[
  {
    "molid": "mol11046",
    "smiles": "Nc1nc2c(c(C(=O)O)n1)CCCC2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(C(=O)[O-])c2c([nH+]1)CCCC2",
        "std_free_energy": -7.6259355545043945,
        "relative_population": 0.3840650376935602
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1nc2c(c(C(=O)[O-])n1)CCCC2",
        "std_free_energy": -7.317200183868408,
        "relative_population": 0.282047793367355
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1nc2c(c(C(=O)[O-])[nH+]1)CCCC2",
        "std_free_energy": -7.409503936767578,
        "relative_population": 0.3093212217429225
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc2c(c(C(=O)O)n1)CCCC2",
        "std_free_energy": 3.2676615715026855,
        "relative_population": 0.3507921492777439
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(C(=O)O)c2c([nH+]1)CCCC2",
        "std_free_energy": 3.4360036849975586,
        "relative_population": 0.29644205439194754
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc2c(c(C(=O)O)[nH+]1)CCCC2",
        "std_free_energy": 3.2648839950561523,
        "relative_population": 0.3517678557115188
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc2c(c(C(=O)[O-])n1)CCCC2",
        "std_free_energy": -10.369647026062012,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]