[
  {
    "molid": "mol25477",
    "smiles": "COc1ccc(-n2nnnc2C)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-n2nn[nH+]c2C)cc1",
        "std_free_energy": 11.027881622314453,
        "relative_population": 0.6363076580822132
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-n2[nH+]nnc2C)cc1",
        "std_free_energy": 12.116250038146973,
        "relative_population": 0.2142864710652378
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-n2n[nH+]nc2C)cc1",
        "std_free_energy": 12.476897239685059,
        "relative_population": 0.14940587085254906
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(-n2[nH+]n[nH+]c2C)cc1",
        "std_free_energy": 21.2770938873291,
        "relative_population": 0.3437206628311349
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(-n2n[nH+][nH+]c2C)cc1",
        "std_free_energy": 21.334732055664062,
        "relative_population": 0.32446936746747423
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc(-n2[nH+][nH+]nc2C)cc1",
        "std_free_energy": 21.312360763549805,
        "relative_population": 0.3318099697013909
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]