66549227 -OEChem-04262402152D 131134 0 1 0 0 0 0 0999 V2000 12.7942 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1244 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3256 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3256 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5936 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5263 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2194 0.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2583 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2583 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5936 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6603 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6912 0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3923 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7127 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8864 1.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3590 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4020 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0484 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1917 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0698 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1917 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4596 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3256 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4596 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5936 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7276 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9955 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9955 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8723 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2708 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3923 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7586 2.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6030 0.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1803 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7817 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9657 -0.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7953 -1.2733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4624 -2.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6547 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8772 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8626 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8117 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1917 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5717 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9227 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7214 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8490 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2476 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1305 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1261 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3290 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3256 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3985 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 36 2 0 0 0 0 3 37 2 0 0 0 0 4 46 2 0 0 0 0 5 47 2 0 0 0 0 6 52 2 0 0 0 0 7 58 2 0 0 0 0 8 61 1 0 0 0 0 8120 1 0 0 0 0 9 61 2 0 0 0 0 10 62 1 0 0 0 0 10123 1 0 0 0 0 11 68 1 0 0 0 0 11126 1 0 0 0 0 12 65 2 0 0 0 0 13 70 2 0 0 0 0 14 72 1 0 0 0 0 14131 1 0 0 0 0 26 15 1 1 0 0 0 15 36 1 0 0 0 0 15 77 1 0 0 0 0 29 16 1 6 0 0 0 16 30 1 0 0 0 0 16 78 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 83 1 0 0 0 0 33 18 1 6 0 0 0 18 46 1 0 0 0 0 18 88 1 0 0 0 0 19 37 1 0 0 0 0 41 19 1 1 0 0 0 19 89 1 0 0 0 0 20 47 1 0 0 0 0 51 20 1 6 0 0 0 20100 1 0 0 0 0 44 21 1 1 0 0 0 21 58 1 0 0 0 0 21103 1 0 0 0 0 22 52 1 0 0 0 0 22111 1 0 0 0 0 22112 1 0 0 0 0 57 23 1 6 0 0 0 23 65 1 0 0 0 0 23115 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24124 1 0 0 0 0 71 25 1 6 0 0 0 25129 1 0 0 0 0 25130 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 73 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 31 1 0 0 0 0 28 35 2 0 0 0 0 29 32 1 0 0 0 0 29 37 1 0 0 0 0 29 76 1 0 0 0 0 31 34 1 0 0 0 0 31 39 2 0 0 0 0 32 40 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 36 1 0 0 0 0 33 38 1 0 0 0 0 33 81 1 0 0 0 0 34 42 2 0 0 0 0 35 82 1 0 0 0 0 38 52 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 43 1 0 0 0 0 39 86 1 0 0 0 0 40 48 2 0 0 0 0 40 49 1 0 0 0 0 41 47 1 0 0 0 0 41 50 1 0 0 0 0 41 87 1 0 0 0 0 42 45 1 0 0 0 0 42 90 1 0 0 0 0 43 45 2 0 0 0 0 43 91 1 0 0 0 0 44 46 1 0 0 0 0 44 54 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 48 55 1 0 0 0 0 48 94 1 0 0 0 0 49 56 2 0 0 0 0 49 95 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 50 98 1 0 0 0 0 51 53 1 0 0 0 0 51 61 1 0 0 0 0 51 99 1 0 0 0 0 53 60 1 0 0 0 0 53101 1 0 0 0 0 53102 1 0 0 0 0 54104 1 0 0 0 0 54105 1 0 0 0 0 54106 1 0 0 0 0 55 59 2 0 0 0 0 55107 1 0 0 0 0 56 59 1 0 0 0 0 56108 1 0 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 57109 1 0 0 0 0 59110 1 0 0 0 0 60 63 2 0 0 0 0 60 64 1 0 0 0 0 62113 1 0 0 0 0 62114 1 0 0 0 0 63 66 1 0 0 0 0 63116 1 0 0 0 0 64 67 2 0 0 0 0 64117 1 0 0 0 0 65 69 1 0 0 0 0 66 68 2 0 0 0 0 66118 1 0 0 0 0 67 68 1 0 0 0 0 67119 1 0 0 0 0 69121 1 0 0 0 0 69122 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71125 1 0 0 0 0 72127 1 0 0 0 0 72128 1 0 0 0 0 M END > 66549227 > 1 > 1900 > 15 > 15 > 27 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzhngY+zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdv7C0bOUcAhm9hHY2AedyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid > InChI=1S/C47H59N11O14/c1-24(53-46(70)37(23-60)54-39(63)21-51-42(66)31(48)22-59)40(64)55-35(19-38(49)62)45(69)57-34(18-28-20-50-32-11-7-6-10-30(28)32)44(68)56-33(16-26-8-4-3-5-9-26)43(67)52-25(2)41(65)58-36(47(71)72)17-27-12-14-29(61)15-13-27/h3-15,20,24-25,31,33-37,50,59-61H,16-19,21-23,48H2,1-2H3,(H2,49,62)(H,51,66)(H,52,67)(H,53,70)(H,54,63)(H,55,64)(H,56,68)(H,57,69)(H,58,65)(H,71,72)/t24-,25-,31-,33-,34-,35-,36-,37-/m0/s1 > LRFDXEQAAYKPRK-PXSJHXGCSA-N > -4.8 > 1001.42429560 > C47H59N11O14 > 1002.0 > CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CO)N > C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)N > 416 > 1001.42429560 > 0 > 72 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 26 15 5 29 16 6 17 34 8 17 35 8 33 18 6 41 19 5 51 20 6 44 21 5 57 23 6 71 25 6 28 31 8 28 35 8 31 34 8 31 39 8 34 42 8 39 43 8 40 48 8 40 49 8 42 45 8 43 45 8 48 55 8 49 56 8 55 59 8 56 59 8 60 63 8 60 64 8 63 66 8 64 67 8 66 68 8 67 68 8 $$$$