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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0034 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7144 -7.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2886 -7.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1656 -10.3151 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 15.9850 -10.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1619 -9.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8695 -9.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5843 -9.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8695 -8.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7142 -10.8638 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 16.5337 -10.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9416 -11.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7681 -11.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.1796 -12.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 18.1796 -10.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7395 -13.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4507 -13.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4543 -14.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1981 -14.3472 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 15.1980 -15.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9056 -15.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7213 -15.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1257 -16.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1257 -14.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3793 -17.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7907 -18.6427 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7835 -19.4693 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.0689 -19.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4368 -18.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1552 -18.2565 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 12.7362 -18.8485 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0\n 12.3176 -19.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7326 -20.2779 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 13.4763 -18.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3535 -17.6536 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 13.9383 -17.0653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8336 -16.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5845 -15.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1476 -16.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9778 -16.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4073 -17.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2268 -17.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0031 -17.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4146 -18.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1764 -17.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7505 -17.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5342 -17.5201 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0\n 12.1227 -16.8017 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 1 0 0 0\n 1 3 1 0 0 0 0\n 67 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 6 5 2 0 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 9 8 1 0 0 0 0\n 9 10 1 1 0 0 0\n 11 9 1 0 0 0 0\n 9 29 1 0 0 0 0\n 12 11 2 0 0 0 0\n 11 28 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 12 1 0 0 0 0\n 15 14 2 0 0 0 0\n 61 14 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 2 0 0 0 0\n 16 58 1 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 2 0 0 0 0\n 52 18 1 0 0 0 0\n 19 20 1 0 0 0 0\n 20 21 2 0 0 0 0\n 46 20 1 0 0 0 0\n 22 21 1 0 0 0 0\n 21 23 1 0 0 0 0\n 23 24 2 0 0 0 0\n 40 23 1 0 0 0 0\n 25 24 1 0 0 0 0\n 25 26 1 6 0 0 0\n 27 25 1 0 0 0 0\n 34 25 1 0 0 0 0\n 28 27 1 0 0 0 0\n 29 27 1 0 0 0 0\n 29 30 1 1 0 0 0\n 31 30 1 0 0 0 0\n 32 31 1 0 0 0 0\n 33 31 2 0 0 0 0\n 34 35 1 6 0 0 0\n 34 36 1 0 0 0 0\n 40 34 1 0 0 0 0\n 37 36 1 0 0 0 0\n 38 37 1 0 0 0 0\n 39 37 2 0 0 0 0\n 40 41 1 6 0 0 0\n 42 41 1 0 0 0 0\n 43 42 1 0 0 0 0\n 44 43 1 0 0 0 0\n 45 43 2 0 0 0 0\n 46 47 1 6 0 0 0\n 46 48 1 0 0 0 0\n 52 46 1 0 0 0 0\n 49 48 1 0 0 0 0\n 50 49 1 0 0 0 0\n 51 49 2 0 0 0 0\n 52 53 1 6 0 0 0\n 54 53 1 0 0 0 0\n 55 54 1 0 0 0 0\n 56 55 1 0 0 0 0\n 57 55 2 0 0 0 0\n 59 58 1 0 0 0 0\n 60 58 1 0 0 0 0\n 61 58 1 0 0 0 0\n 61 62 1 6 0 0 0\n 63 62 1 0 0 0 0\n 64 63 1 0 0 0 0\n 65 64 1 0 0 0 0\n 66 64 2 0 0 0 0\n 68 67 1 0 0 0 0\n 69 68 1 0 0 0 0\n 70 68 2 0 0 0 0\n 71 68 1 0 0 0 0\n 72 71 1 1 0 0 0\n 73 72 1 0 0 0 0\n 72 89 1 0 0 0 0\n 73 74 1 6 0 0 0\n 73 76 1 0 0 0 0\n 75 74 1 0 0 0 0\n 77 76 1 1 0 0 0\n 77 78 1 0 0 0 0\n 89 77 1 0 0 0 0\n 79 78 1 0 0 0 0\n 88 78 1 0 0 0 0\n 80 79 2 0 0 0 0\n 80 81 1 0 0 0 0\n 82 81 1 0 0 0 0\n 81 88 2 0 0 0 0\n 82 83 2 0 0 0 0\n 84 83 1 0 0 0 0\n 83 85 1 0 0 0 0\n 86 85 1 0 0 0 0\n 85 87 2 0 0 0 0\n 87 88 1 0 0 0 0\n 89 90 1 1 0 0 0\nM CHG 3 69 -1 75 -1 90 -1\nM