-42)17-25-20-43-28-10-6-5-9-27(25)28)36(55)49-33(21-50)40(59)46-29(15-23-7-3-2-4-8-23)38(57)47-31(18-35(53)54)39(58)48-32(41(60)61)16-24-11-13-26(51)14-12-24/h2-14,20,22,29-33,43,50-51H,15-19,21,42H2,1H3,(H,44,56)(H,45,52)(H,46,59)(H,47,57)(H,48,58)(H,49,55)(H,53,54)(H,60,61) > FIDQSSZIKWCMGM-UHFFFAOYSA-N > -3.1 > 844.33916900 > C41H48N8O12 > 844.9 > CC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CN > CC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CN > 332 > 844.33916900 > 0 > 61 > 0 > 6 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 17 32 8 17 33 8 21 22 3 23 25 3 24 26 8 24 33 8 26 32 8 26 40 8 27 37 3 28 41 3 29 42 3 32 43 8 35 48 8 35 49 8 39 44 3 40 46 8 43 47 8 46 47 8 48 54 8 49 55 8 50 57 8 50 58 8 54 56 8 55 56 8 57 59 8 58 60 8 59 61 8 60 61 8 $$$$