[
  {
    "molid": "mol4831",
    "smiles": "CNc1ncnc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2nccnc12",
        "std_free_energy": -7.807026386260986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2nccnc12",
        "std_free_energy": -1.1056954860687256,
        "relative_population": 0.2734393285845908
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncnc2[nH+]ccnc12",
        "std_free_energy": -0.6742330193519592,
        "relative_population": 0.17761482429566514
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2nccnc12",
        "std_free_energy": -1.0227265357971191,
        "relative_population": 0.25166801386009097
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2nccnc12",
        "std_free_energy": -0.7292795181274414,
        "relative_population": 0.1876660016732228
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1ncnc2ncc[nH+]c12",
        "std_free_energy": -0.1915610432624817,
        "relative_population": 0.10961183158643029
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]