[
  {
    "molid": "mol394",
    "smiles": "Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1",
        "std_free_energy": -3.2527856826782227,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CC[NH2+]CC1",
        "std_free_energy": -8.336033821105957,
        "relative_population": 0.9722659384640822
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(Cl)cccc1-n1ncc(C(=O)[N-]c2nccs2)c1C1CCNCC1",
        "std_free_energy": 3.4062695503234863,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AvLiLuMoVe"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]