[
  {
    "molid": "mol8324",
    "smiles": "Cn1cnc2c(N3CCCCC3)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2c(N3CCCCC3)ncnc21",
        "std_free_energy": -7.261662483215332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc2c([NH+]3CCCCC3)ncnc21",
        "std_free_energy": -1.003408432006836,
        "relative_population": 0.4216655475659792
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2c(N3CCCCC3)[nH+]cnc21",
        "std_free_energy": -0.5488941073417664,
        "relative_population": 0.2676548115851051
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2c(N3CCCCC3)ncnc21",
        "std_free_energy": 0.11630303412675858,
        "relative_population": 0.13762065074986532
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2c(N3CCCCC3)nc[nH+]c21",
        "std_free_energy": -0.11282849311828613,
        "relative_population": 0.1730589900990504
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]