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29.0916 -1.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 27.6516 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 28.4276 -5.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 24.8612 -5.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 25.5700 -5.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.4390 -5.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.0363 -5.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0148 -6.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.4825 -7.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 21.1191 -10.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3826 -10.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.6924 -10.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.7388 -9.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 19.0486 -8.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3121 -9.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.2657 -9.9738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 18.9559 -10.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3909 -11.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.4498 -11.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5292 -10.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8390 -9.8935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 17.4040 -9.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1658 -8.5024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 17.7308 -7.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4927 -7.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 18.0576 -6.5102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 17.8195 -5.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3845 -5.1191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 18.1463 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.3432 -4.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1876 -5.3077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 19.4258 -6.0977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 18.8607 -6.6989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 19.0989 -7.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.2289 -6.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.7526 -4.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3627 -8.3138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.7978 -8.9150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 16.0359 -9.7048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 15.4709 -10.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9947 -8.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1245 -7.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5137 -10.6516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 19.7851 -8.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 21.2117 -8.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 6 0 0 0\n 4 6 1 0 0 0 0\n 7 6 1 0 0 0 0\n 8 7 1 0 0 0 0\n 2 8 1 0 0 0 0\n 8 9 1 6 0 0 0\n 6 10 1 1 0 0 0\n 6 11 1 0 0 0 0\n 11 12 1 0 0 0 0\n 13 12 1 0 0 0 0\n 4 13 1 0 0 0 0\n 11 14 1 0 0 0 0\n 14 15 1 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 19 18 1 6 0 0 0\n 19 20 1 0 0 0 0\n 20 21 1 1 0 0 0\n 21 22 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 24 25 1 1 0 0 0\n 25 26 1 0 0 0 0\n 24 27 1 0 0 0 0\n 28 27 1 0 0 0 0\n 29 28 1 0 0 0 0\n 22 29 1 0 0 0 0\n 29 30 1 6 0 0 0\n 28 31 1 1 0 0 0\n 27 32 1 6 0 0 0\n 22 33 1 6 0 0 0\n 20 34 1 0 0 0 0\n 34 35 1 6 0 0 0\n 34 36 1 0 0 0 0\n 37 36 1 0 0 0 0\n 38 37 1 0 0 0 0\n 19 38 1 0 0 0 0\n 37 39 1 6 0 0 0\n 39 40 1 0 0 0 0\n 41 40 1 6 0 0 0\n 41 42 1 0 0 0 0\n 42 43 1 0 0 0 0\n 43 44 1 6 0 0 0\n 44 45 1 0 0 0 0\n 43 46 1 0 0 0 0\n 47 46 1 0 0 0 0\n 48 47 1 0 0 0 0\n 41 48 1 0 0 0 0\n 48 49 1 1 0 0 0\n 47 50 1 6 0 0 0\n 46 51 1 1 0 0 0\n 36 52 1 1 0 0 0\n 17 53 1 6 0 0 0\n 53 54 1 0 0 0 0\n 53 55 1 0 0 0 0\n 53 56 1 0 0 0 0\n 14 57 1 6 0 0 0\n 11 58 1 6 0 0 0\n 3 59 1 0 0 0 0\n 59 60 1 0 0 0 0\n 61 60 2 0 0 0 0\n 62 61 1 0 0 0 0\n 2 62 1 0 0 0 0\n 62 63 1 0 0 0 0\n 63 64 1 0 0 0 0\n 64 65 1 0 0 0 0\n 66 65 1 0 0 0 0\n 61 66 1 0 0 0 0\n 66 67 1 0 0 0 0\n 66 68 1 0 0 0 0\n 65 69 1 1 0 0 0\n 69 70 1 0 0 0 0\n 70 71 1 0 0 0 0\n 71 72 1 0 0 0 0\n 72 73 1 1 0 0 0\n 73 74 1 0 0 0 0\n 75 74 1 6 0 0 0\n 75 76 1 0 0 0 0\n 76 77 1 0 0 0 0\n 77 78 1 6 0 0 0\n 78 79 1 0 0 0 0\n 77 80 1 0 0 0 0\n 81 80 1 0 0 0 0\n 82 81 1 0 0 0 0\n 75 82 1 0 0 0 0\n 82 83 1 1 0 0 0\n 81 84 1 6 0 0 0\n 80 85 1 1 0 0 0\n 72 86 1 0 0 0 0\n 87 86 1 0 0 0 0\n 88 87 1 0 0 0 0\n 70 88 1 0 0 0 0\n 88 89 1 6 0 0 0\n 87 90 1 1 0 0 0\n 86 91 1 6 0 0 0\n 70 92 1 6 0 0 0\n 62 93 1 6 0 0 0\n 3 94 1 1 0 0 0\nM END", "smiles": "C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O[C@@]3([H])[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@]4([H])CC[C@@]5(C)[C@]6([H])CC=C7[C@@]([H])(CC[C@@H](C7(C)C)O[C@@]8([H])[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]9[C@@H]([C@H]([C@@H]([C@@H](CO)O9)O)O)O)O8)O)O)O)[C@]6(C)[C@@H](C[C@]45C)O", "formula": "C60H102O29", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 35, "ez_centers": 0, "molecular_weight": "1287.4369", "optical_activity": "UNSPECIFIED", "references": [ "a22fc463-7512-4224-9f40-1f833f7f748e" ], "stereo_centers": 35 }, "unii": "ZFF6Z51TUR" } ] }