[
  {
    "molid": "mol8103",
    "smiles": "CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": -6.790500164031982,
        "relative_population": 0.9981874415911944
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(O)[nH+]c2N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": 1.5455501079559326,
        "relative_population": 0.23155791852734992
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(O)[nH+]c2O)N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": 1.3722708225250244,
        "relative_population": 0.2753682563046859
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(O)nc(O)nc2N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": 2.3201992511749268,
        "relative_population": 0.10671704441679153
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(O)nc2[NH+](Cc2ccccc2)[C@H]1C",
        "std_free_energy": 1.0336825847625732,
        "relative_population": 0.3863321738634806
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c(O)nc(O)nc2[NH+](Cc2ccccc2)[C@H]1C",
        "std_free_energy": 14.924161911010742,
        "relative_population": 0.5621285007130276
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](Cc2ccccc2)[C@H]1C",
        "std_free_energy": 15.993240356445312,
        "relative_population": 0.19299263494663915
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC1=Nc2c(O)nc(O)[nH+]c2[NH+](Cc2ccccc2)[C@H]1C",
        "std_free_energy": 16.069129943847656,
        "relative_population": 0.17888845226347966
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2c([O-])nc([O-])nc2N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": 9.427295684814453,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c(O)nc([O-])nc2N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": -1.0218424797058105,
        "relative_population": 0.6648784653713625
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1=Nc2c([O-])nc(O)nc2N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": -0.3344234824180603,
        "relative_population": 0.33434896997811037
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]