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0 0 -1.7125 7.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -3.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -3.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 10.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2500 4.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 -9.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 3.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 10.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -8.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 1.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 8.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 4.7561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -5.9609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -3.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -5.9609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -4.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 6.1851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -4.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -3.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -8.1043 0.0000 O 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3.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 9.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 6.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -5.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 -2.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -4.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -6.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 7.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -2.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -4.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 8 7 2 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 5 1 0 0 0 0 16 6 2 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 19 9 1 0 0 0 0 20 10 1 0 0 0 0 21 11 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 30 26 1 0 0 0 0 38 1 1 0 0 0 0 38 2 1 0 0 0 0 39 15 2 0 0 0 0 39 16 1 0 0 0 0 39 32 1 0 0 0 0 40 22 2 0 0 0 0 40 23 1 0 0 0 0 40 31 1 0 0 0 0 41 33 1 0 0 0 0 41 34 2 0 0 0 0 42 24 2 0 0 0 0 42 25 1 0 0 0 0 43 17 2 0 0 0 0 43 41 1 0 0 0 0 44 35 1 0 0 0 0 45 18 2 0 0 0 0 45 43 1 0 0 0 0 46 19 1 0 0 0 0 47 20 1 0 0 0 0 48 21 1 0 0 0 0 49 26 1 0 0 0 0 50 31 1 0 0 0 0 51 33 1 0 0 0 0 52 36 1 0 0 0 0 53 32 1 0 0 0 0 54 37 1 0 0 0 0 55 38 1 0 0 0 0 46 56 1 0 0 0 0 44 57 1 0 0 0 0 47 58 1 0 0 0 0 48 59 1 0 0 0 0 50 60 1 0 0 0 0 51 61 1 0 0 0 0 52 62 1 0 0 0 0 53 63 1 0 0 0 0 55 64 1 0 0 0 0 49 65 1 0 0 0 0 66 27 1 0 0 0 0 67 28 1 0 0 0 0 68 29 1 0 0 0 0 44 69 1 0 0 0 0 70 56 2 0 0 0 0 71 34 1 0 0 0 0 71 45 1 0 0 0 0 72 35 1 4 0 0 0 72 54 2 0 0 0 0 46 73 1 0 0 0 0 73 62 2 0 0 0 0 47 74 1 0 0 0 0 74 57 2 0 0 0 0 48 75 1 0 0 0 0 75 61 2 0 0 0 0 49 76 1 0 0 0 0 76 64 2 0 0 0 0 51 77 1 0 0 0 0 77 60 2 0 0 0 0 50 78 1 0 0 0 0 78 63 2 0 0 0 0 52 79 1 0 0 0 0 79 58 2 0 0 0 0 55 80 1 0 0 0 0 80 59 2 0 0 0 0 81 3 1 0 0 0 0 53 81 1 0 0 0 0 81 65 1 0 0 0 0 82 42 1 0 0 0 0 83 54 1 0 0 0 0 84 56 1 0 0 0 0 57 85 1 4 0 0 0 58 86 1 4 0 0 0 59 87 1 4 0 0 0 60 88 1 4 0 0 0 61 89 1 4 0 0 0 62 90 1 4 0 0 0 63 91 1 4 0 0 0 64 92 1 4 0 0 0 93 65 2 0 0 0 0 94 36 1 0 0 0 0 95 30 1 0 0 0 0 95 37 1 0 0 0 0 97 96 1 0 0 0 0 98 97 1 0 0 0 0 99 97 1 0 0 0 0 100 97 1 0 0 0 0 101 96 2 0 0 0 0 102 96 1 0 0 0 0 44103 1 6 0 0 0 46104 1 6 0 0 0 47105 1 6 0 0 0 48106 1 6 0 0 0 49107 1 6 0 0 0 50108 1 6 0 0 0 51109 1 1 0 0 0 52110 1 1 0 0 0 53111 1 6 0 0 0 55112 1 6 0 0 0 M END > DBSALT002625 > drugbank > OC(=O)C(F)(F)F.[H][C@](N)(CN=C(O)CSCC[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCCN)N=C(O)[C@@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@]([H])(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CCCCN)C(O)=N > InChI=1S/C65H96N16O12S2.C2HF3O2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68;3-2(4,5)1(6)7/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87);(H,6,7)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-;/m0./s1 > ULBLQSNGKAZIES-KTABZWLNSA-N > C67H97F3N16O14S2 > 1471.73 > 1470.676368704 > 26 > 199 > 144.81231592812298 > 0 > 18 > 0 > 0 > (2S)-6-amino-N-[(1R)-1-{[(1S)-5-amino-1-(C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-2-{[(2S)-2-amino-3-{[2-({2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-6,9,12,15,18-pentahydroxy-8-[(4-hydroxyphenyl)methyl]-11-[(1H-indol-3-yl)methyl]-4-methyl-3-oxo-17-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),6,9,12,15-pentaen-2-yl]ethyl}sulfanyl)-1-hydroxyethylidene]amino}-1-hydroxypropylidene]amino}hexanimidic acid; trifluoroacetic acid > 2.00 > 6.216391679000001 > -4.94 > 1 > 5 > 2 > 3.3984655843738873 > 2.99313698678544 > 497.8000000000003 > 377.4297999999999 > 35 > 0 > 1.56e-02 g/l > depreotide; trifluoroacetic acid > 0 > DBSALT002625 > Depreotide trifluoroacetate > DB11628 > Depreotide > 951756-09-5 > 41103DW4UG $$$$