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0\n 7.5497 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7251 2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3309 3.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5061 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1119 3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2873 4.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8931 4.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0683 4.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6741 5.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8494 5.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1046 6.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3891 -1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7315 -2.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 23.8261 -6.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.4318 -5.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.8624 -5.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.4681 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.8987 -3.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.5044 -2.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.9350 -2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5409 -4.8682 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0\n 12.5409 -4.8682 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 8 1 1 0 0 0 0\n 8 9 2 0 0 0 0\n 10 9 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 12 13 1 0 0 0 0\n 13 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 18 19 1 0 0 0 0\n 20 19 1 0 0 0 0\n 21 20 1 0 0 0 0\n 22 21 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 23 25 1 0 0 0 0\n 23 26 1 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 28 29 1 0 0 0 0\n 29 30 1 0 0 0 0\n 30 31 1 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 1 0 0 0 0\n 33 34 1 0 0 0 0\n 34 35 1 0 0 0 0\n 35 36 1 0 0 0 0\n 36 37 1 0 0 0 0\n 37 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 41 42 1 0 0 0 0\n 42 43 1 0 0 0 0\n 43 44 1 0 0 0 0\n 44 45 1 0 0 0 0\n 44 46 1 0 0 0 0\n 27 47 2 0 0 0 0\n 18 48 2 0 0 0 0\n 49 10 1 0 0 0 0\n 49 50 1 0 0 0 0\n 51 50 2 3 0 0 0\n 52 51 1 0 0 0 0\n 53 52 1 0 0 0 0\n 53 54 1 0 0 0 0\n 54 55 1 0 0 0 0\n 55 56 1 0 0 0 0\n 56 57 1 0 0 0 0\n 57 58 1 0 0 0 0\n 58 59 1 0 0 0 0\n 59 60 1 0 0 0 0\n 61 60 1 0 0 0 0\n 62 61 1 0 0 0 0\n 63 62 1 0 0 0 0\n 63 64 1 0 0 0 0\n 64 65 1 0 0 0 0\n 64 66 1 0 0 0 0\n 64 67 1 0 0 0 0\n 67 68 1 0 0 0 0\n 68 69 1 0 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 0 0 0 0\n 73 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 85 87 1 0 0 0 0\n 68 88 2 0 0 0 0\n 59 89 2 0 0 0 0\n 49 90 1 0 0 0 0\n 90 1 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\n 95 96 1 0 0 0 0\nM CHG 4 23 1 64 1 97 -1 98 -1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 97 98\nM SPA 1 1 97\nM SDI 1 4 12.1209 -5.2882 12.1209 -4.4482\nM SDI 1 4 12.9609 -4.4482 12.9609 -5.2882\nM SMT 1 2\nM END", "smiles": "CCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC.[Cl-].[Cl-]", "formula": "C86H166N4O6.2Cl", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "1423.1706", "optical_activity": "UNSPECIFIED", "references": [ "f8c8b1a9-4c52-4455-ae97-5e3800a6e7b0", "3794ac8a-cfa1-4ce5-806b-86e9404ab1c7" ], "stereo_centers": 4 }, "unii": "2BG6GFJ4DU" } ] }