[
  {
    "molid": "mol6406",
    "smiles": "Nc1cccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccnc1N",
        "std_free_energy": -5.234369277954102,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccnc1[NH3+]",
        "std_free_energy": -4.788340091705322,
        "relative_population": 0.24428936070191892
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncccc1[NH3+]",
        "std_free_energy": -4.878988265991211,
        "relative_population": 0.2674684462583682
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc[nH+]c1N",
        "std_free_energy": -5.480798244476318,
        "relative_population": 0.4882421930397129
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1cccnc1[NH3+]",
        "std_free_energy": 6.89532470703125,
        "relative_population": 0.944163952030179
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.878,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.899,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.87799978256226,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.100000001490116,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]