[
  {
    "molid": "mol1612",
    "smiles": "CC[C@@H](C)Nc1nc(C)cc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](C)Nc1nc(C)cc(C)n1",
        "std_free_energy": -5.548275947570801,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1nc(C)cc(C)[nH+]1",
        "std_free_energy": -3.2414066791534424,
        "relative_population": 0.5317443421670959
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H](C)[NH2+]c1nc(C)cc(C)n1",
        "std_free_energy": -3.114258289337158,
        "relative_population": 0.46825565783290424
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]