70679355 -OEChem-03282420052D 115118 0 1 0 0 0 0 0999 V2000 6.5422 6.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -0.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6388 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 1.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 5.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 3.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5779 -3.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2207 -1.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2922 -6.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.4617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 4.3627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 6.4700 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6138 0.9731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -0.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 5.3938 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2637 -1.7979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.5111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1886 5.5194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8564 4.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 4.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 4.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6783 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 4.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 5.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 0.2288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2531 4.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 4.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9065 -0.1031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2619 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2171 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9315 -2.5422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1957 1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 4.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6208 -3.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2887 -4.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5063 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8635 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9100 -2.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4848 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8420 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2672 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9780 -5.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1527 1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9350 -4.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6459 -5.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 1.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 5.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 4.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0877 4.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3613 5.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6037 5.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 4.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9764 3.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 3.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 3.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 7.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0886 6.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 6.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 0.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 5.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 5.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8064 1.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7139 -0.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5019 3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0951 4.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1966 1.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6033 0.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7354 -0.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -0.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -1.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9846 5.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3813 5.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 5.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 -2.6701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6570 -1.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0739 -3.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2383 -3.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0923 2.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6709 -0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 -2.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6774 2.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2561 0.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4598 -3.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3714 -5.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7593 1.5939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5417 -4.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4533 -6.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1845 -2.9525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0996 -7.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 29 2 0 0 0 0 3 30 2 0 0 0 0 4 40 1 0 0 0 0 4105 1 0 0 0 0 5 38 2 0 0 0 0 6 42 2 0 0 0 0 7 46 1 0 0 0 0 7108 1 0 0 0 0 8 46 2 0 0 0 0 9 53 1 0 0 0 0 9114 1 0 0 0 0 10 53 2 0 0 0 0 11 61 1 0 0 0 0 11115 1 0 0 0 0 20 12 1 6 0 0 0 12 30 1 0 0 0 0 12 73 1 0 0 0 0 25 13 1 6 0 0 0 13 28 1 0 0 0 0 13 74 1 0 0 0 0 21 14 1 1 0 0 0 14 75 1 0 0 0 0 14 76 1 0 0 0 0 14 77 1 0 0 0 0 15 29 1 0 0 0 0 32 15 1 6 0 0 0 15 81 1 0 0 0 0 16 34 1 0 0 0 0 16 37 1 0 0 0 0 16 86 1 0 0 0 0 36 17 1 1 0 0 0 17 38 1 0 0 0 0 17 89 1 0 0 0 0 18 35 1 0 0 0 0 18 94 1 0 0 0 0 18 95 1 0 0 0 0 18 96 1 0 0 0 0 19 42 1 0 0 0 0 44 19 1 6 0 0 0 19 98 1 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 20 62 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 63 1 0 0 0 0 22 24 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 26 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 27 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 30 1 0 0 0 0 25 33 1 0 0 0 0 25 70 1 0 0 0 0 26 31 1 0 0 0 0 26 37 2 0 0 0 0 27 35 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 31 34 1 0 0 0 0 31 41 2 0 0 0 0 32 38 1 0 0 0 0 32 40 1 0 0 0 0 32 78 1 0 0 0 0 33 46 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 43 2 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 39 1 0 0 0 0 36 42 1 0 0 0 0 36 82 1 0 0 0 0 37 85 1 0 0 0 0 39 45 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 47 1 0 0 0 0 41 92 1 0 0 0 0 43 48 1 0 0 0 0 43 93 1 0 0 0 0 44 49 1 0 0 0 0 44 53 1 0 0 0 0 44 97 1 0 0 0 0 45 51 2 0 0 0 0 45 52 1 0 0 0 0 47 48 2 0 0 0 0 47 99 1 0 0 0 0 48100 1 0 0 0 0 49 50 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 50 56 2 0 0 0 0 50 57 1 0 0 0 0 51 54 1 0 0 0 0 51103 1 0 0 0 0 52 55 2 0 0 0 0 52104 1 0 0 0 0 54 58 2 0 0 0 0 54106 1 0 0 0 0 55 58 1 0 0 0 0 55107 1 0 0 0 0 56 59 1 0 0 0 0 56109 1 0 0 0 0 57 60 2 0 0 0 0 57110 1 0 0 0 0 58111 1 0 0 0 0 59 61 2 0 0 0 0 59112 1 0 0 0 0 60 61 1 0 0 0 0 60113 1 0 0 0 0 M CHG 2 14 1 18 1 M END > 70679355 > 1 > 1470 > 11 > 12 > 24 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzhngY8zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdv7CkbOUcAhm9hHY2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > [(5S)-5-azaniumyl-6-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium > [(2S)-6-ammonio-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]ammonium > [(2S)-6-azaniumyl-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]azanium > [(2S)-6-azaniumyl-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]azanium > [(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]azanium > [(5S)-5-ammonio-6-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-6-keto-hexyl]ammonium > InChI=1S/C42H52N8O11/c43-17-7-6-11-29(44)37(55)46-33(21-36(53)54)40(58)48-32(20-26-22-45-30-12-5-4-10-28(26)30)39(57)50-35(23-51)41(59)47-31(18-24-8-2-1-3-9-24)38(56)49-34(42(60)61)19-25-13-15-27(52)16-14-25/h1-5,8-10,12-16,22,29,31-35,45,51-52H,6-7,11,17-21,23,43-44H2,(H,46,55)(H,47,59)(H,48,58)(H,49,56)(H,50,57)(H,53,54)(H,60,61)/p+2/t29-,31-,32-,33-,34-,35-/m0/s1 > ORAWTQLGAVSURU-LXOXETEGSA-P > -5 > 846.39120457 > C42H54N8O11+2 > 846.9 > C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CCCC[NH3+])[NH3+] > C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])[NH3+] > 332 > 846.39120457 > 2 > 61 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 20 12 6 25 13 6 21 14 5 32 15 6 16 34 8 16 37 8 36 17 5 44 19 6 26 31 8 26 37 8 31 34 8 31 41 8 34 43 8 41 47 8 43 48 8 45 51 8 45 52 8 47 48 8 50 56 8 50 57 8 51 54 8 52 55 8 54 58 8 55 58 8 56 59 8 57 60 8 59 61 8 60 61 8 $$$$