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0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.6506 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -3.2250 0.0000 H 0 0 0 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-1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0367 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6381 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0588 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4574 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6347 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2362 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0228 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2497 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4028 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 39 1 0 0 0 0 20 2 1 1 0 0 0 2113 1 0 0 0 0 3 39 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 7 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 10 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 11 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 12 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 17 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 22 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 19 1 0 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 15 21 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 17 33 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 18 23 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 19 24 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 20 28 1 0 0 0 0 20 76 1 0 0 0 0 21 29 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 39 1 0 0 0 0 22 81 1 0 0 0 0 22 82 1 0 0 0 0 23 31 1 0 0 0 0 23 79 1 0 0 0 0 23 80 1 0 0 0 0 24 34 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 83 1 0 0 0 0 25 84 1 0 0 0 0 26 30 1 0 0 0 0 26 87 1 0 0 0 0 26 88 1 0 0 0 0 27 32 1 0 0 0 0 27 91 1 0 0 0 0 27 92 1 0 0 0 0 28 36 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 29 38 1 0 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 30 35 1 0 0 0 0 30 95 1 0 0 0 0 30 96 1 0 0 0 0 31 40 1 0 0 0 0 31 97 1 0 0 0 0 31 98 1 0 0 0 0 32 37 1 0 0 0 0 32 99 1 0 0 0 0 32100 1 0 0 0 0 33 37 2 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 34103 1 0 0 0 0 35 41 1 0 0 0 0 35104 1 0 0 0 0 35105 1 0 0 0 0 36 38 2 0 0 0 0 36106 1 0 0 0 0 37107 1 0 0 0 0 38108 1 0 0 0 0 40 42 1 0 0 0 0 40109 1 0 0 0 0 40110 1 0 0 0 0 41 43 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 42114 1 0 0 0 0 42115 1 0 0 0 0 42116 1 0 0 0 0 43117 1 0 0 0 0 43118 1 0 0 0 0 43119 1 0 0 0 0 M END > 56842674 > 1 > 597 > 3 > 1 > 36 > AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(Z,12R)-12-hydroxyoctadec-9-enyl] (Z)-docos-13-enoate > (Z)-13-docosenoic acid [(Z,12R)-12-hydroxyoctadec-9-enyl] ester > [(Z,12R)-12-hydroxyoctadec-9-enyl] (Z)-docos-13-enoate > [(Z,12R)-12-hydroxyoctadec-9-enyl] (Z)-docos-13-enoate > [(Z,12R)-12-oxidanyloctadec-9-enyl] (Z)-docos-13-enoate > (Z)-docos-13-enoic acid [(Z,12R)-12-hydroxyoctadec-9-enyl] ester > InChI=1S/C40H76O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h13-14,28,32,39,41H,3-12,15-27,29-31,33-38H2,1-2H3/b14-13-,32-28-/t39-/m1/s1 > XDWMAYJDCHDUGV-JFHHBPOISA-N > 16.1 > 604.57944628 > C40H76O3 > 605.0 > CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCC=CCC(CCCCCC)O > CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@@H](CCCCCC)O > 46.5 > 604.57944628 > 0 > 43 > 1 > 0 > 2 > 0 > 0 > 1 > 1 > 1 5 255 > 20 2 5 $$$$