[
  {
    "molid": "mol11324",
    "smiles": "c1coc(CNc2ncnc3nc[nH]c23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1coc(CNc2ncnc3nc[nH]c23)c1",
        "std_free_energy": -7.293031692504883,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1coc(CNc2[nH+]cnc3nc[nH]c23)c1",
        "std_free_energy": 0.8017776608467102,
        "relative_population": 0.19637366676683687
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1coc(CNc2ncnc3[nH+]c[nH]c23)c1",
        "std_free_energy": 0.43855124711990356,
        "relative_population": 0.2823777521166686
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1coc(C[NH2+]c2ncnc3nc[nH]c23)c1",
        "std_free_energy": 0.684631884098053,
        "relative_population": 0.22077963648398793
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1coc(CNc2nc[nH+]c3nc[nH]c23)c1",
        "std_free_energy": 0.37645256519317627,
        "relative_population": 0.3004689446325066
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1coc(CNc2ncnc3nc[n-]c23)c1",
        "std_free_energy": 0.6302624940872192,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]