Marvin 01190916452D 70 85 0 0 1 0 999 V2000 -0.7847 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 -2.1195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3823 -2.6044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6372 -3.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -3.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -2.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -1.3348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -4.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -1.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -2.6044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0498 -2.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7172 -2.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -3.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -3.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -1.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -4.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 -1.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 2.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4126 2.9196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6675 2.1349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 2.1349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 3.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 4.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 3.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 5.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 2.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 0.5099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6492 1.2945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3166 1.7794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 0.5098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 0.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 1.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -0.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 1.2945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9040 0.5099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7291 0.5099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 1.7794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 1.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 3.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 -0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 2 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 1 0 0 0 6 16 1 1 0 0 0 23 3 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 20 25 2 0 0 0 0 18 26 1 1 0 0 0 17 27 1 1 0 0 0 31 5 2 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 0 0 0 0 34 36 2 0 0 0 0 29 37 1 1 0 0 0 28 38 1 1 0 0 0 45 1 2 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 43 42 1 0 0 0 0 44 45 1 0 0 0 0 46 45 1 0 0 0 0 42 47 2 0 0 0 0 40 48 1 1 0 0 0 39 49 1 1 0 0 0 56 4 2 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 55 56 1 0 0 0 0 57 56 1 0 0 0 0 53 58 2 0 0 0 0 51 59 1 1 0 0 0 50 60 1 1 0 0 0 51 52 1 0 0 0 0 51 57 1 0 0 0 0 57 61 1 0 0 0 0 11 61 1 0 0 0 0 52 62 1 0 0 0 0 10 62 1 0 0 0 0 32 63 1 0 0 0 0 28 32 1 0 0 0 0 50 54 1 0 0 0 0 54 64 1 0 0 0 0 50 55 1 0 0 0 0 55 63 1 0 0 0 0 28 33 1 0 0 0 0 33 64 1 0 0 0 0 41 66 1 0 0 0 0 40 41 1 0 0 0 0 29 35 1 0 0 0 0 35 66 1 0 0 0 0 29 30 1 0 0 0 0 30 65 1 0 0 0 0 40 46 1 0 0 0 0 46 65 1 0 0 0 0 43 68 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 44 67 1 0 0 0 0 18 19 1 0 0 0 0 19 68 1 0 0 0 0 18 24 1 0 0 0 0 24 67 1 0 0 0 0 13 69 1 0 0 0 0 7 13 1 0 0 0 0 17 21 1 0 0 0 0 21 70 1 0 0 0 0 17 22 1 0 0 0 0 22 69 1 0 0 0 0 7 8 1 0 0 0 0 8 70 1 0 0 0 0 M END > CHEBI:51435 > cucurbit[5]uril > 3 > CB[5] > C30H30N20O10 > 830.68800 > 830.24538 > 0 > [H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H] > InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+ > VKSVEHYLRGITRK-QVQDFVARSA-N > 9036846 > 2632103 $$$$