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0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 1.5505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0795 2.0392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6098 1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1401 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7044 2.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 3.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 1.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 1.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 3.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 1.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 -0.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -1.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 2.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 2.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 1.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 1.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 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 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 14 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 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 2 0 0 0 0 28 26 1 0 0 0 0 36 3 1 4 0 0 0 37 4 1 4 0 0 0 38 35 1 0 0 0 0 39 27 1 0 0 0 0 39 38 1 0 0 0 0 40 29 1 0 0 0 0 41 30 1 0 0 0 0 42 31 1 1 0 0 0 43 32 1 1 0 0 0 44 33 1 6 0 0 0 45 34 1 1 0 0 0 46 28 1 0 0 0 0 47 40 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 50 1 0 0 0 0 54 52 1 0 0 0 0 55 53 1 0 0 0 0 57 44 1 0 0 0 0 57 53 1 0 0 0 0 58 45 1 0 0 0 0 59 48 1 0 0 0 0 59 51 1 0 0 0 0 60 47 1 0 0 0 0 60 49 1 0 0 0 0 61 56 1 0 0 0 0 61 58 1 0 0 0 0 62 48 1 0 0 0 0 63 55 1 0 0 0 0 64 54 1 0 0 0 0 65 56 1 0 0 0 0 67 29 1 0 0 0 0 67 66 1 6 0 0 0 68 36 2 0 0 0 0 47 68 1 1 0 0 0 69 37 2 0 0 0 0 48 69 1 6 0 0 0 38 70 1 1 0 0 0 70 46 2 0 0 0 0 71 30 1 0 0 0 0 72 31 1 0 0 0 0 73 32 1 0 0 0 0 74 33 1 0 0 0 0 75 34 1 0 0 0 0 76 36 1 0 0 0 0 77 37 1 0 0 0 0 39 78 1 6 0 0 0 40 79 1 1 0 0 0 41 80 1 6 0 0 0 46 81 1 4 0 0 0 49 82 1 1 0 0 0 50 83 1 1 0 0 0 51 84 1 1 0 0 0 52 85 1 1 0 0 0 53 86 1 6 0 0 0 54 87 1 1 0 0 0 55 88 1 6 0 0 0 56 89 1 1 0 0 0 90 66 2 0 0 0 0 91 66 1 0 0 0 0 92 35 1 0 0 0 0 63 92 1 6 0 0 0 93 43 1 0 0 0 0 93 62 1 0 0 0 0 94 42 1 0 0 0 0 94 64 1 0 0 0 0 95 44 1 0 0 0 0 95 63 1 0 0 0 0 96 45 1 0 0 0 0 96 65 1 0 0 0 0 57 97 1 6 0 0 0 65 97 1 1 0 0 0 58 98 1 1 0 0 0 62 98 1 1 0 0 0 59 99 1 6 0 0 0 64 99 1 1 0 0 0 100 60 1 0 0 0 0 100 67 1 0 0 0 0 61101 1 1 0 0 0 67101 1 1 0 0 0 102 25 1 0 0 0 0 103 27 1 0 0 0 0 38104 1 1 0 0 0 39105 1 6 0 0 0 40106 1 6 0 0 0 41107 1 6 0 0 0 42108 1 6 0 0 0 43109 1 6 0 0 0 44110 1 1 0 0 0 45111 1 6 0 0 0 47112 1 1 0 0 0 48113 1 1 0 0 0 49114 1 6 0 0 0 50115 1 6 0 0 0 51116 1 6 0 0 0 52117 1 6 0 0 0 53118 1 1 0 0 0 54119 1 1 0 0 0 55120 1 1 0 0 0 56121 1 1 0 0 0 57122 1 6 0 0 0 58123 1 6 0 0 0 59124 1 6 0 0 0 125 60 1 0 0 0 0 61126 1 6 0 0 0 62127 1 6 0 0 0 63128 1 1 0 0 0 64129 1 6 0 0 0 65130 1 6 0 0 0 M END > BMDB0004853 > 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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])N=C(C)O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@@]([H])(O)[C@@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCC > InChI=1S/C67H119N3O31/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-39(78)38(70-46(81)28-26-24-22-19-14-12-10-8-6-2)35-92-63-55(88)53(86)57(44(33-74)95-63)97-65-56(89)61(101-67(66(90)91)29-40(79)47(68-36(3)76)60(100-67)49(82)41(80)30-71)58(45(34-75)96-65)98-62-48(69-37(4)77)59(51(84)43(32-73)93-62)99-64-54(87)52(85)50(83)42(31-72)94-64/h25,27,38-45,47-65,71-75,78-80,82-89H,5-24,26,28-35H2,1-4H3,(H,68,76)(H,69,77)(H,70,81)(H,90,91)/b27-25+/t38-,39+,40-,41-,42+,43+,44+,45+,47+,48+,49-,50-,51-,52-,53+,54+,55-,56+,57+,58-,59+,60?,61+,62-,63+,64-,65-,67-/m0/s1 > IGYLDXYJGKHLKB-RMEBSQRQSA-N > C67H119N3O31 > 1462.679 > 1461.782754064 > 34 > 220 > 156.23413692460514 > 0 > 20 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.64 > 1.173753506068437 > -3.88 > 1 > 5 > -1 > 5.094930441248309 > 2.98089859967372 > 2.3674625567751324 > 551.0500000000003 > 349.96259999999955 > 46 > 0 > 1.92e-01 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004853 > Ganglioside GM1 (18:1/12:0) > 1-O-[O-(N-acetyl-a-neuraminosyl)-(2)-O-[O-b-D-galactopyranosyl-(1)-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1)]-O-b-D-galactopyranosyl-(1)-b-D-glucopyranosyl]-Ceramide; 1-O-[O-(N-acetyl-a-neuraminosyl)-(2->3)-O-[O-b-D galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-b-D-glucopyranosyl]-Ceramide; 1-O-[O-(N-acetyl-alpha-neuraminosyl)-(2)-O-[O-beta-delta-galactopyranosyl-(1)-2-(acetylamino)-2-deoxy-beta-delta-galactopyranosyl-(1)]-O-beta-delta-galactopyranosyl-(1)-beta-delta-glucopyranosyl]-Ceramide; 1-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-[O-beta-D galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-galactopyranosyl-(1->4)]-O-beta-delta-galactopyranosyl-(1->4)-beta-delta-glucopyranosyl]-Ceramide; D-Galactosyl-1,3-beta-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-Nacylsphingosine; D-Galactosyl-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; delta-Galactosyl-1,3-beta-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosyl-Nacylsphingosine; delta-Galactosyl-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2>3)Gal-beta1->4Glc-beta1->1'Cer; Ganglioside GM1; GM1; GM1a; II3NeuAcGgOse4Cer; N-acetyl-Ganglioside GM1; N-Acetylganglioside GM1; NeuAc-GM1a $$$$