[
  {
    "molid": "mol4273",
    "smiles": "Cc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)n1",
        "std_free_energy": -7.328651428222656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)n1",
        "std_free_energy": -1.098939061164856,
        "relative_population": 0.2142799640857692
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])n1",
        "std_free_energy": -1.8393217325210571,
        "relative_population": 0.44928888386631105
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)nc(N)[nH+]1",
        "std_free_energy": -1.5500491857528687,
        "relative_population": 0.3364311520479198
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5900002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]