[
  {
    "molid": "mol5978",
    "smiles": "N#Cc1ccc(N)c(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(N)c(N)c1",
        "std_free_energy": -6.927033424377441,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(N)c([NH3+])c1",
        "std_free_energy": 0.7117286920547485,
        "relative_population": 0.611472972554904
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH3+])c(N)c1",
        "std_free_energy": 1.1652367115020752,
        "relative_population": 0.3885270274450961
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N#Cc1ccc([NH3+])c([NH3+])c1",
        "std_free_energy": 12.90257453918457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.805,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.9300000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.6800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.26999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]