[
  {
    "molid": "mol3334",
    "smiles": "Nc1ccc(N)c(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(N)c(N)c1",
        "std_free_energy": -4.926747798919678,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc([NH3+])cc1N",
        "std_free_energy": -3.7358837127685547,
        "relative_population": 0.4877568646434022
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc([NH3+])c(N)c1",
        "std_free_energy": -3.1775975227355957,
        "relative_population": 0.2790890379853931
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(N)c([NH3+])c1",
        "std_free_energy": -2.9977662563323975,
        "relative_population": 0.23315409737120477
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1ccc([NH3+])c([NH3+])c1",
        "std_free_energy": 4.102903842926025,
        "relative_population": 0.12793892291166395
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1cc([NH3+])ccc1[NH3+]",
        "std_free_energy": 2.9160215854644775,
        "relative_population": 0.41923651799451883
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1ccc([NH3+])cc1[NH3+]",
        "std_free_energy": 2.83895206451416,
        "relative_population": 0.4528245590938171
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]