Ketcher 09211814002D 1 1.00000 0.00000 0 114119 0 1 0 999 V2000 13.4913 -11.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -9.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4913 -12.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3206 -10.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6291 -11.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -8.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3538 -12.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1828 -11.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -8.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5958 -8.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1828 -12.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3538 -13.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0121 -10.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -7.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 -8.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5958 -7.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4251 -8.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0121 -12.5507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 -14.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2161 -14.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -6.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 -6.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -9.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4251 -6.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8743 -12.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6953 -13.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 -14.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -9.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 -8.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2543 -6.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8743 -11.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7036 -12.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6953 -15.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 -10.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 -10.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 -9.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2543 -5.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1166 -6.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 -9.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 -11.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 -11.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 -8.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1166 -4.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4251 -4.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9458 -6.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0833 -7.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 -10.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -11.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -11.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9458 -5.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8081 -6.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8081 -4.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6704 -5.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4664 -4.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3288 -5.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4664 -3.6287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1912 -4.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3619 -6.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4214 -2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0534 -5.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -2.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2830 -2.1474 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 21.9159 -4.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7782 -5.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6404 -4.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5029 -5.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5440 -5.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6949 -6.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7203 -7.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9005 -8.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9256 -9.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0766 -9.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1020 -10.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2821 -11.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3232 -12.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9326 -10.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3637 -12.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2161 -13.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5627 -5.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -7.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -9.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 -11.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 -11.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -11.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -12.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 -13.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 -12.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -11.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 -13.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 -14.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 -13.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 -11.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -14.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -16.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -15.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -16.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 -15.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -16.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -16.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -17.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -14.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -13.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -13.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -12.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -15.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -13.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -16.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -17.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -18.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -18.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 -17.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 1 0 0 6 2 1 1 0 0 3 7 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 13 1 6 0 0 9 14 1 0 0 0 9 15 1 1 0 0 10 16 1 0 0 0 10 17 1 6 0 0 11 18 1 1 0 0 12 19 1 0 0 0 12 20 1 6 0 0 14 21 1 0 0 0 14 22 1 1 0 0 23 15 1 1 0 0 16 24 1 1 0 0 18 25 1 0 0 0 19 26 1 1 0 0 19 27 1 0 0 0 23 28 1 0 0 0 23 29 1 0 0 0 30 24 1 6 0 0 25 31 2 0 0 0 25 32 1 0 0 0 27 33 1 0 0 0 28 34 1 0 0 0 28 35 1 6 0 0 29 36 1 0 0 0 30 37 1 0 0 0 30 38 1 0 0 0 34 39 1 0 0 0 34 40 1 1 0 0 35 41 1 0 0 0 36 42 1 1 0 0 37 43 1 0 0 0 37 44 1 1 0 0 38 45 1 0 0 0 38 46 1 1 0 0 39 47 1 1 0 0 41 48 1 0 0 0 41 49 2 0 0 0 43 50 1 0 0 0 45 51 1 6 0 0 50 52 1 1 0 0 8 11 1 0 0 0 16 21 1 0 0 0 36 39 1 0 0 0 45 50 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 54 56 1 6 0 0 55 57 1 0 0 0 55 58 1 1 0 0 56 59 1 0 0 0 57 60 1 0 0 0 59 61 2 0 0 0 59 62 1 0 0 0 60 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 71 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 5 76 1 0 0 0 5 77 2 0 0 0 7 78 1 1 0 0 44 79 1 0 0 0 22 80 1 0 0 0 42 81 1 0 0 0 82 40 1 1 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 82 87 1 0 0 0 84 88 1 1 0 0 85 89 1 1 0 0 86 90 1 1 0 0 87 91 1 6 0 0 88 92 1 0 0 0 93 94 1 0 0 0 93 90 1 6 0 0 93 95 1 0 0 0 93 96 1 1 0 0 94 97 1 0 0 0 95 98 1 0 0 0 96 99 1 0 0 0 96100 2 0 0 0 97101 1 0 0 0 98102 1 6 0 0 98101 1 0 0 0 97103 1 0 0 0 103104 1 0 0 0 104105 1 0 0 0 105106 1 0 0 0 97107 1 1 0 0 103108 1 6 0 0 104109 1 1 0 0 101110 1 1 0 0 110111 1 0 0 0 111112 1 0 0 0 111113 2 0 0 0 112114 1 0 0 0 M CHG 2 76 -1 99 -1 M END > CHEBI:142329 > alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:0)(2-) > 2 > GD1a (NeuGc/NeuAc)(d18:0)(2-); ganglioside GD1a (NeuGc/NeuAc) (d18:0); alpha-NeuNGc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alphaNeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:0)(2-); alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine(2-) > C67H113N4O40R > 1614.620 > 1613.69311 > -2 > [C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O $$$$