[
  {
    "molid": "mol4640",
    "smiles": "Cc1ncnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncnc2ccccc12",
        "std_free_energy": -8.311901092529297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc[nH+]c2ccccc12",
        "std_free_energy": 1.8337246179580688,
        "relative_population": 0.5271533940714939
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]cnc2ccccc12",
        "std_free_energy": 1.942445158958435,
        "relative_population": 0.47284660592850614
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c[nH+]c2ccccc12",
        "std_free_energy": 14.167621612548828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.44000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.34999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -4.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]