[
  {
    "molid": "mol70",
    "smiles": "COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2/C=C/C(=O)C(C)CC(CC=O)C1OC1OC(C)C(O)C(N(C)C)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@H]2O[C@H]2C[C@H](C)OC(=O)C[C@H]1OC(C)=O",
        "std_free_energy": -4.9756975173950195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@H]2O[C@H]2C[C@H](C)OC(=O)C[C@H]1OC(C)=O",
        "std_free_energy": -6.854413986206055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]