[
  {
    "molid": "mol3418",
    "smiles": "NCC(O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]C[C@H](O)c1ccc([O-])cc1",
        "std_free_energy": -3.1826159954071045,
        "relative_population": 0.40504229274025116
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -3.56711483001709,
        "relative_population": 0.5949577072597487
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -9.232582092285156,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@H](O)c1ccc([O-])cc1",
        "std_free_energy": 3.0918312072753906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.549999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]