[
  {
    "molid": "mol4681",
    "smiles": "COc1ccc2c(c1)NCCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)NCCN2",
        "std_free_energy": -5.846275806427002,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)NCC[NH2+]2",
        "std_free_energy": -2.450655937194824,
        "relative_population": 0.5704819510685817
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)[NH2+]CCN2",
        "std_free_energy": -2.1668381690979004,
        "relative_population": 0.4295180489314183
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2c(c1)[NH2+]CC[NH2+]2",
        "std_free_energy": 8.153365135192871,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.2600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.92999994754791,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]