[
  {
    "molid": "mol8142",
    "smiles": "CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC1=Nc2c(O)nc(O)nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": -6.333412170410156,
        "relative_population": 0.9981152411104727
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(O)[nH+]c2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": 5.3134236335754395,
        "relative_population": 0.2751683820284074
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(O)nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": 5.027120590209961,
        "relative_population": 0.36638557113667164
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(O)nc(O)nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": 5.1423563957214355,
        "relative_population": 0.3265066925712637
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=Nc2c(O)nc(O)[nH+]c2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": 16.93416404724121,
        "relative_population": 0.17983762701536932
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1=Nc2c(nc(O)[nH+]c2O)[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": 18.03473663330078,
        "relative_population": 0.05982847903183905
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c(O)nc(O)nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": 16.338062286376953,
        "relative_population": 0.3264106112457862
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": 16.130857467651367,
        "relative_population": 0.4015616019898612
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c([O-])nc(O)nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": -1.3304437398910522,
        "relative_population": 0.1974356084951788
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=Nc2c(O)nc([O-])nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C",
        "std_free_energy": -2.7325210571289062,
        "relative_population": 0.8023057867887922
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]