[
  {
    "molid": "mol5196",
    "smiles": "CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -11.569927215576172,
        "relative_population": 0.9996270321458672
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -3.8230133056640625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -7.657883167266846,
        "relative_population": 0.9999999667100556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.56999969482422,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]