[
  {
    "molid": "mol4793",
    "smiles": "Cc1nc2c(=O)ncnc-2n(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)ncnc-2n(C)c1C",
        "std_free_energy": -6.894812107086182,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)nc[nH+]c-2n(C)c1C",
        "std_free_energy": 1.9928796291351318,
        "relative_population": 0.3557757977269579
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH+]cnc-2n(C)c1C",
        "std_free_energy": 2.13267183303833,
        "relative_population": 0.3093608970178958
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(=O)ncnc-2n(C)c1C",
        "std_free_energy": 2.0534579753875732,
        "relative_population": 0.33486330525514624
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]