[
  {
    "molid": "mol12772",
    "smiles": "CC(C)(C)N1NC2CCC1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)N1N[C@H]2CC[C@@H]1CC2",
        "std_free_energy": -0.5799341201782227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)N1[NH2+][C@H]2CC[C@@H]1CC2",
        "std_free_energy": -7.645945072174072,
        "relative_population": 0.38279882090139605
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)[NH+]1N[C@H]2CC[C@@H]1CC2",
        "std_free_energy": -8.12363052368164,
        "relative_population": 0.617201179098604
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]