[
  {
    "molid": "mol8222",
    "smiles": "Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO",
        "std_free_energy": -6.209771633148193,
        "relative_population": 0.9999091460046259
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO",
        "std_free_energy": 8.06833267211914,
        "relative_population": 0.09599955825040873
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(O)[nH+]c2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO",
        "std_free_energy": 6.027165412902832,
        "relative_population": 0.7391573706692265
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(O)nc2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)N2CCO",
        "std_free_energy": 7.532892227172852,
        "relative_population": 0.16398648810811012
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1c(O)nc2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO",
        "std_free_energy": 15.613701820373535,
        "relative_population": 0.5170821165060164
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1c(O)[nH+]c2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO",
        "std_free_energy": 15.763731956481934,
        "relative_population": 0.44504329006855503
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c([O-])nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO",
        "std_free_energy": -5.281793117523193,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]