[
  {
    "molid": "mol4502",
    "smiles": "CCN(CC)CCc1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCc1nc2ccccc2[nH]1",
        "std_free_energy": -2.647581100463867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -7.329469203948975,
        "relative_population": 0.1282256531344139
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCc1nc2ccccc2[nH]1",
        "std_free_energy": -9.246208190917969,
        "relative_population": 0.8717743468655862
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -5.29857873916626,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCc1nc2ccccc2[n-]1",
        "std_free_energy": 11.324365615844727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]