Mrv2104 05252300032D 97 98 0 0 1 0 999 V2000 -9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -2.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 86 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 29 2 0 0 0 0 16 29 1 0 0 0 0 30 17 1 0 0 0 0 32 18 1 0 0 0 0 19 21 1 0 0 0 0 33 19 1 0 0 0 0 20 22 1 0 0 0 0 34 20 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 35 24 1 0 0 0 0 30 25 1 0 0 0 0 25 39 1 0 0 0 0 38 26 1 0 0 0 0 26 54 1 0 0 0 0 36 27 1 0 0 0 0 27 69 1 0 0 0 0 37 28 1 0 0 0 0 28 85 1 0 0 0 0 30 87 1 1 0 0 0 30 70 1 0 0 0 0 31 43 1 0 0 0 0 31 61 1 0 0 0 0 32 88 1 6 0 0 0 32 44 1 0 0 0 0 32 62 1 0 0 0 0 33 89 1 6 0 0 0 33 45 1 0 0 0 0 33 63 1 1 0 0 0 34 90 1 1 0 0 0 34 46 1 0 0 0 0 34 64 1 0 0 0 0 35 91 1 6 0 0 0 35 47 1 0 0 0 0 35 65 1 1 0 0 0 36 92 1 1 0 0 0 36 48 1 0 0 0 0 36 66 1 6 0 0 0 37 93 1 1 0 0 0 37 49 1 0 0 0 0 37 60 1 0 0 0 0 38 94 1 6 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 39 60 2 0 0 0 0 39 72 1 0 0 0 0 40 95 1 6 0 0 0 40 52 1 0 0 0 0 40 67 1 1 0 0 0 41 96 1 6 0 0 0 41 42 1 0 0 0 0 41 50 1 0 0 0 0 41 68 1 0 0 0 0 42 97 1 6 0 0 0 42 51 1 0 0 0 0 42 73 1 0 0 0 0 43 68 2 0 0 0 0 43 74 1 0 0 0 0 44 65 2 0 0 0 0 44 75 1 0 0 0 0 45 62 2 0 0 0 0 45 76 1 0 0 0 0 46 63 2 0 0 0 0 46 77 1 0 0 0 0 47 61 2 0 0 0 0 47 78 1 0 0 0 0 48 64 2 0 0 0 0 48 79 1 0 0 0 0 49 66 2 0 0 0 0 49 80 1 0 0 0 0 50 67 2 0 0 0 0 50 81 1 0 0 0 0 51 82 2 0 0 0 0 51 83 1 0 0 0 0 52 84 2 0 0 0 0 52 85 1 0 0 0 0 53 57 2 0 0 0 0 53 58 1 0 0 0 0 53 59 1 0 0 0 0 M END > NP0333975 > NP-MRD > [H]\C(C)=C1/N=C(O)\[C@]([H])(CC2=CC=CC=C2)\N=C(O)/[C@]([H])(CCCNC(N)=N)\N=C(O)\[C@]([H])(CCN)\N=C(O)\[C@@]([H])(CCN)\N=C(O)\[C@@]([H])(CO)\N=C(O)/[C@]([H])(COC(=O)[C@@]([H])(\N=C(O)\[C@@]([H])(/N=C/1\O)[C@]([H])(O)C(O)=O)[C@]([H])(O)CCl)\N=C(/O)C[C@@]([H])(O)CCCCCCCCC > InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4+/t30-,32-,33-,34+,35-,36+,37-,38+,40-,41-,42-/m0/s1 > ZQVJBRJGDVZANE-UYFKPPDASA-N > C53H85ClN14O17 > 1225.79 > 1224.590565 > 30 > 170 > 124.94216176661298 > 0 > 19 > 0 > 0 > (2S)-2-[(3S,4Z,6S,7Z,9E,10E,12S,13E,15S,16Z,18S,19Z,21R,22Z,24R,25E,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(Z)-[(3S)-1,3-dihydroxydodecylidene]amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid > -0.43052063256853096 > 0 > 2 > 3 > 2.7483801608309237 > 2.2886405505791574 > 11.905992713017817 > 551.7700000000003 > 318.3634999999998 > 26 > 0 > (S)-[(3S,4Z,6S,7Z,9E,10E,12S,13E,15S,16Z,18S,19Z,21R,22Z,24R,25E,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(Z)-[(3S)-1,3-dihydroxydodecylidene]amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid > 0 > NP0333975 > Syringomycin $$$$