[
  {
    "molid": "mol6550",
    "smiles": "c1ccc(CCNCc2ccccn2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CCNCc2ccccn2)nc1",
        "std_free_energy": -2.9608051776885986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CC[NH2+]Cc2ccccn2)nc1",
        "std_free_energy": -8.551501274108887,
        "relative_population": 0.8416665802398183
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(CNCCc2cccc[nH+]2)nc1",
        "std_free_energy": -6.557559013366699,
        "relative_population": 0.11459929926132187
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(CC[NH2+]Cc2cccc[nH+]2)nc1",
        "std_free_energy": -1.3737167119979858,
        "relative_population": 0.15722268759834543
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc(C[NH2+]CCc2cccc[nH+]2)nc1",
        "std_free_energy": -3.002894163131714,
        "relative_population": 0.8017851216578455
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(CC[NH2+]Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 3.593413829803467,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.22,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]