[
  {
    "molid": "mol5178",
    "smiles": "CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2",
        "std_free_energy": -12.45008659362793,
        "relative_population": 0.9999794069909079
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2",
        "std_free_energy": -4.608511924743652,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2",
        "std_free_energy": -3.4908320903778076,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.1199998855591,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.2700004577637,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.2200002670288,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]