[
  {
    "molid": "mol3185",
    "smiles": "NCC(CN)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(CN)CN",
        "std_free_energy": 0.8113338947296143,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC(CN)C[NH3+]",
        "std_free_energy": -7.578453063964844,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NCC(C[NH3+])C[NH3+]",
        "std_free_energy": -11.765840530395508,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CC(C[NH3+])C[NH3+]",
        "std_free_energy": -11.128718376159668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.03,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.86,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.36,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]