Ketcher 09051808482D 1 1.00000 0.00000 0 93 97 0 1 0 999 V2000 13.9892 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6929 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5447 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3964 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2483 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1000 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9517 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8036 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6554 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5072 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3588 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2107 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0625 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9143 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7661 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6179 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4699 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1376 -9.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6929 -10.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 -8.1217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 -7.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6929 -6.6463 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 13.9893 -6.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2856 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4339 -9.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 -10.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4339 -11.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2856 -10.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7303 -11.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8785 -11.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0268 -11.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 -11.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 -12.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0268 -13.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8785 -12.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -13.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -13.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 -13.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -13.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -14.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 -15.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -14.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 -15.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -16.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -16.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 -16.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -17.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 -17.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -17.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -15.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -15.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 -16.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -16.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4339 -12.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7303 -9.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -11.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0268 -14.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 -15.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 -13.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 -17.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 -18.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -17.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -16.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -16.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -13.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -11.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8785 -9.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1376 -11.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7303 -13.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9517 -15.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8034 -15.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9517 -16.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8034 -17.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 -16.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 -15.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 -16.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2480 -15.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 -17.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5071 -15.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5071 -17.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3588 -16.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2106 -17.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3588 -15.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8034 -18.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9517 -18.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9517 -19.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 -20.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 -18.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 -18.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 -17.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2106 -18.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 1 19 1 0 0 0 3 20 1 1 0 0 2 21 1 6 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 25 19 1 1 0 0 30 25 1 0 0 0 25 26 1 0 0 0 27 26 1 0 0 0 28 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 28 31 1 6 0 0 32 31 1 1 0 0 37 32 1 0 0 0 32 33 1 0 0 0 34 33 1 0 0 0 35 34 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 35 38 1 1 0 0 39 38 1 1 0 0 44 39 1 0 0 0 39 40 1 0 0 0 41 40 1 0 0 0 42 41 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 1 1 0 0 46 45 1 1 0 0 51 46 1 0 0 0 46 47 1 0 0 0 48 47 1 0 0 0 49 48 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 29 56 1 1 0 0 27 57 1 1 0 0 34 58 1 1 0 0 36 59 1 1 0 0 42 60 1 1 0 0 41 61 1 1 0 0 44 52 1 6 0 0 51 62 1 6 0 0 50 63 1 1 0 0 49 64 1 1 0 0 48 65 1 1 0 0 65 66 1 0 0 0 61 67 1 0 0 0 58 68 1 0 0 0 57 69 1 0 0 0 30 70 1 6 0 0 37 71 1 6 0 0 72 59 1 6 0 0 72 73 1 0 0 0 72 74 1 0 0 0 77 73 1 0 0 0 75 74 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 72 78 1 1 0 0 78 79 1 0 0 0 78 80 2 0 0 0 77 81 1 6 0 0 76 82 1 1 0 0 82 83 1 0 0 0 83 84 1 0 0 0 83 85 2 0 0 0 75 86 1 6 0 0 86 87 1 0 0 0 87 88 1 0 0 0 88 89 1 0 0 0 87 90 1 1 0 0 86 91 1 6 0 0 75 92 1 1 0 0 84 93 1 0 0 0 M CHG 1 79 -1 M END > CHEBI:142099 > beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:0)(1-) > 2 > GM1(NeuGc)(d18:0)(1-); ganglioside GM1(NeuGc) (d18:0); beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine(1-); beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuGc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:0)(1-) > C56H97N3O32R > 1324.373 > 1323.60552 > -1 > C([C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(*)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(CO)=O)O)C([O-])=O)O)O)O $$$$