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0 0 0 0 0 0 0 3.3882 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5906 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3559 2.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 -2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5906 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4505 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 -4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4845 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 -4.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5906 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1616 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 -0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -3.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 0.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -2.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1616 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3899 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 -3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9202 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -2.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7327 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7327 0.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 -3.6952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3050 -0.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3899 -2.7767 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 10.5906 0.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 1.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 -4.1839 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 8.4472 -1.5360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 -1.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -5.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3050 0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 1.7640 0.0000 O 0 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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 -7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.1375 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 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1616 -1.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -1.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -4.4705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 0.1140 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 7.1683 2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -3.0632 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 8.4472 0.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 -0.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -3.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5906 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 1.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 -1.8173 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 2.1434 0.4125 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 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1616 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 0.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 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 -2.0625 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 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 20 2 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 19 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 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 49 3 1 0 0 0 0 50 4 1 0 0 0 0 51 5 1 0 0 0 0 52 48 1 0 0 0 0 53 38 1 0 0 0 0 53 52 1 0 0 0 0 54 40 1 0 0 0 0 55 41 1 0 0 0 0 56 42 1 0 0 0 0 57 43 1 0 0 0 0 58 44 1 0 0 0 0 59 45 1 0 0 0 0 60 46 1 0 0 0 0 61 47 1 0 0 0 0 62 39 1 0 0 0 0 63 54 1 0 0 0 0 64 55 1 0 0 0 0 65 56 1 0 0 0 0 66 57 1 0 0 0 0 67 58 1 0 0 0 0 68 59 1 0 0 0 0 69 60 1 0 0 0 0 71 70 1 0 0 0 0 73 61 1 0 0 0 0 73 70 1 0 0 0 0 74 63 1 0 0 0 0 74 66 1 0 0 0 0 75 64 1 0 0 0 0 75 68 1 0 0 0 0 76 65 1 0 0 0 0 76 69 1 0 0 0 0 77 67 1 0 0 0 0 77 72 1 0 0 0 0 78 71 1 0 0 0 0 79 72 1 0 0 0 0 83 40 1 0 0 0 0 83 80 1 0 0 0 0 84 41 1 0 0 0 0 84 81 1 0 0 0 0 85 42 1 0 0 0 0 85 82 1 0 0 0 0 86 49 2 3 0 0 0 86 63 1 0 0 0 0 87 50 2 3 0 0 0 87 64 1 0 0 0 0 88 51 2 3 0 0 0 88 65 1 0 0 0 0 89 52 1 0 0 0 0 89 62 2 3 0 0 0 90 43 1 0 0 0 0 91 44 1 0 0 0 0 92 45 1 0 0 0 0 93 46 1 0 0 0 0 94 47 1 0 0 0 0 95 49 1 0 0 0 0 96 50 1 0 0 0 0 97 51 1 0 0 0 0 98 53 1 0 0 0 0 99 54 1 0 0 0 0 100 55 1 0 0 0 0 101 56 1 0 0 0 0 102 57 1 0 0 0 0 103 62 1 0 0 0 0 104 66 1 0 0 0 0 105 67 1 0 0 0 0 106 68 1 0 0 0 0 107 69 1 0 0 0 0 108 70 1 0 0 0 0 109 71 1 0 0 0 0 110 72 1 0 0 0 0 111 80 2 0 0 0 0 112 80 1 0 0 0 0 113 81 2 0 0 0 0 114 81 1 0 0 0 0 115 82 2 0 0 0 0 116 82 1 0 0 0 0 117 48 1 0 0 0 0 117 78 1 0 0 0 0 118 58 1 0 0 0 0 118 79 1 0 0 0 0 119 61 1 0 0 0 0 119 78 1 0 0 0 0 120 73 1 0 0 0 0 120 79 1 0 0 0 0 121 59 1 0 0 0 0 121 83 1 0 0 0 0 122 60 1 0 0 0 0 122 84 1 0 0 0 0 123 74 1 0 0 0 0 123 83 1 0 0 0 0 124 75 1 0 0 0 0 124 84 1 0 0 0 0 125 76 1 0 0 0 0 125 85 1 0 0 0 0 126 77 1 0 0 0 0 126 85 1 0 0 0 0 127 20 1 0 0 0 0 128 21 1 0 0 0 0 129 52 1 0 0 0 0 130 53 1 0 0 0 0 131 54 1 0 0 0 0 132 55 1 0 0 0 0 133 56 1 0 0 0 0 134 57 1 0 0 0 0 135 58 1 0 0 0 0 136 59 1 0 0 0 0 137 60 1 0 0 0 0 138 61 1 0 0 0 0 139 63 1 0 0 0 0 140 64 1 0 0 0 0 141 65 1 0 0 0 0 142 66 1 0 0 0 0 143 67 1 0 0 0 0 144 68 1 0 0 0 0 145 69 1 0 0 0 0 146 70 1 0 0 0 0 147 71 1 0 0 0 0 148 72 1 0 0 0 0 149 73 1 0 0 0 0 150 74 1 0 0 0 0 151 75 1 0 0 0 0 152 76 1 0 0 0 0 153 77 1 0 0 0 0 154 78 1 0 0 0 0 155 79 1 0 0 0 0 M END > CHEM040618 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(O)=NC([H])(COC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(CO)C([H])(O)C([H])(OC3(CC([H])(O)C([H])(N=C(C)O)C([H])(O3)C([H])(O)C([H])(CO)OC3(CC([H])(O)C([H])(N=C(C)O)C([H])(O3)C([H])(O)C([H])(CO)OC3(CC([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(O)=O)C2([H])O)C([H])(O)C1([H])O)C([H])(O)CCCCCCCCCCCCCCC > InChI=1S/C85H150N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(103)89-52(53(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-117-78-71(109)70(108)73(61(47-94)119-78)120-79-72(110)77(67(105)58(44-91)118-79)126-85(82(115)116)42-56(101)65(88-51(5)97)76(125-85)69(107)60(46-93)122-84(81(113)114)41-55(100)64(87-50(4)96)75(124-84)68(106)59(45-92)121-83(80(111)112)40-54(99)63(86-49(3)95)74(123-83)66(104)57(102)43-90/h20-21,52-61,63-79,90-94,98-102,104-110H,6-19,22-48H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,103)(H,111,112)(H,113,114)(H,115,116)/b21-20+ > ZRZLPBMRQBPBKQ-QZQOTICOSA-N > C85H150N4O37 > 1820.126 > 1818.997891786 > 41 > 276 > 199.46098280021684 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-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 > 2.12 > 4.854003076543789 > -4.71 > 1 > 5 > -3 > 2.553607177047795 > 2.1063355830419286 > 3.364909932452347 > 678.4700000000005 > 441.2629999999995 > 63 > 0 > 3.57e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-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 GT3 (d18:0/25:0) $$$$