[
  {
    "molid": "mol15613",
    "smiles": "CCc1cc(Cl)c(O)c(C(=O)NCC2CCCN2CC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC",
        "std_free_energy": -6.242691516876221,
        "relative_population": 0.9725261879585072
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC",
        "std_free_energy": -7.1957550048828125,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCCN2CC)c1OC",
        "std_free_energy": 0.8839972019195557,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]