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0 -0.8250 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 10.7171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9625 6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4375 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 10.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 10.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5980 7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 11.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 10.0026 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 7.8592 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 16.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 17.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 15.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9750 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 15.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 8.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 11.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 7.1447 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 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 21 2 0 0 0 0 26 22 1 0 0 0 0 27 23 2 0 0 0 0 28 24 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 31 27 1 0 0 0 0 32 28 2 0 0 0 0 33 29 1 0 0 0 0 34 30 1 0 0 0 0 35 31 1 0 0 0 0 36 32 1 0 0 0 0 37 33 2 0 0 0 0 38 34 2 0 0 0 0 39 35 2 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 38 1 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 42 1 0 0 0 0 47 43 1 0 0 0 0 48 44 1 0 0 0 0 49 45 1 0 0 0 0 50 46 1 0 0 0 0 51 47 1 0 0 0 0 52 48 1 0 0 0 0 53 49 1 0 0 0 0 54 50 1 0 0 0 0 55 51 1 0 0 0 0 56 52 1 0 0 0 0 57 53 1 0 0 0 0 58 54 1 0 0 0 0 59 55 1 0 0 0 0 60 56 1 0 0 0 0 61 57 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 64 60 1 0 0 0 0 65 61 1 0 0 0 0 66 62 1 0 0 0 0 67 63 1 0 0 0 0 68 64 1 0 0 0 0 75 69 1 0 0 0 0 75 70 1 0 0 0 0 76 71 1 0 0 0 0 76 73 1 0 0 0 0 77 72 1 0 0 0 0 77 74 1 0 0 0 0 78 65 1 0 0 0 0 79 66 1 0 0 0 0 80 67 1 0 0 0 0 81 68 1 0 0 0 0 82 75 1 0 0 0 0 83 78 2 0 0 0 0 84 79 2 0 0 0 0 85 80 2 0 0 0 0 86 81 2 0 0 0 0 91 71 1 0 0 0 0 91 78 1 0 0 0 0 92 72 1 0 0 0 0 92 79 1 0 0 0 0 93 69 1 0 0 0 0 94 70 1 0 0 0 0 95 73 1 0 0 0 0 96 74 1 0 0 0 0 76 97 1 1 0 0 0 97 80 1 0 0 0 0 77 98 1 6 0 0 0 98 81 1 0 0 0 0 99 87 1 0 0 0 0 99 88 2 0 0 0 0 99 93 1 0 0 0 0 99 95 1 0 0 0 0 100 89 1 0 0 0 0 100 90 2 0 0 0 0 100 94 1 0 0 0 0 100 96 1 0 0 0 0 101 21 1 0 0 0 0 102 23 1 0 0 0 0 103 25 1 0 0 0 0 104 27 1 0 0 0 0 105 28 1 0 0 0 0 106 32 1 0 0 0 0 107 33 1 0 0 0 0 108 34 1 0 0 0 0 109 35 1 0 0 0 0 110 37 1 0 0 0 0 111 38 1 0 0 0 0 112 39 1 0 0 0 0 113 75 1 0 0 0 0 76114 1 1 0 0 0 77115 1 6 0 0 0 M END > CHEM039520 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)COP(O)(=O)OCC([H])(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,23,25,27-28,32-35,37-39,75-77,82H,5-20,22,24,26,29-31,36,40-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21+,27-23+,32-28+,37-33+,38-34+,39-35+/t75?,76-,77-/m1/s1 > TWHKWZFSAJVKAY-JENXDNQXSA-N > C81H146O17P2 > 1453.99 > 1453.003527237 > 9 > 246 > 173.83848552771673 > 0 > 3 > 0 > 0 > [(2R)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy][2-hydroxy-3-({hydroxy[(2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid > 9.17 > 25.09813644133333 > -7.30 > 0 > 0 > -2 > 2.191804358217231 > 1.589737614322373 > -3.4105029523385797 > 236.9499999999999 > 413.6092999999997 > 80 > 0 > 7.24e-05 g/l > (2R)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy(2-hydroxy-3-{[hydroxy((2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid > 0 > CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(11Z)) $$$$