[
  {
    "molid": "mol10268",
    "smiles": "NCC1(S)CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC1([S-])CCCCC1",
        "std_free_energy": -4.5469770431518555,
        "relative_population": 0.8440403738527679
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCC1(S)CCCCC1",
        "std_free_energy": -2.8583738803863525,
        "relative_population": 0.1559596261472322
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC1(S)CCCCC1",
        "std_free_energy": -8.428560256958008,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC1([S-])CCCCC1",
        "std_free_energy": 5.732447624206543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]