[
  {
    "molid": "mol18458",
    "smiles": "c1ccc(CNc2ccnc(N3CCc4ccccc4C3)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CNc2ccnc(N3CCc4ccccc4C3)c2)cc1",
        "std_free_energy": -3.2007527351379395,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CNc2ccnc([NH+]3CCc4ccccc4C3)c2)cc1",
        "std_free_energy": -8.487720489501953,
        "relative_population": 0.2437814063145499
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CNc2cc[nH+]c(N3CCc4ccccc4C3)c2)cc1",
        "std_free_energy": -9.283623695373535,
        "relative_population": 0.5403273469057812
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(C[NH2+]c2ccnc(N3CCc4ccccc4C3)c2)cc1",
        "std_free_energy": -8.366223335266113,
        "relative_population": 0.2158912467796689
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]