[
  {
    "molid": "mol14968",
    "smiles": "OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1",
        "std_free_energy": -6.304880142211914,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OCC[NH+](CCc1nnn[nH]1)CCc1nnn[nH]1",
        "std_free_energy": -1.4903390407562256,
        "relative_population": 0.9764886721241194
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OCCN(CCc1nnn[n-]1)CCc1nnn[nH]1",
        "std_free_energy": -7.281401634216309,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "OCCN(CCc1nnn[n-]1)CCc1nnn[n-]1",
        "std_free_energy": -0.9892175197601318,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8999996,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]