[
  {
    "molid": "mol6366",
    "smiles": "NCCNCc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCc1ccncc1",
        "std_free_energy": -1.821744441986084,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCNCc1ccncc1",
        "std_free_energy": -8.283120155334473,
        "relative_population": 0.6467908841367258
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCC[NH2+]Cc1ccncc1",
        "std_free_energy": -7.559992790222168,
        "relative_population": 0.3138438812205685
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCNCc1cc[nH+]cc1",
        "std_free_energy": -6.361472129821777,
        "relative_population": 0.13071143919452552
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]Cc1ccncc1",
        "std_free_energy": -8.248703002929688,
        "relative_population": 0.8628345971808198
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CC[NH2+]Cc1cc[nH+]cc1",
        "std_free_energy": -2.5160470008850098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.44,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]