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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 -7.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -11.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 -6.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -10.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -7.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -10.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -5.4243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 -8.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -6.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -9.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -10.3125 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 -1.6131 -9.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 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 2 0 0 0 0 19 17 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 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 45 3 1 0 0 0 0 45 36 1 0 0 0 0 46 4 1 4 0 0 0 47 5 1 4 0 0 0 48 36 1 6 0 0 0 49 44 1 0 0 0 0 50 34 1 0 0 0 0 50 49 1 0 0 0 0 51 37 1 0 0 0 0 52 38 1 0 0 0 0 53 39 1 0 0 0 0 54 40 1 1 0 0 0 55 41 1 0 0 0 0 56 42 1 6 0 0 0 57 43 1 1 0 0 0 58 35 1 0 0 0 0 59 51 1 0 0 0 0 60 52 1 0 0 0 0 61 48 1 0 0 0 0 62 53 1 0 0 0 0 63 54 1 0 0 0 0 63 61 1 0 0 0 0 64 55 1 0 0 0 0 66 65 1 0 0 0 0 68 56 1 0 0 0 0 68 65 1 0 0 0 0 69 57 1 0 0 0 0 70 59 1 0 0 0 0 70 62 1 0 0 0 0 71 60 1 0 0 0 0 71 64 1 0 0 0 0 72 67 1 0 0 0 0 72 69 1 0 0 0 0 73 48 1 0 0 0 0 74 66 1 0 0 0 0 75 67 1 0 0 0 0 78 37 1 0 0 0 0 78 76 1 6 0 0 0 79 38 1 0 0 0 0 79 77 1 6 0 0 0 80 46 2 0 0 0 0 59 80 1 1 0 0 0 81 47 2 0 0 0 0 60 81 1 1 0 0 0 49 82 1 6 0 0 0 82 58 2 0 0 0 0 83 39 1 0 0 0 0 84 40 1 0 0 0 0 85 41 1 0 0 0 0 86 42 1 0 0 0 0 87 43 1 0 0 0 0 88 45 2 0 0 0 0 89 46 1 0 0 0 0 90 47 1 0 0 0 0 50 91 1 6 0 0 0 51 92 1 1 0 0 0 52 93 1 1 0 0 0 53 94 1 1 0 0 0 58 95 1 4 0 0 0 61 96 1 1 0 0 0 62 97 1 6 0 0 0 63 98 1 6 0 0 0 64 99 1 6 0 0 0 65100 1 6 0 0 0 66101 1 1 0 0 0 67102 1 1 0 0 0 103 76 2 0 0 0 0 104 76 1 0 0 0 0 105 77 2 0 0 0 0 106 77 1 0 0 0 0 107 44 1 0 0 0 0 74107 1 6 0 0 0 108 54 1 0 0 0 0 108 73 1 0 0 0 0 109 56 1 0 0 0 0 109 74 1 0 0 0 0 110 57 1 0 0 0 0 110 75 1 0 0 0 0 68111 1 6 0 0 0 75111 1 1 0 0 0 69112 1 1 0 0 0 73112 1 1 0 0 0 55113 1 1 0 0 0 78113 1 1 0 0 0 114 70 1 0 0 0 0 114 78 1 0 0 0 0 115 71 1 0 0 0 0 115 79 1 0 0 0 0 72116 1 1 0 0 0 79116 1 1 0 0 0 117 16 1 0 0 0 0 118 18 1 0 0 0 0 119 32 1 0 0 0 0 120 34 1 0 0 0 0 48121 1 1 0 0 0 49122 1 6 0 0 0 50123 1 1 0 0 0 51124 1 6 0 0 0 52125 1 6 0 0 0 53126 1 1 0 0 0 54127 1 6 0 0 0 55128 1 1 0 0 0 56129 1 1 0 0 0 57130 1 6 0 0 0 59131 1 1 0 0 0 60132 1 1 0 0 0 61133 1 6 0 0 0 62134 1 1 0 0 0 63135 1 6 0 0 0 64136 1 1 0 0 0 65137 1 1 0 0 0 66138 1 6 0 0 0 67139 1 1 0 0 0 68140 1 6 0 0 0 69141 1 6 0 0 0 142 70 1 0 0 0 0 143 71 1 0 0 0 0 72144 1 6 0 0 0 73145 1 6 0 0 0 74146 1 1 0 0 0 75147 1 6 0 0 0 M END > CHEM040523 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(O)=N[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])CC(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])(CO)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(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C([H])=C([H])CCCCCCCCCCCCC > InChI=1S/C79H137N3O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(95)82-49(50(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-107-74-66(101)65(100)68(56(42-86)109-74)111-75-67(102)72(69(57(43-87)110-75)112-73-48(36-45(3)88)61(96)63(98)54(40-84)108-73)116-79(77(105)106)38-52(93)60(81-47(5)90)71(115-79)64(99)55(41-85)113-78(76(103)104)37-51(92)59(80-46(4)89)70(114-78)62(97)53(94)39-83/h16,18,32,34,48-57,59-75,83-87,91-94,96-102H,6-15,17,19-31,33,35-44H2,1-5H3,(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b18-16+,34-32+/t48-,49+,50-,51+,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69+,70?,71?,72-,73+,74-,75+,78-,79+/m1/s1 > RGJYAXNXZYDRCC-CDCOVEEZSA-N > C79H137N3O34 > 1672.952 > 1671.908348503 > 37 > 253 > 180.2909208999223 > 0 > 21 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.11 > 3.6131847953262923 > -4.45 > 1 > 5 > -2 > 3.211066562528773 > 2.702244662007754 > 2.2049591041437053 > 605.4200000000003 > 408.3718999999996 > 56 > 0 > 5.91e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD2 (d18:1/18:1(11Z)) $$$$