[
  {
    "molid": "mol5959",
    "smiles": "NCCNCC1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCC1CCCCC1",
        "std_free_energy": 0.17514356970787048,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCNCC1CCCCC1",
        "std_free_energy": -6.917905807495117,
        "relative_population": 0.22908251660938303
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC[NH2+]CC1CCCCC1",
        "std_free_energy": -8.131404876708984,
        "relative_population": 0.770917483390617
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]CC1CCCCC1",
        "std_free_energy": -9.911762237548828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]