[
  {
    "molid": "mol7119",
    "smiles": "Nc1cc(N2CCCCC2)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(N2CCCCC2)ncn1",
        "std_free_energy": -5.818732261657715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(N2CCCCC2)[nH+]cn1",
        "std_free_energy": -3.3820266723632812,
        "relative_population": 0.13705163854394395
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(N2CCCCC2)nc[nH+]1",
        "std_free_energy": -3.331432819366455,
        "relative_population": 0.13029015508128222
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cc(N2CCCCC2)ncn1",
        "std_free_energy": -3.5119316577911377,
        "relative_population": 0.15606346694697612
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc([NH+]2CCCCC2)ncn1",
        "std_free_energy": -4.818808555603027,
        "relative_population": 0.5765947394277977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]