[
  {
    "molid": "mol7311",
    "smiles": "Nc1cnc(CCc2ccccc2)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc(CCc2ccccc2)nc1N",
        "std_free_energy": -5.594410419464111,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cnc(CCc2ccccc2)[nH+]c1N",
        "std_free_energy": -2.178068161010742,
        "relative_population": 0.2300828165898391
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(CCc2ccccc2)ncc1[NH3+]",
        "std_free_energy": -2.4220316410064697,
        "relative_population": 0.29365417404996796
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c[nH+]c(CCc2ccccc2)nc1N",
        "std_free_energy": -2.313138246536255,
        "relative_population": 0.26335670388043003
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cnc(CCc2ccccc2)nc1[NH3+]",
        "std_free_energy": -2.1004810333251953,
        "relative_population": 0.21290630547976291
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]