[
  {
    "molid": "mol5764",
    "smiles": "CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1",
        "std_free_energy": -4.314863681793213,
        "relative_population": 0.9725854889704041
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1",
        "std_free_energy": 0.8355591297149658,
        "relative_population": 0.9897346079351041
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.53,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]