[
  {
    "molid": "mol3465",
    "smiles": "CC(C)NCC(O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1",
        "std_free_energy": -3.7195687294006348,
        "relative_population": 0.7241961435157842
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)NC[C@@H](O)c1ccc(O)cc1",
        "std_free_energy": -2.7541964054107666,
        "relative_population": 0.2758038564842158
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc(O)cc1",
        "std_free_energy": -9.635533332824707,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)NC[C@@H](O)c1ccc([O-])cc1",
        "std_free_energy": 4.474677562713623,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.176,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.031,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]