[
  {
    "molid": "mol32469",
    "smiles": "Nc1c(C(=O)O)ncn1C1OC(CO)C(O)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": -4.777545928955078,
        "relative_population": 0.1876860549364162
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": -5.422680854797363,
        "relative_population": 0.35777545618229956
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": -5.662057876586914,
        "relative_population": 0.45453848888128423
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": 3.911980152130127,
        "relative_population": 0.13765068048376408
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H]([OH2+])[C@@H]1O",
        "std_free_energy": 3.629241466522217,
        "relative_population": 0.1826291987236253
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": 3.9895288944244385,
        "relative_population": 0.12737945072826815
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[OH2+]",
        "std_free_energy": 3.133310317993164,
        "relative_population": 0.299881983610301
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1c(C(O)=[OH+])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": 4.266472339630127,
        "relative_population": 0.09656602658137323
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](C[OH2+])[C@H](O)[C@@H]1O",
        "std_free_energy": 3.787609815597534,
        "relative_population": 0.155880472507027
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": -9.02120590209961,
        "relative_population": 0.9999992580884204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]