Ketcher 10091921252D 1 1.00000 0.00000 0 106111 0 1 0 999 V2000 16.4615 -10.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3215 -8.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3216 -9.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4616 -7.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4616 -9.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6016 -8.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6015 -9.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1815 -7.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1815 -9.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7418 -9.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7417 -7.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7772 -6.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3954 -5.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6018 -6.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4509 -5.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8638 -7.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7130 -6.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9195 -7.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1332 -5.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5462 -7.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0703 -8.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7686 -5.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0307 -6.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9933 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9933 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1332 -2.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1332 -4.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2734 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2734 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8532 -2.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8532 -4.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3865 -4.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4134 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4131 -1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4331 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4331 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5732 -0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5732 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7132 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7132 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2931 -0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2931 -2.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5732 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8532 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9933 -0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1530 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0130 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8730 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7329 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5929 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4528 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3128 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0130 0.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8730 1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8730 2.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7329 0.8347 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 28.8730 -1.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1728 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0327 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0327 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1728 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1726 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3128 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3128 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4527 -5.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4527 -6.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5928 -6.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5927 -7.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2841 -6.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0778 -5.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2286 -6.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0318 -11.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1879 -12.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8916 -12.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9274 -11.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1877 -13.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9080 -13.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2378 -10.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7248 -12.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0478 -13.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7391 -13.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2989 -13.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4388 -13.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5333 -13.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 -13.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1874 -14.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3105 -14.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4105 -12.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0472 -14.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9358 -15.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9191 -16.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7962 -14.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2277 -3.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2685 -3.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4845 -2.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5663 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7826 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8233 -2.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0116 -4.6442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6072 -3.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1212 -1.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0396 -0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3374 -0.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0525 -4.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7952 -5.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3503 -4.1989 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 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 1 0 0 14 20 1 6 0 0 16 21 1 1 0 0 18 8 1 6 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 19 1 1 0 0 29 32 1 1 0 0 28 33 1 1 0 0 34 33 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 40 1 0 0 0 35 41 1 1 0 0 36 42 1 6 0 0 38 43 1 1 0 0 40 30 1 6 0 0 39 44 1 1 0 0 45 44 1 0 0 0 41 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 47 53 1 6 0 0 53 54 1 0 0 0 54 55 2 0 0 0 54 56 1 0 0 0 48 57 1 1 0 0 52 58 1 0 0 0 58 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 70 69 2 0 0 0 71 69 1 0 0 0 20 69 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 1 1 6 0 0 93 94 1 0 0 0 93 95 1 0 0 0 94 96 1 0 0 0 95 97 1 0 0 0 96 98 1 0 0 0 97 98 1 0 0 0 94 99 1 6 0 0 96100 1 1 0 0 98101 1 1 0 0 97102 1 1 0 0 103102 1 0 0 0 105104 2 0 0 0 106104 1 0 0 0 99104 1 0 0 0 93 32 1 1 0 0 M CHG 1 78 -1 M END > CHEBI:145074 > N-acetyl-alpha-neuraminosyl-(2->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(d18:1(4E))(1-) > 2 > N-acetyl-alpha-neuraminosyl-(2->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-acyl-sphingosine(1-); N-acetyl-alpha-neuraminosyl-(2->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-acyl-sphing-4-enine(1-); alpha-NeuNAc-(2->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(d18:1(4E))(1-); a neolactoside IV(3)-alpha-NeuAc,II(4)-beta-GalNAc-nLc4Cer(d18:1(4E)) > C64H108N4O36R > 1509.550 > 1508.67433 > -1 > O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(=O)C)O)O)[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O $$$$