[
  {
    "molid": "mol2145",
    "smiles": "Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -6.048348903656006,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])nc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -4.67291259765625,
        "relative_population": 0.23218469265646613
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)nc([NH2+]c2ccc(Cl)cc2)n1",
        "std_free_energy": -5.231813430786133,
        "relative_population": 0.40603281323910556
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(N)[nH+]c(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -3.911818027496338,
        "relative_population": 0.10846619675919983
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(N)nc(Nc2ccc(Cl)cc2)[nH+]1",
        "std_free_energy": -4.760018348693848,
        "relative_population": 0.2533162973452285
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]