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0 0 0 0 0 0 0 0.6673 -4.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -3.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6673 -2.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -3.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -5.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 -3.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 -2.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 -2.3562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5650 -1.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5292 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 4.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -2.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -4.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -2.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 8 2 0 0 0 0 96 9 1 0 0 0 0 9 10 1 0 0 0 0 97 11 1 0 0 0 0 13 12 1 0 0 0 0 98 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 1 0 0 0 97 16 1 1 0 0 0 24 7 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 17 24 1 0 0 0 0 22 25 1 1 0 0 0 20 26 2 0 0 0 0 18 27 1 1 0 0 0 35 3 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 35 34 1 0 0 0 0 28 35 1 0 0 0 0 33 36 1 1 0 0 0 31 37 2 0 0 0 0 29 38 1 1 0 0 0 42 4 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 40 44 1 0 0 0 0 46 45 1 0 0 0 0 39 46 1 0 0 0 0 46 47 2 0 0 0 0 44 48 1 1 0 0 0 40 49 1 1 0 0 0 53 1 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 55 54 1 0 0 0 0 51 55 1 0 0 0 0 55 56 1 0 0 0 0 57 56 1 0 0 0 0 50 57 1 0 0 0 0 57 58 2 0 0 0 0 55 59 1 1 0 0 0 51 60 1 1 0 0 0 65 2 2 0 0 0 0 93 61 1 0 0 0 0 61 62 1 0 0 0 0 94 63 1 0 0 0 0 65 64 1 0 0 0 0 95 65 1 0 0 0 0 63 66 1 1 0 0 0 61 67 2 0 0 0 0 94 68 1 1 0 0 0 72 5 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 70 74 1 0 0 0 0 76 75 1 0 0 0 0 69 76 1 0 0 0 0 76 77 2 0 0 0 0 74 78 1 1 0 0 0 70 79 1 1 0 0 0 87 6 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 81 85 1 0 0 0 0 87 86 1 0 0 0 0 80 87 1 0 0 0 0 85 88 1 1 0 0 0 83 89 2 0 0 0 0 81 90 1 1 0 0 0 56 92 1 0 0 0 0 21 92 1 0 0 0 0 54 91 1 0 0 0 0 23 91 1 0 0 0 0 98100 1 0 0 0 0 93100 1 0 0 0 0 96 99 1 0 0 0 0 95 99 1 0 0 0 0 94 93 1 0 0 0 0 94 95 1 0 0 0 0 97 96 1 0 0 0 0 97 98 1 0 0 0 0 52101 1 0 0 0 0 51 52 1 0 0 0 0 51 50 1 0 0 0 0 50102 1 0 0 0 0 73101 1 0 0 0 0 74 73 1 0 0 0 0 74 75 1 0 0 0 0 75102 1 0 0 0 0 43103 1 0 0 0 0 44 43 1 0 0 0 0 69104 1 0 0 0 0 70 69 1 0 0 0 0 70 71 1 0 0 0 0 71103 1 0 0 0 0 44 45 1 0 0 0 0 45104 1 0 0 0 0 10105 1 0 0 0 0 11 10 1 0 0 0 0 39106 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 0 0 0 0 41105 1 0 0 0 0 11 12 1 0 0 0 0 12106 1 0 0 0 0 34107 1 0 0 0 0 33 34 1 0 0 0 0 19108 1 0 0 0 0 18 19 1 0 0 0 0 18 17 1 0 0 0 0 17107 1 0 0 0 0 33 32 1 0 0 0 0 32108 1 0 0 0 0 28109 1 0 0 0 0 29 28 1 0 0 0 0 29 30 1 0 0 0 0 30110 1 0 0 0 0 86109 1 0 0 0 0 85 86 1 0 0 0 0 85 84 1 0 0 0 0 84110 1 0 0 0 0 80111 1 0 0 0 0 81 80 1 0 0 0 0 81 82 1 0 0 0 0 82112 1 0 0 0 0 64111 1 0 0 0 0 63 64 1 0 0 0 0 63 62 1 0 0 0 0 62112 1 0 0 0 0 M END > CHEBI:51433 > cucurbit[8]uril > 3 > CB[8] > C48H48N32O16 > 1329.10080 > 1328.39260 > 0 > [H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%23[H])[C@]6([H])[C@@]7%22[H])[C@]8([H])[C@@]9%21[H])[C@]%10([H])[C@@]%11%20[H])[C@]%12([H])[C@@]%13%19[H])[C@]%14([H])[C@@]%15%18[H])[C@]%16([H])[C@@]%173[H] > InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32- > CONWISUOKHSUDR-LBCLZKRDSA-N > 8895183 > 1667104 $$$$