Ketcher 05181816132D 1 1.00000 0.00000 0 85 89 0 1 0 999 V2000 16.7737 -12.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6556 -13.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7654 -11.5281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9085 -13.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5151 -12.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6640 -14.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6165 -11.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0347 -12.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3887 -13.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6083 -10.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4900 -11.5114 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 20.2582 -12.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1310 -12.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0003 -12.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8740 -12.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9029 -13.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0632 -14.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0978 -15.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2481 -16.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2826 -17.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4329 -17.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4671 -18.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6177 -19.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6519 -20.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -19.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -21.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3903 -19.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -19.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -21.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -21.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -18.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -20.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -21.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -22.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 -18.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -18.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -19.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -21.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 -17.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 -18.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -17.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -18.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -19.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 -16.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -16.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -16.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9813 -16.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 -17.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9813 -15.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8447 -16.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8447 -14.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 -14.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7174 -16.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8447 -17.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7174 -15.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 -15.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5666 -16.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5666 -14.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4349 -14.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4349 -13.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2983 -14.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2983 -12.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5756 -12.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1801 -14.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2983 -15.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1801 -13.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8115 -13.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0301 -14.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 -21.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1174 -21.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 -20.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -22.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -24.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -22.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -24.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -24.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -23.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -24.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -25.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -22.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -24.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -22.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -24.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 -24.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -23.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 9 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 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 25 26 1 0 0 0 25 27 1 1 0 0 25 28 1 0 0 0 26 29 1 0 0 0 26 30 1 6 0 0 31 27 1 1 0 0 28 32 1 0 0 0 29 33 1 0 0 0 29 34 1 1 0 0 31 35 1 0 0 0 31 36 1 0 0 0 32 37 1 1 0 0 33 38 1 1 0 0 35 39 1 0 0 0 35 40 1 6 0 0 36 41 1 0 0 0 36 42 1 1 0 0 37 43 1 0 0 0 39 44 1 6 0 0 39 45 1 0 0 0 41 46 1 1 0 0 47 44 1 1 0 0 46 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 49 51 1 0 0 0 49 52 1 1 0 0 50 53 1 0 0 0 50 54 1 1 0 0 51 55 1 0 0 0 52 56 1 0 0 0 53 57 1 6 0 0 55 58 1 1 0 0 59 58 1 6 0 0 59 60 1 0 0 0 59 61 1 0 0 0 60 62 1 0 0 0 60 63 1 1 0 0 61 64 1 0 0 0 61 65 1 1 0 0 62 66 1 0 0 0 63 67 1 0 0 0 64 68 1 6 0 0 66 8 1 1 0 0 32 33 1 0 0 0 41 45 1 0 0 0 53 55 1 0 0 0 64 66 1 0 0 0 30 69 1 0 0 0 69 70 1 0 0 0 69 71 2 0 0 0 72 73 1 0 0 0 72 74 1 0 0 0 73 75 1 0 0 0 73 76 1 6 0 0 74 77 1 0 0 0 75 78 1 0 0 0 75 79 1 1 0 0 77 80 1 1 0 0 78 81 1 1 0 0 80 82 1 0 0 0 77 78 1 0 0 0 76 83 1 0 0 0 83 84 1 0 0 0 83 85 2 0 0 0 72 34 1 1 0 0 M END > CHEBI:140784 > beta-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-acylsphingosine > 2 > N-acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4E-enine; n(d18:1(4E)); globoside Para-Forssman (d18:1(4E)); GalNAc-beta-1-3-Gb4Cer(d18:1(4E)); GalNAc-beta-1-3-GalNAc-beta-1-3-Gal-alpha-1-4-Gal-beta-1-4-Glc-beta-N-acylsphing-4E-enine > C53H92N3O28R > 1219.303 > 1218.58673 > 0 > [C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H](O)[C@H](O5)CO)O)NC(C)=O)NC(C)=O)[C@H]([C@@H](CO)O3)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO $$$$