Ketcher 09051914422D 1 1.00000 0.00000 0 95 99 0 1 0 999 V2000 12.8529 -34.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8529 -35.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9884 -33.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9884 -35.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 -34.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 -35.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7171 -33.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7171 -35.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9884 -36.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2596 -35.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2596 -33.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3953 -34.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3104 -32.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3104 -33.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4459 -31.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4459 -33.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5816 -32.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5816 -33.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1746 -31.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1746 -33.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4459 -34.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7171 -31.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8529 -32.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1746 -34.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0391 -35.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3104 -35.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0391 -29.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0391 -30.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1746 -28.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1746 -30.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3104 -29.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3104 -30.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9035 -28.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9035 -30.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4460 -30.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4460 -28.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5816 -29.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4967 -27.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4967 -28.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6323 -26.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6323 -28.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7679 -27.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7679 -28.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3611 -26.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3611 -28.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6323 -29.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9035 -26.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0391 -27.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2254 -27.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0235 -26.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8546 -27.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0235 -25.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7190 -26.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 -28.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8214 -25.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5835 -27.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8214 -24.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6856 -25.5963 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 27.4480 -26.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3123 -27.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1769 -26.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0413 -26.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8391 -26.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7036 -26.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7044 -27.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8696 -28.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8702 -29.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0067 -30.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0073 -31.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1727 -31.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2065 -32.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7562 -37.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9245 -36.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7562 -38.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6212 -37.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0595 -37.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9245 -38.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4529 -37.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6212 -38.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0595 -38.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9245 -39.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 -36.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 -35.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 -35.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 -34.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 -37.8055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 -37.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0595 -35.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 -38.8035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 -39.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 -40.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0595 -40.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -39.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0709 -32.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9352 -32.4607 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 4 6 1 0 0 0 5 6 1 0 0 0 1 7 1 1 0 0 2 8 1 6 0 0 4 9 1 1 0 0 6 10 1 1 0 0 5 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 21 1 1 0 0 18 7 1 6 0 0 17 22 1 1 0 0 23 22 1 0 0 0 25 24 1 0 0 0 26 24 2 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 44 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 50 52 1 6 0 0 51 53 1 0 0 0 51 54 1 1 0 0 52 55 1 0 0 0 53 56 2 0 0 0 55 57 2 0 0 0 55 58 1 0 0 0 56 59 1 0 0 0 59 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 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 72 73 1 0 0 0 72 74 1 0 0 0 72 75 1 1 0 0 73 76 1 0 0 0 74 77 1 0 0 0 75 78 1 0 0 0 75 79 2 0 0 0 76 80 1 0 0 0 77 81 1 6 0 0 77 80 1 0 0 0 76 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 0 0 0 76 86 1 1 0 0 82 87 1 6 0 0 83 88 1 1 0 0 80 89 1 1 0 0 89 90 1 0 0 0 90 91 1 0 0 0 90 92 2 0 0 0 72 9 1 6 0 0 91 93 1 0 0 0 94 95 1 0 0 0 71 94 1 0 0 0 M CHG 1 78 -1 M END > CHEBI:144765 > alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E))(1-) > 2 > alpha-NeuNGc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E))(1-); alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-icosasphingosine(1-); alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-eicosasphing-4-enine(1-); a neolactoside IV(3)-alpha-NeuGc-nLc4Cer(d20:1(4E)) > C58H99N3O32R > 1350.410 > 1349.62117 > -1 > [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)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)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(C)=O)O $$$$