[
  {
    "molid": "mol12712",
    "smiles": "Cn1cncc1CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c[nH+]cc1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -9.651261329650879,
        "relative_population": 0.13814563928207307
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1cncc1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.481966018676758,
        "relative_population": 0.8617913386260388
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.830845832824707,
        "relative_population": 0.9997883301341141
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -0.8902158141136169,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cncc1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -6.401400566101074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7200003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.84,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.91999995708466,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]