[
  {
    "molid": "mol15352",
    "smiles": "CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12",
        "std_free_energy": -12.081809997558594,
        "relative_population": 0.9999225460474733
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12",
        "std_free_energy": -3.9530439376831055,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12",
        "std_free_energy": -6.379948616027832,
        "relative_population": 0.9999999029068979
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]