[
  {
    "molid": "mol8273",
    "smiles": "CCCCNc1nc(C)nc2c1ncn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1nc(C)nc2c1ncn2C",
        "std_free_energy": -6.880008697509766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1nc(C)nc2c1ncn2C",
        "std_free_energy": -2.516343116760254,
        "relative_population": 0.32219894431349066
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1[nH+]c(C)nc2c1ncn2C",
        "std_free_energy": -2.093782663345337,
        "relative_population": 0.21115843760606617
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCNc1nc(C)nc2c1[nH+]cn2C",
        "std_free_energy": -1.8303947448730469,
        "relative_population": 0.16226338078542893
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCNc1nc(C)[nH+]c2c1ncn2C",
        "std_free_energy": -2.4594483375549316,
        "relative_population": 0.3043792372950142
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]