66896441 -OEChem-05191316372D 121126 0 1 0 0 0 0 0999 V2000 7.5402 0.0000 0.0000 Al 0 0 0 0 0 15 0 0 0 0 0 0 6.6036 6.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 10.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 8.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2866 12.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7767 13.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 5.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 6.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 8.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 5.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 10.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 10.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 3.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 2.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 3.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 5.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 6.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 8.3963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3547 8.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2647 8.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9967 8.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3466 7.3479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1468 7.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 6.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2487 6.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9967 9.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8907 10.4310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7967 9.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8907 8.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4278 8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 8.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 7.3407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2647 9.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 8.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 9.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3389 7.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 10.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8656 11.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 10.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 12.0726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9146 5.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9146 5.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 11.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6666 9.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2868 12.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2867 12.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 7.3473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8716 6.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0075 7.3540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8793 8.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0114 8.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9998 5.3540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8832 9.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 4.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1280 3.8574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2678 5.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2639 4.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4037 5.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0008 9.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 6.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3648 6.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7559 7.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 6.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6497 6.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6202 10.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4861 7.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2843 7.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8360 9.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 9.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0058 8.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4076 8.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 6.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2985 7.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1720 7.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2484 8.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 9.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 8.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9824 9.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3672 10.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7424 9.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7563 7.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5510 7.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9214 8.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 11.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6431 12.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2573 11.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9496 9.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3514 10.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2266 5.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 6.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3764 6.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 5.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 5.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3514 11.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9496 12.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 8.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2059 9.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9725 9.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8201 13.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9706 13.4661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7534 12.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 6.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 6.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5904 13.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 7.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 9.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 8.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 5.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 7.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 8.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 3.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 3.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 5.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 10.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 4.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 3.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 2.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 3.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 2 1 1 0 0 0 48 2 1 6 0 0 0 3 33 2 0 0 0 0 4 48 1 0 0 0 0 4 51 1 0 0 0 0 5 47 1 0 0 0 0 5106 1 0 0 0 0 6 47 2 0 0 0 0 49 7 1 6 0 0 0 53 7 1 1 0 0 0 50 8 1 1 0 0 0 8111 1 0 0 0 0 52 9 1 6 0 0 0 9112 1 0 0 0 0 10 53 1 0 0 0 0 10 57 1 0 0 0 0 11 54 1 0 0 0 0 11116 1 0 0 0 0 12 54 2 0 0 0 0 55 13 1 6 0 0 0 13118 1 0 0 0 0 56 14 1 1 0 0 0 14119 1 0 0 0 0 58 15 1 6 0 0 0 15120 1 0 0 0 0 16 59 1 0 0 0 0 16121 1 0 0 0 0 17 59 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 1 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 19 36 1 1 0 0 0 20 33 1 0 0 0 0 20 60 1 6 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 21 37 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 61 1 6 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 32 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 38 2 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 27 66 1 1 0 0 0 28 31 1 0 0 0 0 28 40 1 0 0 0 0 28 45 1 1 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 35 1 0 0 0 0 32 73 1 0 0 0 0 33 38 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 39 41 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 44 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 44 1 0 0 0 0 41 46 1 6 0 0 0 41 47 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 48 49 1 0 0 0 0 48104 1 0 0 0 0 49 50 1 0 0 0 0 49105 1 0 0 0 0 50 52 1 0 0 0 0 50107 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 1 0 0 0 51108 1 0 0 0 0 52109 1 0 0 0 0 53 55 1 0 0 0 0 53110 1 0 0 0 0 55 56 1 0 0 0 0 55113 1 0 0 0 0 56 58 1 0 0 0 0 56114 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 1 0 0 0 57115 1 0 0 0 0 58117 1 0 0 0 0 M END > 66896441 > 1 > 1730 > 16 > 8 > 7 > AAADcfB8PgAAABAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;aluminum > (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;aluminum > (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;aluminum > (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;aluminum > (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;aluminum > InChI=1S/C42H62O16.Al/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 > NOWFWHHARBXYQV-OOFFSTKBSA-N > 849.385325 > C42H62AlO16 > 849.913619 > CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Al] > C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[Al] > 267 > 849.385325 > 0 > 59 > 19 > 0 > 0 > 0 > 0 > 2 > 5 > 1 5 255 > 55 13 6 56 14 5 58 15 6 18 34 5 19 36 5 32 2 5 48 2 6 20 60 6 21 37 6 22 61 6 27 66 5 28 45 5 41 46 6 51 54 5 57 59 5 49 7 6 53 7 5 50 8 5 52 9 6 $$$$