[
  {
    "molid": "mol15831",
    "smiles": "Cc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnn[nH]1",
        "std_free_energy": -4.562738418579102,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH+]n[nH]1",
        "std_free_energy": 7.390617847442627,
        "relative_population": 0.22712256284919252
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH]nn[nH+]1",
        "std_free_energy": 6.211611270904541,
        "relative_population": 0.7384078932205791
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nnn[n-]1",
        "std_free_energy": -7.015467643737793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.55999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.595,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]