Ketcher 09101914532D 1 1.00000 0.00000 0 100105 0 1 0 999 V2000 21.4668 -31.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4668 -32.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6440 -31.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6440 -33.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8209 -31.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8209 -32.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2897 -31.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2897 -33.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9981 -33.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9981 -31.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1753 -31.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7584 -29.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7584 -30.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9355 -29.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9355 -31.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1125 -29.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1125 -30.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5813 -29.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5813 -31.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9355 -32.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2897 -29.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4668 -29.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4042 -30.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2270 -31.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4042 -29.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4042 -27.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4042 -28.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5813 -26.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5813 -28.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7584 -27.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7584 -28.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2272 -26.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2272 -28.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9355 -28.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9355 -26.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1127 -27.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6958 -25.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6958 -26.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8729 -24.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8729 -26.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0500 -25.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0500 -26.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5187 -24.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5187 -26.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8729 -27.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2272 -24.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4042 -25.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3418 -25.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1015 -24.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8928 -25.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1015 -23.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7159 -24.7169 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 32.9245 -26.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8612 -23.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8612 -22.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6842 -23.7989 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 20.6426 -34.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4619 -35.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5387 -35.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9370 -36.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3810 -35.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0630 -36.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4889 -37.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1377 -34.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8720 -36.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5381 -37.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9481 -37.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0964 -36.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6213 -35.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6273 -35.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0850 -36.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5873 -37.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6091 -37.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0812 -34.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0624 -37.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5533 -38.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0503 -39.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5042 -38.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3710 -32.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8041 -31.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4222 -32.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7462 -33.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2865 -31.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9062 -32.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2620 -34.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7656 -33.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3376 -31.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9889 -32.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7494 -30.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6983 -30.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1596 -29.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6594 -28.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7690 -30.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1986 -29.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2475 -31.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8200 -30.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8395 -30.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3203 -29.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4082 -31.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1117 -39.3831 0.0000 O 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 6 9 1 1 0 0 5 10 1 1 0 0 11 10 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 12 18 1 1 0 0 13 19 1 6 0 0 15 20 1 1 0 0 17 7 1 6 0 0 16 21 1 1 0 0 22 21 1 0 0 0 19 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 30 31 1 0 0 0 26 32 1 1 0 0 27 33 1 6 0 0 29 18 1 1 0 0 31 34 1 1 0 0 30 35 1 1 0 0 36 35 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 42 1 0 0 0 37 43 1 1 0 0 38 44 1 6 0 0 40 45 1 1 0 0 42 32 1 6 0 0 41 46 1 1 0 0 47 46 1 0 0 0 43 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 1 6 0 0 50 52 1 0 0 0 50 53 1 1 0 0 51 54 1 0 0 0 54 55 2 0 0 0 54 56 1 0 0 0 58 59 1 0 0 0 58 57 1 6 0 0 58 60 1 0 0 0 58 61 1 1 0 0 59 62 1 0 0 0 60 63 1 0 0 0 61 64 1 0 0 0 61 65 2 0 0 0 62 66 1 0 0 0 63 67 1 6 0 0 63 66 1 0 0 0 62 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 62 72 1 1 0 0 68 73 1 6 0 0 69 74 1 1 0 0 66 75 1 1 0 0 75 76 1 0 0 0 76 77 1 0 0 0 76 78 2 0 0 0 79 80 1 0 0 0 79 81 1 0 0 0 79 82 1 1 0 0 80 83 1 0 0 0 81 84 1 0 0 0 82 85 1 0 0 0 82 86 2 0 0 0 83 87 1 0 0 0 84 88 1 6 0 0 84 87 1 0 0 0 83 89 1 0 0 0 89 90 1 0 0 0 90 91 1 0 0 0 91 92 1 0 0 0 83 93 1 1 0 0 89 94 1 6 0 0 90 95 1 1 0 0 87 96 1 1 0 0 96 97 1 0 0 0 97 98 1 0 0 0 97 99 2 0 0 0 79 74 1 6 0 0 4 57 1 1 0 0 77100 1 0 0 0 M CHG 2 64 -1 85 -1 M RGP 2 52 1 56 2 M END > CHEBI:144801 > N-acetyl-alpha-neuraminosyl-(2->8)-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(2-) > 2 > alpha-NeuNAc-(2->8)-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(2-); a neolactoside IV(3)-alpha-[NeuAc-alpha-(2->8)-NeuGc]-nLc4Cer > C52H82N4O40R2 > 1403.212 > 1402.45053 > -2 > [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[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)[H])C([O-])=O)O)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(C)=O)O > 3192544 $$$$