[
  {
    "molid": "mol4918",
    "smiles": "Cc1n[nH]c2c(NCc3ccccc3)ncnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1n[nH]c2c(NCc3ccccc3)ncnc12",
        "std_free_energy": -7.143397808074951,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12",
        "std_free_energy": -1.9609256982803345,
        "relative_population": 0.23831851758411898
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12",
        "std_free_energy": -1.8454176187515259,
        "relative_population": 0.21232115459892018
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12",
        "std_free_energy": -1.291618824005127,
        "relative_population": 0.12203418541912511
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12",
        "std_free_energy": -2.544865131378174,
        "relative_population": 0.42732614239783573
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]