END", "smiles": "Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@@H](C[O-])O3)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]\\4(C)[C@@H](CC(=O)N)C5[C@@]6(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N6)/C(=C7/[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N7)/C=C8/C(C)(C)[C@H](CCC(=O)N)C(=N8)/C(=C4\\N5)/C)/C)[O-]", "formula": "C62H87N13O14P", "atropisomerism": "No", "charge": -3, "count": 1, "stereochemistry": "EPIMERIC", "count_amount": { "type": "MOL RATIO", "average": 1, "units": "MOL RATIO", "uuid": "d756c858-f638-437f-8214-1993553b78c6" }, "defined_stereo": 13, "ez_centers": 3, "molecular_weight": "1269.409", "optical_activity": "UNSPECIFIED", "stereo_centers": 14 } ], "definition_level": "COMPLETE", "uuid": "0d2f718d-4913-46f6-bf02-816c4d334bf5", "version": "53", "structure": { "id": "014e15ae-d6a4-4822-8b32-956ad82b94af", "molfile": "\n Marvin 01132100232D \n\n 93 98 0 0 1 0 999 V2000\n 13.7714 -11.5989 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0\n 13.7714 -11.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6745 -12.3928 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0\n 12.0818 -11.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 12.2803 -14.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 11.7279 -13.8337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 13.3562 -17.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 12.5367 -17.5236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 12.1576 -18.2602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 9.7964 -17.2204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 12.7388 -18.8523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.2012 -14.3501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.7174 -10.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 15.1687 -10.3172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 12.3056 -10.3786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 11.7315 -10.9563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.8580 -11.4942 0.0000 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15.1795 -17.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4179 -18.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2303 -17.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9047 -13.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1863 -13.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1863 -12.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4714 -13.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6919 -15.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7390 -15.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7427 -13.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4540 -13.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4576 -14.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2011 -15.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9088 -15.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7247 -15.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1291 -14.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1291 -16.2924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1650 -9.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8727 -9.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8727 -8.2557 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0 0 0 0\n 8 9 1 0 0 0 0\n 11 9 1 0 0 0 0\n 13 14 1 0 0 0 0\n 16 4 1 0 0 0 0\n 15 16 1 0 0 0 0\n 17 4 1 0 0 0 0\n 18 17 2 0 0 0 0\n 18 15 1 0 0 0 0\n 19 18 1 0 0 0 0\n 20 19 1 0 0 0 0\n 14 21 1 0 0 0 0\n 21 19 2 0 0 0 0\n 22 21 1 0 0 0 0\n 23 22 2 0 0 0 0\n 23 13 1 0 0 0 0\n 24 23 1 0 0 0 0\n 24 25 2 0 0 0 0\n 25 26 1 0 0 0 0\n 26 27 2 0 0 0 0\n 12 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 28 29 2 0 0 0 0\n 29 5 1 0 0 0 0\n 30 4 1 0 0 0 0\n 6 30 1 0 0 0 0\n 31 30 1 0 0 0 0\n 29 31 1 0 0 0 0\n 32 33 2 0 0 0 0\n 7 34 1 1 0 0 0\n 33 34 1 0 0 0 0\n 9 35 1 1 0 0 0\n 35 36 1 0 0 0 0\n 36 37 1 0 0 0 0\n 37 10 1 0 0 0 0\n 10 38 1 0 0 0 0\n 38 39 1 0 0 0 0\n 39 40 1 0 0 0 0\n 40 41 1 0 0 0 0\n 5 42 1 6 0 0 0\n 41 42 1 0 0 0 0\n 43 40 2 0 0 0 0\n 10 44 1 1 0 0 0\n 45 36 1 0 0 0 0\n 46 36 2 0 0 0 0\n 47 11 1 0 0 0 0\n 7 47 1 0 0 0 0\n 11 48 1 6 0 0 0\n 49 48 1 0 0 0 0\n 8 50 1 1 0 0 0\n 51 34 1 0 0 0 0\n 52 51 2 0 0 0 0\n 32 52 1 0 0 0 0\n 53 52 1 0 0 0 0\n 53 54 2 0 0 0 0\n 54 55 1 0 0 0 0\n 56 51 1 0 0 0 0\n 55 56 2 0 0 0 0\n 57 55 1 0 0 0 0\n 58 54 1 0 0 0 0\n 6 59 1 1 0 0 0\n 60 59 1 0 0 0 0\n 61 60 2 0 0 0 0\n 62 60 1 0 0 0 0\n 5 63 1 1 0 0 0\n 64 28 1 0 0 0 0\n 65 12 1 0 0 0 0\n 25 65 1 0 0 0 0\n 66 65 1 0 0 0 0\n 67 65 1 0 0 0 0\n 12 68 1 6 0 0 0\n 69 68 1 0 0 0 0\n 70 69 1 0 0 0 0\n 71 70 2 0 0 0 0\n 72 70 1 0 0 0 0\n 14 73 1 1 0 0 0\n 74 73 1 0 0 0 0\n 75 74 2 0 0 0 0\n 76 74 1 0 0 0 0\n 14 77 1 6 0 0 0\n 13 78 1 6 0 0 0\n 79 78 1 0 0 0 0\n 80 79 1 0 0 0 0\n 81 80 2 0 0 0 0\n 82 80 1 0 0 0 0\n 16 83 1 1 0 0 0\n 84 83 1 0 0 0 0\n 85 84 2 0 0 0 0\n 86 84 1 0 0 0 0\n 16 87 1 6 0 0 0\n 15 88 1 6 0 0 0\n 89 88 1 0 0 0 0\n 90 89 1 0 0 0 0\n 91 90 2 0 0 0 0\n 92 90 1 0 0 0 0\n 4 93 1 6 0 0 0\nM CHG 4 1 -1 3 3 31 -1 45 -1\nM END", "smiles": 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