[
  {
    "molid": "mol4896",
    "smiles": "Cc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncnc2nc[nH]c12",
        "std_free_energy": -7.198831558227539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 3.1767334938049316,
        "relative_population": 0.2480159957949281
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 2.8911077976226807,
        "relative_population": 0.33000867415734086
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 2.645279884338379,
        "relative_population": 0.4219753300477312
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncnc2nc[n-]c12",
        "std_free_energy": -1.1615114212036133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.02000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]