Ketcher 08271910562D 1 1.00000 0.00000 0 92 98 0 1 0 999 V2000 11.2276 -25.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0986 -22.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0986 -23.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2277 -22.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2277 -24.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3568 -22.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3568 -23.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9696 -22.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9696 -24.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4860 -24.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4860 -22.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 -22.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8405 -19.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8405 -20.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9696 -19.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9696 -21.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0986 -19.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0986 -20.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7114 -19.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7114 -21.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2279 -21.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2279 -19.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3569 -19.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7114 -22.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5822 -22.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8405 -22.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5823 -16.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5823 -17.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7114 -16.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7114 -18.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8405 -16.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8405 -17.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4532 -16.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4532 -18.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9697 -18.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9697 -16.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0988 -16.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0659 -14.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0659 -15.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1949 -14.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1949 -16.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3241 -14.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3241 -15.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9367 -14.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9367 -16.1927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1949 -17.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4532 -14.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5823 -14.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9367 -17.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8076 -17.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5625 -17.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9560 -19.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9616 -19.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4532 -19.9457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4644 -19.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9560 -20.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9616 -20.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3554 -18.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4700 -19.9457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4644 -21.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4533 -21.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8078 -11.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8078 -12.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9367 -11.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9367 -13.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0659 -11.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0659 -12.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6785 -11.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6785 -13.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1950 -13.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1950 -11.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3241 -11.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2913 -9.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2913 -10.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4204 -9.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4204 -11.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5495 -9.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5495 -10.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1622 -9.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1622 -11.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4204 -12.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6785 -9.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8078 -9.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0330 -9.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9039 -9.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7748 -9.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6457 -9.1534 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 26.9039 -8.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7748 -7.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7748 -6.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6456 -8.1478 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 27.7748 -10.6618 0.0000 O 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 1 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 6 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 25 24 2 0 0 0 26 24 1 0 0 0 20 24 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 32 1 0 0 0 27 33 1 1 0 0 28 34 1 6 0 0 30 19 1 1 0 0 32 35 1 1 0 0 31 36 1 1 0 0 37 36 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 46 1 1 0 0 43 33 1 6 0 0 42 47 1 1 0 0 48 47 1 0 0 0 50 49 2 0 0 0 51 49 1 0 0 0 45 49 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 53 55 1 0 0 0 54 56 1 0 0 0 55 57 1 0 0 0 56 57 1 0 0 0 52 34 1 1 0 0 53 58 1 1 0 0 55 59 1 6 0 0 57 60 1 6 0 0 56 61 1 6 0 0 62 63 1 0 0 0 62 64 1 0 0 0 63 65 1 0 0 0 64 66 1 0 0 0 65 67 1 0 0 0 66 67 1 0 0 0 62 68 1 1 0 0 63 69 1 6 0 0 65 44 1 1 0 0 67 70 1 1 0 0 66 71 1 1 0 0 72 71 1 0 0 0 73 74 1 0 0 0 73 75 1 0 0 0 74 76 1 0 0 0 75 77 1 0 0 0 76 78 1 0 0 0 77 78 1 0 0 0 73 79 1 1 0 0 74 80 1 6 0 0 76 81 1 1 0 0 78 68 1 6 0 0 77 82 1 1 0 0 83 82 1 0 0 0 79 84 1 0 0 0 84 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 85 88 1 6 0 0 88 89 1 0 0 0 89 90 2 0 0 0 89 91 1 0 0 0 86 92 1 1 0 0 M RGP 2 87 1 91 2 M END > CHEBI:144648 > beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide > 2 > blood antigen group type II galactosyl-A; beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer; a neolactoside IV(3)-alpha-[Gal-beta-(1->3)-GalNAc],IV(2)-alpha-Fuc-nLc4Cer > C50H83N3O37R2 > 1318.194 > 1317.47054 > 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](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(=O)C)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O > 3654659 $$$$