[
  {
    "molid": "mol4855",
    "smiles": "Nc1ncc2[nH]c(-c3ccccc3)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc2[nH]c(-c3ccccc3)nc2n1",
        "std_free_energy": -7.228061676025391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1",
        "std_free_energy": 0.016021929681301117,
        "relative_population": 0.24197835655941183
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1",
        "std_free_energy": -0.20526164770126343,
        "relative_population": 0.3019108767840412
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1",
        "std_free_energy": 0.06277226656675339,
        "relative_population": 0.23092614702765418
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1",
        "std_free_energy": 0.08794961869716644,
        "relative_population": 0.22518461962889288
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncc2[n-]c(-c3ccccc3)nc2n1",
        "std_free_energy": -1.5056188106536865,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]