[
  {
    "molid": "mol7059",
    "smiles": "CCNc1c(N)ncnc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCNc1c(N)ncnc1O",
        "std_free_energy": -7.389195442199707,
        "relative_population": 0.9999860276867699
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1c([NH3+])ncnc1O",
        "std_free_energy": 0.19668497145175934,
        "relative_population": 0.25029114099206773
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH2+]c1c(N)ncnc1O",
        "std_free_energy": -0.08338004350662231,
        "relative_population": 0.33118920196279555
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1c(N)nc[nH+]c1O",
        "std_free_energy": 0.5570011734962463,
        "relative_population": 0.1745669965264208
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCNc1c(O)nc[nH+]c1N",
        "std_free_energy": 0.22247014939785004,
        "relative_population": 0.24391983501886436
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1c(N)ncnc1[O-]",
        "std_free_energy": 1.693598747253418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]