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0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2894 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 15.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 17 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 2 0 0 0 0 35 33 1 0 0 0 0 40 3 1 4 0 0 0 41 39 1 0 0 0 0 42 34 1 0 0 0 0 42 41 1 0 0 0 0 43 36 1 6 0 0 0 44 37 1 6 0 0 0 45 38 1 1 0 0 0 46 35 1 0 0 0 0 48 43 1 0 0 0 0 49 47 1 0 0 0 0 49 48 1 0 0 0 0 52 50 1 0 0 0 0 53 51 1 0 0 0 0 54 45 1 0 0 0 0 54 51 1 0 0 0 0 55 44 1 0 0 0 0 55 50 1 0 0 0 0 56 47 1 0 0 0 0 57 52 1 0 0 0 0 58 53 1 0 0 0 0 59 40 2 0 0 0 0 47 59 1 1 0 0 0 41 60 1 6 0 0 0 60 46 2 0 0 0 0 61 36 1 0 0 0 0 62 37 1 0 0 0 0 63 38 1 0 0 0 0 64 40 1 0 0 0 0 42 65 1 1 0 0 0 46 66 1 4 0 0 0 48 67 1 6 0 0 0 49 68 1 1 0 0 0 50 69 1 6 0 0 0 51 70 1 1 0 0 0 52 71 1 6 0 0 0 53 72 1 6 0 0 0 73 39 1 0 0 0 0 57 73 1 6 0 0 0 74 43 1 0 0 0 0 74 56 1 0 0 0 0 75 44 1 0 0 0 0 75 57 1 0 0 0 0 76 45 1 0 0 0 0 76 58 1 0 0 0 0 54 77 1 6 0 0 0 56 77 1 6 0 0 0 55 78 1 6 0 0 0 58 78 1 1 0 0 0 79 32 1 0 0 0 0 80 34 1 0 0 0 0 41 81 1 6 0 0 0 42 82 1 1 0 0 0 43 83 1 1 0 0 0 44 84 1 1 0 0 0 45 85 1 6 0 0 0 47 86 1 6 0 0 0 48 87 1 1 0 0 0 49 88 1 1 0 0 0 50 89 1 1 0 0 0 51 90 1 6 0 0 0 52 91 1 1 0 0 0 53 92 1 1 0 0 0 54 93 1 6 0 0 0 55 94 1 6 0 0 0 56 95 1 1 0 0 0 57 96 1 1 0 0 0 58 97 1 6 0 0 0 M END > BMDB0004892 > bmdb > [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C58H108N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(66)60-41(42(65)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-73-57-52(71)50(69)55(44(37-62)75-57)78-58-53(72)51(70)54(45(38-63)76-58)77-56-47(59-40(3)64)49(68)48(67)43(36-61)74-56/h32,34,41-45,47-58,61-63,65,67-72H,4-31,33,35-39H2,1-3H3,(H,59,64)(H,60,66)/b34-32+/t41-,42+,43+,44+,45+,47+,48-,49+,50+,51+,52-,53+,54-,55+,56-,57+,58-/m0/s1 > HLSJDAQSPFTWRE-JZWFZBAESA-N > C58H108N2O18 > 1121.498 > 1120.759714646 > 20 > 186 > 131.86568569693816 > 0 > 12 > 0 > 0 > N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid > 5.55 > 8.682295927 > -4.83 > 1 > 3 > 0 > 6.017377972785326 > 5.3890191894421156 > 2.599524354210637 > 322.86000000000007 > 293.5642999999998 > 44 > 0 > 1.67e-02 g/l > N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid > 0 > BMDB0004892 > Ganglioside GA2 (d18:1/20:0) > Asialo GM2; Bissulfogangliotetraosylceramide; G(A2) Ganglioside; GA2; GA2 Ganglioside; GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; Ganglio-N-triaosylceramide; Gangliotriosylceramide; Glycolipid G $$$$