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21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 20.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 20.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 20.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4328 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 20.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 19.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 19.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 20.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 18.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 19.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 21.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 21.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 19.8000 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 13.5749 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 19.8000 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 21.0375 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 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 17 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 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 2 0 0 0 0 40 38 1 0 0 0 0 45 3 1 4 0 0 0 46 44 1 0 0 0 0 47 39 1 0 0 0 0 47 46 1 0 0 0 0 48 41 1 6 0 0 0 49 42 1 6 0 0 0 50 43 1 1 0 0 0 51 40 1 0 0 0 0 53 48 1 0 0 0 0 54 52 1 0 0 0 0 54 53 1 0 0 0 0 57 55 1 0 0 0 0 58 56 1 0 0 0 0 59 50 1 0 0 0 0 59 56 1 0 0 0 0 60 49 1 0 0 0 0 60 55 1 0 0 0 0 61 52 1 0 0 0 0 62 57 1 0 0 0 0 63 58 1 0 0 0 0 64 45 2 0 0 0 0 52 64 1 1 0 0 0 46 65 1 6 0 0 0 65 51 2 0 0 0 0 66 41 1 0 0 0 0 67 42 1 0 0 0 0 68 43 1 0 0 0 0 69 45 1 0 0 0 0 47 70 1 1 0 0 0 51 71 1 4 0 0 0 53 72 1 6 0 0 0 54 73 1 1 0 0 0 55 74 1 6 0 0 0 56 75 1 1 0 0 0 57 76 1 6 0 0 0 58 77 1 6 0 0 0 78 44 1 0 0 0 0 62 78 1 6 0 0 0 79 48 1 0 0 0 0 79 61 1 0 0 0 0 80 49 1 0 0 0 0 80 62 1 0 0 0 0 81 50 1 0 0 0 0 81 63 1 0 0 0 0 59 82 1 6 0 0 0 61 82 1 6 0 0 0 60 83 1 6 0 0 0 63 83 1 1 0 0 0 84 37 1 0 0 0 0 85 39 1 0 0 0 0 46 86 1 6 0 0 0 47 87 1 1 0 0 0 48 88 1 1 0 0 0 49 89 1 1 0 0 0 50 90 1 6 0 0 0 52 91 1 6 0 0 0 53 92 1 1 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 1 0 0 0 58 97 1 1 0 0 0 59 98 1 6 0 0 0 60 99 1 6 0 0 0 61100 1 1 0 0 0 62101 1 1 0 0 0 63102 1 6 0 0 0 M END > BMDB0004898 > 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)CCCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C63H118N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-51(71)65-46(47(70)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)44-78-62-57(76)55(74)60(49(42-67)80-62)83-63-58(77)56(75)59(50(43-68)81-63)82-61-52(64-45(3)69)54(73)53(72)48(41-66)79-61/h37,39,46-50,52-63,66-68,70,72-77H,4-36,38,40-44H2,1-3H3,(H,64,69)(H,65,71)/b39-37+/t46-,47+,48+,49+,50+,52+,53-,54+,55+,56+,57-,58+,59-,60+,61-,62+,63-/m0/s1 > KQEYYQSVAUWHOM-DXLPBKCASA-N > C63H118N2O18 > 1191.633 > 1190.837964968 > 20 > 201 > 141.59031826416867 > 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]pentacosanimidic acid > 6.33 > 10.905139252000001 > -5.10 > 1 > 3 > 0 > 6.017377972785326 > 5.3890191894421156 > 2.599524354210637 > 322.86000000000007 > 316.56929999999977 > 49 > 0 > 9.36e-03 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]pentacosanimidic acid > 0 > BMDB0004898 > Ganglioside GA2 (d18:1/25:0) > Asialo GM2; Bissulfogangliotetraosylceramide; G(A2) Ganglioside; GA2; GA2 Ganglioside; GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; Ganglio-N-triaosylceramide; Gangliotriosylceramide; Glycolipid G $$$$