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0 0 0 0 7.6030 4.2205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9539 1.7028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4219 2.6661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8709 5.2205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0141 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 5.2205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7369 5.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 4.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 0.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9672 1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 3.0237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4690 4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1409 0.4081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9550 0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7099 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5690 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 3.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1888 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 3.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8514 2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3146 -1.9631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8409 2.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2366 -2.3502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0329 -1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9549 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5662 -3.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7512 -1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0807 -3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0996 -6.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5008 -6.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2908 -4.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4730 3.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 3.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 6.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 5.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 6.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 6.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 4.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 3.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -0.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5068 3.5843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7790 4.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0059 5.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1590 5.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7069 0.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9973 0.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 -0.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1407 0.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 0.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0849 -0.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2035 0.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4690 6.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -0.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3846 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1291 1.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 3.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 2.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 -1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9305 1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4543 2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7512 3.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 2.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 0.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7430 -2.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3685 -1.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5778 -1.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9467 -2.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 1.5953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9341 -3.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -0.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4613 -2.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 -3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1587 -3.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6958 -3.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1263 -2.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2448 -1.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3761 -1.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7245 -5.6556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6059 -6.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 -6.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0071 -6.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8759 -6.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9944 -5.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7845 -4.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9157 -4.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 -5.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 28 1 0 0 0 0 20 2 1 1 0 0 0 2 40 1 0 0 0 0 22 3 1 6 0 0 0 3 38 1 0 0 0 0 23 4 1 1 0 0 0 4 41 1 0 0 0 0 5 29 1 0 0 0 0 5 38 1 0 0 0 0 26 6 1 6 0 0 0 6 83 1 0 0 0 0 32 7 1 6 0 0 0 7 44 1 0 0 0 0 34 8 1 1 0 0 0 8 42 1 0 0 0 0 9 31 2 0 0 0 0 10 38 2 0 0 0 0 11 40 2 0 0 0 0 12 41 2 0 0 0 0 13 42 2 0 0 0 0 14 44 2 0 0 0 0 46 15 1 1 0 0 0 15 99 1 0 0 0 0 16 56 1 0 0 0 0 16 59 1 0 0 0 0 17 56 2 0 0 0 0 50 18 1 6 0 0 0 18 56 1 0 0 0 0 18102 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 63 1 1 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 31 1 0 0 0 0 21 33 1 6 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 64 1 0 0 0 0 24 27 1 0 0 0 0 24 65 1 1 0 0 0 25 30 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 34 1 0 0 0 0 29 71 1 1 0 0 0 30 32 1 0 0 0 0 30 35 2 0 0 0 0 31 32 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 35 39 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 43 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 44 47 1 0 0 0 0 45 48 2 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 46 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 48 52 1 0 0 0 0 48 94 1 0 0 0 0 49 53 2 0 0 0 0 49 95 1 0 0 0 0 50 51 1 0 0 0 0 50 96 1 0 0 0 0 51 55 1 0 0 0 0 51 97 1 0 0 0 0 51 98 1 0 0 0 0 52 54 2 0 0 0 0 52100 1 0 0 0 0 53 54 1 0 0 0 0 53101 1 0 0 0 0 54103 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 55104 1 0 0 0 0 57108 1 0 0 0 0 57109 1 0 0 0 0 57110 1 0 0 0 0 58105 1 0 0 0 0 58106 1 0 0 0 0 58107 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 60111 1 0 0 0 0 60112 1 0 0 0 0 60113 1 0 0 0 0 61114 1 0 0 0 0 61115 1 0 0 0 0 61116 1 0 0 0 0 62117 1 0 0 0 0 62118 1 0 0 0 0 62119 1 0 0 0 0 M END > 6918412 > 1 > 1880 > 17 > 3 > 16 > AAADcfB+PgAAAAAAAAAAAAAAAABIASAAAAAwYIAAAAAaIECBAAAAHgAQCAAAD3zhmAYyCILABgCIAqDSGAICAAAkAAAIiIFICMkbNj6AtRyucQAn9gEfqYfK7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA== > InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1 > BWKDAMBGCPRVPI-ZQRPHVBESA-N > 3.7 > 871.362649 > C44H57NO17 > 871.91988 > CC1=C2C(C(=O)C3(C(CC4C(C3C(C5(C2(C)C)C(C1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C > CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]5(C2(C)C)[C@H]([C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C > 246 > 871.362649 > 0 > 62 > 12 > 0 > 0 > 0 > 0 > 1 > 6 > 1 5 255 > 46 15 5 50 18 6 19 63 5 20 2 5 21 33 6 24 65 5 29 71 5 22 3 6 23 4 5 45 48 8 45 49 8 48 52 8 49 53 8 52 54 8 53 54 8 26 6 6 32 7 6 34 8 5 $$$$