[
  {
    "molid": "mol31914",
    "smiles": "C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "std_free_energy": -5.531886100769043,
        "relative_population": 0.22336564265172085
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)[O-])C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "std_free_energy": -6.687228202819824,
        "relative_population": 0.7092103612706253
      },
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "std_free_energy": -4.170173645019531,
        "relative_population": 0.057231109681725796
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "std_free_energy": -1.7640416622161865,
        "relative_population": 0.8941806444051368
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]