[
  {
    "molid": "mol4587",
    "smiles": "c1cnc2cnccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2cnccc2c1",
        "std_free_energy": -7.448463439941406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]c2cnccc2c1",
        "std_free_energy": -1.7372294664382935,
        "relative_population": 0.5077685720165505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cnc2c[nH+]ccc2c1",
        "std_free_energy": -1.7061526775360107,
        "relative_population": 0.4922314279834495
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]c2c[nH+]ccc2c1",
        "std_free_energy": 10.68862533569336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.60999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]