[
  {
    "molid": "mol8127",
    "smiles": "COC1=Nc2c(N)nc(N)nc2NC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1=Nc2c(N)nc(N)nc2NC1",
        "std_free_energy": -7.29494571685791,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC1=Nc2c([NH3+])nc(N)nc2NC1",
        "std_free_energy": -2.6061010360717773,
        "relative_population": 0.2517743233990028
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC1=[NH+]c2c(N)nc(N)nc2NC1",
        "std_free_energy": -1.1245083808898926,
        "relative_population": 0.05722211725943647
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC1=Nc2c(nc(N)[nH+]c2N)NC1",
        "std_free_energy": -2.065861463546753,
        "relative_population": 0.14668590083191035
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COC1=Nc2c(N)nc(N)nc2[NH2+]C1",
        "std_free_energy": -2.4532785415649414,
        "relative_population": 0.2160933844562602
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COC1=Nc2c(N)nc(N)[nH+]c2NC1",
        "std_free_energy": -2.262617826461792,
        "relative_population": 0.17858236700564556
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COC1=Nc2c(N)nc([NH3+])nc2NC1",
        "std_free_energy": -2.085813045501709,
        "relative_population": 0.14964190704774474
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]