Ketcher 05111811032D 1 1.00000 0.00000 0 92 97 0 1 0 999 V2000 18.1621 -0.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9865 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9865 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8438 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8438 1.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1621 1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6681 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8107 -1.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6681 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5252 -0.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5252 1.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3048 1.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9518 1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8086 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0952 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6652 1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2386 1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5217 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3818 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3783 1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2351 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2352 0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3786 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3787 -1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5221 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5221 -2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6655 -3.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6656 -4.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8090 -4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8090 -5.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0952 0.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2384 2.7449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9517 2.7453 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 24.0950 3.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0948 4.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3054 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3054 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4488 -0.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4488 -2.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5922 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5922 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1621 -2.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4488 -3.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7354 -2.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7354 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8788 -0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8787 -2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8787 -3.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0219 -2.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0219 -4.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1653 -2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1653 -3.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7354 -4.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0219 -5.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3084 -2.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4520 -2.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1653 -5.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1653 -6.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3084 -5.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3084 -7.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 -5.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 -6.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0217 -7.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3084 -8.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5952 -7.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5952 -5.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 -5.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 -8.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 -9.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5952 -8.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5952 -10.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 -8.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 -9.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4158 -11.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5952 -11.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 -10.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 -8.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -8.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0217 -8.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1652 -8.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6014 -11.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7447 -12.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4581 -12.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4581 -13.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6014 -13.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7447 -13.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3146 -13.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6014 -14.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8881 -13.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8879 -11.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3086 -4.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8784 -8.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 1 0 0 4 7 1 0 0 0 4 8 1 1 0 0 5 9 1 0 0 0 7 10 1 6 0 0 9 11 1 1 0 0 7 9 1 0 0 0 6 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 31 1 1 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 32 1 6 0 0 16 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 11 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 32 34 1 0 0 0 34 33 1 0 0 0 34 35 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 41 1 0 0 0 36 1 1 1 0 0 37 42 1 6 0 0 39 43 1 1 0 0 41 44 1 1 0 0 40 45 1 1 0 0 46 45 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 48 50 1 0 0 0 49 51 1 0 0 0 50 52 1 0 0 0 51 52 1 0 0 0 47 44 1 6 0 0 48 53 1 6 0 0 50 54 1 1 0 0 51 55 1 1 0 0 56 55 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 58 60 1 0 0 0 59 61 1 0 0 0 60 62 1 0 0 0 61 62 1 0 0 0 58 63 1 6 0 0 60 64 1 1 0 0 62 65 1 1 0 0 61 66 1 1 0 0 67 66 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 69 71 1 0 0 0 70 72 1 0 0 0 71 73 1 0 0 0 72 73 1 0 0 0 68 64 1 1 0 0 69 74 1 6 0 0 71 75 1 1 0 0 73 76 1 1 0 0 72 77 1 1 0 0 78 77 1 0 0 0 63 79 1 0 0 0 79 80 2 0 0 0 82 81 1 0 0 0 83 81 1 0 0 0 83 74 1 1 0 0 83 84 1 0 0 0 84 87 1 1 0 0 84 85 1 0 0 0 85 88 1 6 0 0 85 86 1 0 0 0 86 82 1 0 0 0 86 89 1 6 0 0 82 90 1 6 0 0 57 54 1 1 0 0 52 91 1 1 0 0 79 92 1 0 0 0 M END > CHEBI:140716 > alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-acylsphinganine > 2 > globoside Globo-H (d18:0); Globo-H (d18:0); alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(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-acylsphinganine; alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer(d18:0) > C57H101N2O32R > 1326.408 > 1325.63374 > 0 > O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(*)=O)[C@@H]([C@H]1O)O)CO)[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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)C)NC(=O)C)O)O)O $$$$