[
  {
    "molid": "mol3660",
    "smiles": "Nc1ccncc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccncc1N",
        "std_free_energy": -3.909348487854004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccncc1[NH3+]",
        "std_free_energy": -8.67741870880127,
        "relative_population": 0.2876320480889693
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnccc1[NH3+]",
        "std_free_energy": -8.863386154174805,
        "relative_population": 0.34641916378631604
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc[nH+]cc1N",
        "std_free_energy": -8.918230056762695,
        "relative_population": 0.3659487881247146
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccncc1[NH3+]",
        "std_free_energy": 2.3493311405181885,
        "relative_population": 0.9728598578396487
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.0600004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.07999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.49,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]