[
  {
    "molid": "mol18450",
    "smiles": "CC(=O)Nc1ccnc(N2CCc3ccccc3C2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -5.83498477935791,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc[nH+]c(N2CCc3ccccc3C2)c1",
        "std_free_energy": -5.7486066818237305,
        "relative_population": 0.556979961500881
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccnc([NH+]2CCc3ccccc3C2)c1",
        "std_free_energy": -5.519692420959473,
        "relative_population": 0.443020038499119
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]