[
  {
    "molid": "mol19114",
    "smiles": "CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1[O-])C(=O)NC4=O",
        "std_free_energy": -2.75585675239563,
        "relative_population": 0.3440434455039973
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O",
        "std_free_energy": -3.4011833667755127,
        "relative_population": 0.6559565544960028
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCCc1cc2[n-]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O",
        "std_free_energy": 7.093136787414551,
        "relative_population": 0.06516617095915743
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1[O-])C(=O)NC4=O",
        "std_free_energy": 4.429708480834961,
        "relative_population": 0.9348338290408426
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]