Ketcher 09181915322D 1 1.00000 0.00000 0 129136 0 1 0 999 V2000 5.7210 -13.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -13.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 -14.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -13.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -15.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5829 -15.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -14.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -13.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 -16.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -15.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -13.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 -13.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1482 -11.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 -12.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 -11.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 -11.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2945 -13.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0101 -13.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 -10.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4326 -11.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2945 -14.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 -12.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8638 -9.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1441 -9.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -11.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8596 -8.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7216 -10.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1441 -8.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 -10.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -11.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7174 -8.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0018 -8.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 -8.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5709 -7.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 -8.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4245 -7.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5709 -6.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2863 -7.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4203 -8.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4329 -5.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2905 -6.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1442 -7.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1484 -5.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7123 -5.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8478 -6.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -18.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -18.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -19.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -18.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -19.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -19.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -19.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -18.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 -20.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -19.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -18.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -18.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -16.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -17.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -16.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -17.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 -17.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -16.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -18.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -17.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -16.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -16.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0069 -6.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8656 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7243 -6.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5830 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4415 -6.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3001 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1589 -6.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0173 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8761 -6.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8764 -7.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0179 -7.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0181 -8.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1596 -9.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1600 -10.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3016 -10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3017 -11.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4434 -12.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4436 -13.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7243 -7.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8656 -4.8638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7243 -4.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5830 -4.8638 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 17.7243 -3.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8688 -12.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8685 -11.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7274 -13.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -17.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -16.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 -17.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6510 -16.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1468 -16.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1468 -15.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1385 -15.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6341 -16.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1384 -16.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6342 -14.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6257 -16.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6341 -17.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6510 -17.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0024 -17.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 -16.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 -18.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 -18.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8451 -16.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -17.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 -19.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -19.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7037 -16.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5334 -18.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8170 -15.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -14.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -13.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -13.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 -16.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7209 -14.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -15.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5627 -16.4966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4499 -17.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3253 -16.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4495 -18.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3022 -13.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1607 -13.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 6 0 0 4 7 1 0 0 0 4 8 1 1 0 0 5 9 1 1 0 0 7 10 1 1 0 0 8 11 1 0 0 0 5 7 1 0 0 0 1 12 1 1 0 0 13 15 1 1 0 0 13 16 1 0 0 0 14 17 1 0 0 0 14 18 1 6 0 0 19 15 1 1 0 0 16 20 1 0 0 0 17 21 1 1 0 0 17 22 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 25 1 1 0 0 22 12 1 6 0 0 23 26 1 0 0 0 23 27 1 6 0 0 24 28 1 0 0 0 24 29 1 1 0 0 25 30 1 0 0 0 26 31 1 1 0 0 26 32 1 0 0 0 28 33 1 1 0 0 34 31 1 6 0 0 33 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 36 38 1 0 0 0 36 39 1 1 0 0 37 40 1 0 0 0 38 41 1 0 0 0 38 42 1 6 0 0 41 43 1 1 0 0 20 22 1 0 0 0 28 32 1 0 0 0 40 41 1 0 0 0 37 44 1 1 0 0 13 14 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 47 49 1 0 0 0 48 50 1 0 0 0 48 51 1 6 0 0 49 52 1 0 0 0 49 53 1 1 0 0 50 54 1 1 0 0 52 55 1 1 0 0 53 56 1 0 0 0 50 52 1 0 0 0 46 57 1 1 0 0 58 9 1 1 0 0 58 60 1 0 0 0 59 61 1 0 0 0 59 62 1 6 0 0 60 63 1 0 0 0 61 64 1 1 0 0 61 65 1 0 0 0 63 66 1 1 0 0 65 57 1 6 0 0 66 67 1 0 0 0 63 65 1 0 0 0 58 59 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 2 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 79 80 1 0 0 0 80 81 1 0 0 0 81 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 0 0 0 68 43 1 0 0 0 70 86 1 1 0 0 69 87 1 6 0 0 87 88 1 0 0 0 88 89 1 0 0 0 88 90 2 0 0 0 92 91 2 0 0 0 93 91 1 0 0 0 18 91 1 0 0 0 95 94 2 0 0 0 96 94 1 0 0 0 62 94 1 0 0 0 98 97 1 0 0 0 99 97 1 0 0 0 99100 1 0 0 0 100103 1 1 0 0 100101 1 0 0 0 101104 1 6 0 0 101102 1 0 0 0 102 98 1 0 0 0 102105 1 6 0 0 98106 1 6 0 0 99 21 1 1 0 0 107108 1 0 0 0 107109 1 0 0 0 107110 1 1 0 0 108111 1 0 0 0 109112 1 0 0 0 110113 1 0 0 0 110114 2 0 0 0 111115 1 0 0 0 112116 1 6 0 0 112115 1 0 0 0 111117 1 0 0 0 117118 1 0 0 0 118119 1 0 0 0 119120 1 0 0 0 111121 1 1 0 0 117122 1 6 0 0 118123 1 1 0 0 115124 1 1 0 0 124125 1 0 0 0 125126 1 0 0 0 125127 2 0 0 0 107 56 1 6 0 0 128129 1 0 0 0 85128 1 0 0 0 M CHG 1 113 -1 M END > CHEBI:144882 > N-acetyl-alpha-neuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E))(1-) > 2 > N-acetyl-alpha-neuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-icosasphingosine(1-); N-acetyl-alpha-neuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-eicosasphing-4-enine(1-); alpha-NeuNAc-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E))(1-); a neolactoside VI(6)-alpha-NeuAc,III(3)-alpha-Fuc-nLc6Cer(d20:1(4E)) > C78H132N4O45R > 1845.886 > 1844.81636 > -1 > [C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O[C@H]5[C@@H]([C@@H](NC(=O)C)[C@H](O[C@@H]6[C@H]([C@H](O[C@H]7[C@@H]([C@H]([C@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(*)=O)O[C@@H]7CO)O)O)O[C@@H]([C@@H]6O)CO)O)O[C@@H]5CO)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C $$$$