[
  {
    "molid": "mol4199",
    "smiles": "CNc1ccnc(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNc1ccnc(O)n1",
        "std_free_energy": -8.280420303344727,
        "relative_population": 0.9999991411227538
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ccnc(O)n1",
        "std_free_energy": -1.0232605934143066,
        "relative_population": 0.37603267497402953
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc[nH+]c(O)n1",
        "std_free_energy": -0.9942539930343628,
        "relative_population": 0.3652819206397721
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ccnc(O)[nH+]1",
        "std_free_energy": -0.6491972208023071,
        "relative_population": 0.2586854043861984
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ccnc([O-])n1",
        "std_free_energy": 4.545921325683594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]