[
  {
    "molid": "mol17704",
    "smiles": "CC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1",
        "std_free_energy": -4.469287872314453,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1C[NH+](c2cc(N3CCCCCC3)nc(C3CC3)n2)C1",
        "std_free_energy": -5.0644049644470215,
        "relative_population": 0.31360240084333374
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1CN(c2cc(N3CCCCCC3)[nH+]c(C3CC3)n2)C1",
        "std_free_energy": -4.468240261077881,
        "relative_population": 0.17277000183853938
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1CN(c2cc(N3CCCCCC3)nc(C3CC3)[nH+]2)C1",
        "std_free_energy": -4.444705009460449,
        "relative_population": 0.168751292538515
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1CN(c2cc([NH+]3CCCCCC3)nc(C3CC3)n2)C1",
        "std_free_energy": -5.1594648361206055,
        "relative_population": 0.3448763047796118
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]