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0 0\n 13.9329 -9.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1460 -9.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1460 -10.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2339 -6.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9192 -7.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4988 -6.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8621 -6.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6964 -6.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.3093 -5.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0850 -5.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2474 -4.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0244 -4.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6379 -3.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4714 -3.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7005 -4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1898 -3.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4147 -2.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5783 -4.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5813 -2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0787 -2.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5108 -2.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0084 -2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4405 -2.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9380 -2.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3705 -2.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8676 -3.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3002 -2.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7976 -3.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2298 -2.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7273 -3.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1594 -3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6569 -3.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0894 -3.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5866 -3.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0191 -3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5165 -3.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9487 -3.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4462 -3.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8783 -3.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3758 -3.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 2 0 0 0 0\n 4 5 1 0 0 0 0\n 6 1 1 0 0 0 0\n 5 6 2 0 0 0 0\n 7 6 1 0 0 0 0\n 8 7 1 0 0 0 0\n 9 1 1 0 0 0 0\n 8 9 1 0 0 0 0\n 10 9 2 0 0 0 0\n 12 2 1 0 0 0 0\n 14 13 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 4 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 5 1 0 0 0 0\n 16 17 1 0 0 0 0\n 18 17 2 0 0 0 0\n 19 18 1 0 0 0 0\n 19 7 2 0 0 0 0\n 20 19 1 0 0 0 0\n 21 20 2 0 0 0 0\n 22 8 2 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 2 0 0 0 0\n 24 10 1 0 0 0 0\n 25 24 1 0 0 0 0\n 26 11 1 0 0 0 0\n 25 26 1 0 0 0 0\n 27 26 2 0 0 0 0\n 27 28 1 0 0 0 0\n 29 28 1 0 0 0 0\n 29 30 2 0 0 0 0\n 30 13 1 0 0 0 0\n 31 30 1 0 0 0 0\n 31 32 1 0 0 0 0\n 32 14 1 0 0 0 0\n 33 32 2 0 0 0 0\n 34 16 2 0 0 0 0\n 33 34 1 0 0 0 0\n 35 34 1 0 0 0 0\n 35 36 2 0 0 0 0\n 36 18 1 0 0 0 0\n 37 36 1 0 0 0 0\n 37 20 1 0 0 0 0\n 38 37 2 0 0 0 0\n 39 38 1 0 0 0 0\n 40 21 1 0 0 0 0\n 39 40 2 0 0 0 0\n 41 23 1 0 0 0 0\n 40 41 1 0 0 0 0\n 42 41 2 0 0 0 0\n 42 43 1 0 0 0 0\n 43 25 2 0 0 0 0\n 44 43 1 0 0 0 0\n 45 27 1 0 0 0 0\n 44 45 2 0 0 0 0\n 46 45 1 0 0 0 0\n 46 29 1 0 0 0 0\n 47 46 2 0 0 0 0\n 47 48 1 0 0 0 0\n 48 31 2 0 0 0 0\n 49 48 1 0 0 0 0\n 50 33 1 0 0 0 0\n 49 50 2 0 0 0 0\n 50 51 1 0 0 0 0\n 51 35 1 0 0 0 0\n 52 51 2 0 0 0 0\n 52 38 1 0 0 0 0\n 53 52 1 0 0 0 0\n 54 39 1 0 0 0 0\n 53 54 1 0 0 0 0\n 55 42 1 0 0 0 0\n 54 55 2 0 0 0 0\n 56 55 1 0 0 0 0\n 56 44 1 0 0 0 0\n 57 47 1 0 0 0 0\n 57 56 2 0 0 0 0\n 58 49 1 0 0 0 0\n 58 57 1 0 0 0 0\n 58 53 2 0 0 0 0\n 59 12 1 0 0 0 0\n 28 59 2 0 0 0 0\n 3 60 1 0 0 0 0\n 13 60 2 0 0 0 0\n 60 59 1 0 0 0 0\n 12 61 2 0 0 0 0\n 11 62 2 0 0 0 0\n 11 63 1 0 0 0 0\n 10 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 2 0 0 0 0\n 67 66 1 0 0 0 0\n 68 67 2 0 0 0 0\n 69 68 1 0 0 0 0\n 70 69 2 0 0 0 0\n 65 70 1 0 0 0 0\n 67 71 1 0 0 0 0\n 68 72 1 0 0 0 0\n 71 73 1 0 0 0 0\n 72 74 1 0 0 0 0\n 74 75 1 0 0 0 0\n 75 76 1 0 0 0 0\n 76 77 1 0 0 0 0\n 77 78 1 0 0 0 0\n 78 79 1 0 0 0 0\n 79 80 1 0 0 0 0\n 80 81 1 0 0 0 0\n 81 82 1 0 0 0 0\n 82 83 1 0 0 0 0\n 83 84 1 0 0 0 0\n 84 85 1 0 0 0 0\n 85 86 1 0 0 0 0\n 86 87 1 0 0 0 0\n 87 88 1 0 0 0 0\n 88 89 1 0 0 0 0\n 89 90 1 0 0 0 0\n 90 91 1 0 0 0 0\n 91 92 1 0 0 0 0\n 92 93 1 0 0 0 0\n 93 94 1 0 0 0 0\n 94 95 1 0 0 0 0\nM END", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOc1ccc(cc1OC)Cn2c3c-4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%11c%16c%10c%17c8c%18c%19c%17c%20c%16c%21c%15c%22c%14c%23c%24c%13c%25c%12c9c7c%26c%25c%27c%24c%28c%23c%29c%22c%30c%21c%20c%31c%19c(c4c%186)C(=O)c%31c%30-c%29c(c%28c3c%27c%265)c2=O", "formula": "C90H53NO4", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "1212.3914", "optical_activity": "NONE", "references": [ "e6d21495-aa97-4db8-9157-161728b7f1cd", "fd5050bf-f5ce-4be6-a19c-69a7d0ae9238" ], "stereo_centers": 0 }, "unii": "ML1L47JX7R" } ] }