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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 18.5625 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 15.0039 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 17.3250 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 10.0026 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 17.3250 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 18.5625 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 8.5737 17.3250 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 7.8592 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 18.5625 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 21 1 0 0 0 0 23 22 1 0 0 0 0 24 17 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 1 0 0 0 0 35 33 1 0 0 0 0 36 34 2 0 0 0 0 37 35 1 0 0 0 0 42 3 1 4 0 0 0 43 41 1 0 0 0 0 44 36 1 0 0 0 0 44 43 1 0 0 0 0 45 38 1 6 0 0 0 46 39 1 6 0 0 0 47 40 1 1 0 0 0 48 37 1 0 0 0 0 50 45 1 0 0 0 0 51 49 1 0 0 0 0 51 50 1 0 0 0 0 54 52 1 0 0 0 0 55 53 1 0 0 0 0 56 47 1 0 0 0 0 56 53 1 0 0 0 0 57 46 1 0 0 0 0 57 52 1 0 0 0 0 58 49 1 0 0 0 0 59 54 1 0 0 0 0 60 55 1 0 0 0 0 61 42 2 0 0 0 0 49 61 1 1 0 0 0 43 62 1 6 0 0 0 62 48 2 0 0 0 0 63 38 1 0 0 0 0 64 39 1 0 0 0 0 65 40 1 0 0 0 0 66 42 1 0 0 0 0 44 67 1 1 0 0 0 48 68 1 4 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 1 0 0 0 54 73 1 6 0 0 0 55 74 1 6 0 0 0 75 41 1 0 0 0 0 59 75 1 6 0 0 0 76 45 1 0 0 0 0 76 58 1 0 0 0 0 77 46 1 0 0 0 0 77 59 1 0 0 0 0 78 47 1 0 0 0 0 78 60 1 0 0 0 0 56 79 1 6 0 0 0 58 79 1 6 0 0 0 57 80 1 6 0 0 0 60 80 1 1 0 0 0 81 34 1 0 0 0 0 82 36 1 0 0 0 0 43 83 1 6 0 0 0 44 84 1 1 0 0 0 45 85 1 1 0 0 0 46 86 1 1 0 0 0 47 87 1 6 0 0 0 49 88 1 6 0 0 0 50 89 1 1 0 0 0 51 90 1 1 0 0 0 52 91 1 1 0 0 0 53 92 1 6 0 0 0 54 93 1 1 0 0 0 55 94 1 1 0 0 0 56 95 1 6 0 0 0 57 96 1 6 0 0 0 58 97 1 1 0 0 0 59 98 1 1 0 0 0 60 99 1 6 0 0 0 M END > BMDB0004893 > 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)CCCCCCCCCCCCCCCCCCCCC > InChI=1S/C60H112N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)52(71)57(46(39-64)77-59)80-60-55(74)53(72)56(47(40-65)78-60)79-58-49(61-42(3)66)51(70)50(69)45(38-63)76-58/h34,36,43-47,49-60,63-65,67,69-74H,4-33,35,37-41H2,1-3H3,(H,61,66)(H,62,68)/b36-34+/t43-,44+,45+,46+,47+,49+,50-,51+,52+,53+,54-,55+,56-,57+,58-,59+,60-/m0/s1 > WEORQUFMQXRODD-BXALOEOKSA-N > C60H112N2O18 > 1149.552 > 1148.791014774 > 20 > 192 > 136.04667009979573 > 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]docosanimidic acid > 5.89 > 9.571433257000002 > -4.93 > 1 > 3 > 0 > 6.017377972785326 > 5.3890191894421156 > 2.599524354210637 > 322.86000000000007 > 302.7662999999997 > 46 > 0 > 1.35e-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]docosanimidic acid > 0 > BMDB0004893 > Ganglioside GA2 (d18:1/22:0) > Asialo GM2; Bissulfogangliotetraosylceramide; G(A2) Ganglioside; GA2; GA2 Ganglioside; GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; Ganglio-N-triaosylceramide; Gangliotriosylceramide; Glycolipid G $$$$