[
  {
    "molid": "mol20451",
    "smiles": "Cc1noc(C2=CCC(C)NC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1noc(C2=CC[C@H](C)NC2)n1",
        "std_free_energy": -3.7107131481170654,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1noc(C2=CC[C@H](C)[NH2+]C2)n1",
        "std_free_energy": -8.091023445129395,
        "relative_population": 0.9800050269623696
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]