[
  {
    "molid": "mol9682",
    "smiles": "Cn1cnc2c(=O)[nH]c(=O)[nH]c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2c(=O)[nH]c(=O)[nH]c21",
        "std_free_energy": -6.120697975158691,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2c(=O)[n-]c(=O)[nH]c21",
        "std_free_energy": -4.557867050170898,
        "relative_population": 0.13641851812192415
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1cnc2c(=O)[nH]c(=O)[n-]c21",
        "std_free_energy": -6.403227806091309,
        "relative_population": 0.8635814818780759
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1cnc2c(=O)[n-]c(=O)[n-]c21",
        "std_free_energy": 5.277425765991211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1500001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]