Ketcher 06281819342D 1 1.00000 0.00000 0 90 95 0 1 0 999 V2000 23.1389 -2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0054 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1389 -1.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2722 -2.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8719 -2.1573 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 24.0387 -3.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1456 -0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4055 -2.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3067 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0292 0.2673 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 11.9102 -9.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9102 -10.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7807 -9.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0395 -9.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0395 -11.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7716 -11.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7716 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1832 -9.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1832 -10.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0395 -12.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6424 -7.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9143 -7.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 -9.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3166 -11.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6424 -6.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5085 -8.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9143 -6.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0488 -8.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4421 -9.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5085 -6.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7716 -6.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3658 -5.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3658 -4.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2274 -6.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2274 -4.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0980 -5.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2274 -7.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0980 -4.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9452 -6.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9452 -4.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8115 -3.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8115 -2.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6731 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6731 -2.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5528 -3.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6731 -5.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5528 -2.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4009 -4.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6379 -10.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5039 -11.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6379 -9.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9480 -2.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5023 -4.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0503 -6.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0788 -2.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6331 -4.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1816 -6.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -14.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 -13.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 -12.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 -14.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 -12.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1923 -13.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 -15.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1923 -12.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0395 -14.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5966 -12.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5215 -11.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2878 -15.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -15.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2878 -16.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1215 -16.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 -15.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -17.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9550 -15.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1215 -17.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 -16.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -18.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -15.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -14.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -13.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -16.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -15.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 -13.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -17.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -18.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -18.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 -18.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 -12.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -18.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 13 1 1 0 0 11 14 1 0 0 0 12 15 1 0 0 0 12 16 1 6 0 0 17 13 1 1 0 0 14 18 1 0 0 0 15 19 1 0 0 0 15 20 1 1 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 23 1 1 0 0 19 24 1 1 0 0 21 25 1 0 0 0 21 26 1 6 0 0 22 27 1 0 0 0 22 28 1 1 0 0 23 29 1 0 0 0 25 30 1 6 0 0 25 31 1 0 0 0 32 30 1 1 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 35 1 0 0 0 34 36 1 0 0 0 34 37 1 1 0 0 35 38 1 0 0 0 36 39 1 6 0 0 38 40 1 1 0 0 41 40 1 6 0 0 41 42 1 0 0 0 41 43 1 0 0 0 42 44 1 0 0 0 43 45 1 0 0 0 43 46 1 1 0 0 44 47 1 0 0 0 45 48 1 6 0 0 47 8 1 1 0 0 18 19 1 0 0 0 27 31 1 0 0 0 36 38 1 0 0 0 45 47 1 0 0 0 16 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 42 52 1 1 0 0 33 53 1 1 0 0 27 54 1 1 0 0 52 55 1 0 0 0 53 56 1 0 0 0 54 57 1 0 0 0 59 58 1 1 0 0 59 60 1 0 0 0 59 61 1 0 0 0 60 62 1 0 0 0 61 63 1 0 0 0 61 64 1 1 0 0 62 65 1 0 0 0 63 66 1 6 0 0 65 20 1 1 0 0 63 65 1 0 0 0 60 67 1 1 0 0 67 68 1 0 0 0 69 70 1 0 0 0 69 71 1 0 0 0 69 72 1 1 0 0 70 73 1 0 0 0 71 74 1 0 0 0 72 75 1 0 0 0 72 76 2 0 0 0 73 77 1 0 0 0 74 78 1 6 0 0 74 77 1 0 0 0 73 79 1 0 0 0 79 80 1 0 0 0 80 81 1 6 0 0 73 82 1 1 0 0 79 83 1 6 0 0 80 84 1 0 0 0 77 85 1 1 0 0 85 86 1 0 0 0 86 87 1 0 0 0 86 88 2 0 0 0 84 89 1 0 0 0 87 90 1 0 0 0 69 64 1 6 0 0 M CHG 1 75 -1 M RGP 2 5 1 10 2 M END > CHEBI:141169 > alpha-NeuGc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(1-) > 2 > NeuGc-SSEA-3a; NeuGc-SSEA-3; NeuGc-Gb5Cer; globoside NeuGc-GalGb4Cer; alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide > C47H76N3O37R2 > 1275.106 > 1274.41577 > -1 > [C@H]([C@@H](*)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@H](O)[C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(CO)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)CO)NC(C)=O)[C@H]([C@H](O3)CO)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO > 2902074 $$$$