[
  {
    "molid": "mol3562",
    "smiles": "NCCNCc1ccoc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCc1ccoc1",
        "std_free_energy": -1.7583227157592773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCNCc1ccoc1",
        "std_free_energy": -7.961939811706543,
        "relative_population": 0.6260734985061133
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC[NH2+]Cc1ccoc1",
        "std_free_energy": -7.446531295776367,
        "relative_population": 0.37392650149388684
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]Cc1ccoc1",
        "std_free_energy": -7.896389961242676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.85999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]