[
  {
    "molid": "mol12376",
    "smiles": "C[C@@H]1CNC[C@H](C)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CNC[C@H](C)N1",
        "std_free_energy": -1.2029083967208862,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1CNC[C@H](C)[NH2+]1",
        "std_free_energy": -8.233742713928223,
        "relative_population": 0.38905021620792096
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1C[NH2+]C[C@H](C)N1",
        "std_free_energy": -8.685049057006836,
        "relative_population": 0.610949783792079
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H]1C[NH2+]C[C@H](C)[NH2+]1",
        "std_free_energy": -6.586836814880371,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1399998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]