Ketcher 01152012332D 1 1.00000 0.00000 0 62 64 0 0 0 999 V2000 3.2368 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 1.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -1.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 -0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 2.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 1.0522 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6078 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3543 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3762 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 -1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -2.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6929 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7200 -4.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -5.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -6.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 -6.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 -7.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -5.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -6.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -4.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -4.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -6.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -7.0686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -3.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2293 -5.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2293 -6.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3783 -7.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0842 -4.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0842 -6.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -4.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -3.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0842 -3.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -1.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 -0.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -2.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -0.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -1.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -6.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -7.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -5.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 -8.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -7.4726 0.0000 C 0 0 0 0 0 0 0 0 0 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 55 8 1 1 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 22 23 1 0 0 0 23 24 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 32 33 1 0 0 0 33 38 1 6 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 1 0 0 39 45 1 0 0 0 41 46 1 1 0 0 41 45 1 0 0 0 47 44 1 6 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 53 55 1 0 0 0 30 58 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 61 62 1 0 0 0 24 61 1 0 0 0 M END > CHEBI:145801 > N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E)) > 2 > N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-icosasphingosine; N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-eicosasphing-4-enine; Lc3Cer(d20:1(4E)); beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E)) > C41H73N2O18R > 882.023 > 881.48584 > 0 > [C@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO $$$$