Ketcher 01141915552D 1 1.00000 0.00000 0 82 87 0 1 0 999 V2000 9.4362 -10.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5545 -9.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4362 -11.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 -10.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5545 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2994 -11.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 -11.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -9.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5545 -12.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -11.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -10.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 -9.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0105 -1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8957 -2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0020 -0.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1417 -2.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7633 -1.8442 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 19.9041 -3.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0403 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2648 -1.8779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1936 0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9340 0.6125 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 11.1882 -7.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1882 -8.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0472 -6.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 -6.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 -8.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0564 -8.9086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0564 -5.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4477 -7.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4477 -8.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0564 -9.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9287 -5.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1882 -5.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5793 -6.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9196 -10.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1882 -10.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9287 -4.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7971 -5.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1882 -4.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3201 -5.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5793 -5.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7971 -3.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0564 -3.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3201 -3.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6653 -3.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3201 -2.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6653 -2.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5242 -3.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5242 -1.8779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8063 -1.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4058 -3.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5284 -4.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4058 -2.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0467 -2.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2648 -3.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 -8.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -15.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6955 -13.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6955 -14.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -12.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -14.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5638 -14.9547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -13.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -14.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5661 -14.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 -12.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0128 -14.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1127 -15.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 -11.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0571 -14.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -14.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -14.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -15.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -14.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -15.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -16.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -15.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 -13.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -16.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -15.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -13.3039 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 3 6 1 6 0 0 4 7 1 0 0 0 4 8 1 1 0 0 5 9 1 1 0 0 7 10 1 1 0 0 8 11 1 0 0 0 5 7 1 0 0 0 1 12 1 1 0 0 13 14 1 0 0 0 13 15 1 6 0 0 13 16 1 0 0 0 14 17 1 0 0 0 14 18 1 1 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 23 24 1 0 0 0 23 25 1 1 0 0 23 26 1 0 0 0 24 27 1 0 0 0 24 28 1 6 0 0 29 25 1 1 0 0 26 30 1 0 0 0 27 31 1 0 0 0 27 12 1 1 0 0 28 32 1 0 0 0 29 33 1 0 0 0 29 34 1 0 0 0 30 35 1 1 0 0 32 36 1 0 0 0 32 37 2 0 0 0 33 38 1 0 0 0 33 39 1 6 0 0 34 40 1 0 0 0 34 41 1 1 0 0 35 42 1 0 0 0 38 43 1 1 0 0 38 44 1 0 0 0 40 45 1 1 0 0 46 43 1 6 0 0 45 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 48 50 1 0 0 0 48 51 1 1 0 0 49 52 1 0 0 0 49 53 1 1 0 0 50 54 1 0 0 0 51 55 1 0 0 0 52 56 1 6 0 0 54 20 1 1 0 0 30 31 1 0 0 0 40 44 1 0 0 0 52 54 1 0 0 0 31 57 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 6 0 0 61 64 1 0 0 0 62 65 1 0 0 0 62 58 1 1 0 0 63 66 1 0 0 0 64 67 1 1 0 0 66 68 1 0 0 0 66 69 2 0 0 0 67 70 1 0 0 0 64 65 1 0 0 0 65 71 1 6 0 0 59 9 1 1 0 0 72 73 1 0 0 0 72 74 1 0 0 0 73 75 1 0 0 0 74 76 1 0 0 0 74 77 1 6 0 0 75 78 1 0 0 0 75 79 1 1 0 0 76 80 1 1 0 0 78 81 1 1 0 0 79 82 1 0 0 0 76 78 1 0 0 0 72 71 1 1 0 0 M RGP 2 17 1 22 2 M END > CHEBI:142892 > beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide > 2 > lacto V(4)-b-Gal,IV(3)-b-GlcNAc-Lc4Cer; IV(3)-(Gal1-4GlcNAc)-Lc4Cer; beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer > C44H73N3O33R2 > 1172.053 > 1171.41263 > 0 > [C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)O)NC(C)=O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H]([C@H](O[C@@H]6[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]6O)O)CO)O[C@@H]([C@@H]5O)CO)O)O[C@H](CO)[C@H]4O)NC(C)=O > 6782103 $$$$