Ketcher 10091915102D 1 1.00000 0.00000 0 96101 0 1 0 999 V2000 12.9087 -22.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7755 -19.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7755 -20.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9087 -19.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9087 -21.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0419 -19.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0419 -20.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6423 -19.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6423 -21.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1752 -21.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1752 -19.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3083 -19.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5092 -16.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5092 -17.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6423 -16.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6423 -18.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7755 -16.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7755 -17.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3760 -16.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3760 -18.1185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9088 -18.1185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9088 -16.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0420 -16.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9765 -14.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9765 -15.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1095 -14.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1095 -16.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2428 -14.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2428 -15.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8432 -14.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8432 -16.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1095 -17.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3760 -14.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5092 -14.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8432 -17.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7100 -17.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4707 -17.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7101 -11.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7101 -12.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8432 -11.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8432 -13.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9765 -11.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9765 -12.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5768 -11.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5768 -13.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1096 -13.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1096 -11.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1454 -10.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1773 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1773 -10.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3105 -9.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3105 -11.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4436 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4436 -10.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0441 -9.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0441 -11.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3105 -12.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5768 -9.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7101 -9.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9108 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7776 -9.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6445 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5113 -9.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3781 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2448 -9.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1116 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7776 -8.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6445 -7.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6445 -6.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5112 -8.1096 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 27.6445 -10.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9784 -9.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8453 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8453 -10.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9784 -11.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9783 -12.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1116 -12.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1116 -13.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2447 -14.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2447 -15.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3780 -15.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3779 -16.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5151 -11.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0173 -12.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0164 -12.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5177 -11.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5160 -11.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0173 -10.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0164 -10.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5160 -13.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5160 -10.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5177 -10.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0173 -9.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5151 -13.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0145 -14.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0145 -12.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 2 8 1 6 0 0 3 9 1 6 0 0 5 1 1 1 0 0 7 10 1 1 0 0 6 11 1 1 0 0 12 11 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 13 19 1 1 0 0 14 20 1 6 0 0 16 8 1 1 0 0 18 21 1 1 0 0 17 22 1 1 0 0 23 22 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 29 1 0 0 0 24 30 1 1 0 0 25 31 1 6 0 0 27 32 1 1 0 0 29 19 1 6 0 0 28 33 1 1 0 0 34 33 1 0 0 0 36 35 2 0 0 0 37 35 1 0 0 0 31 35 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 43 1 0 0 0 42 43 1 0 0 0 38 44 1 1 0 0 39 45 1 6 0 0 41 30 1 1 0 0 43 46 1 1 0 0 42 47 1 1 0 0 48 47 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 50 52 1 0 0 0 51 53 1 0 0 0 52 54 1 0 0 0 53 54 1 0 0 0 49 55 1 1 0 0 50 56 1 6 0 0 52 57 1 1 0 0 54 44 1 6 0 0 53 58 1 1 0 0 59 58 1 0 0 0 55 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 61 67 1 6 0 0 67 68 1 0 0 0 68 69 2 0 0 0 68 70 1 0 0 0 62 71 1 1 0 0 66 72 1 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 84 85 1 0 0 0 84 86 1 0 0 0 85 87 1 0 0 0 86 88 1 0 0 0 87 89 1 0 0 0 88 89 1 0 0 0 85 90 1 6 0 0 87 83 1 1 0 0 89 91 1 1 0 0 88 92 1 1 0 0 93 92 1 0 0 0 95 94 2 0 0 0 96 94 1 0 0 0 90 94 1 0 0 0 84 46 1 1 0 0 M END > CHEBI:145065 > alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:0) > 2 > alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine; alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(d18:0); a neolactoside IV(3)-alpha-Gal,II(4)-GalNAc-nLc4Cer(d18:0) > C59H104N3O33R > 1383.460 > 1382.65521 > 0 > O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(=O)C)O)O)O $$$$