[
  {
    "molid": "mol6969",
    "smiles": "Sc1ccc(N2CCCCC2)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]c1ccc([NH+]2CCCCC2)nn1",
        "std_free_energy": -3.9196927547454834,
        "relative_population": 0.06713416871861307
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[S-]c1ccc(N2CCCCC2)[nH+]n1",
        "std_free_energy": -4.145839691162109,
        "relative_population": 0.08417012696259119
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Sc1ccc(N2CCCCC2)nn1",
        "std_free_energy": -6.456700325012207,
        "relative_population": 0.8486957043187957
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1ccc(N2CCCCC2)n[nH+]1",
        "std_free_energy": 5.3571343421936035,
        "relative_population": 0.07193979600807102
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1ccc([NH+]2CCCCC2)nn1",
        "std_free_energy": 2.9750418663024902,
        "relative_population": 0.7789306975558598
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Sc1ccc(N2CCCCC2)[nH+]n1",
        "std_free_energy": 4.647425174713135,
        "relative_population": 0.14628236637293057
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ccc(N2CCCCC2)nn1",
        "std_free_energy": -2.146491527557373,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]