[
  {
    "molid": "mol5058",
    "smiles": "CN(C)c1nc2cc3c(cc2[nH]1)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc2cc3c(cc2[nH]1)CCCC3",
        "std_free_energy": -4.739866256713867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3",
        "std_free_energy": -6.920494079589844,
        "relative_population": 0.6740107771881653
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3",
        "std_free_energy": -6.194112300872803,
        "relative_population": 0.32598922281183484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]