[
  {
    "molid": "mol3792",
    "smiles": "CNc1c(C)c(C)nc(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1c(C)c(C)nc(C)c1C",
        "std_free_energy": -2.6509203910827637,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1c(C)c(C)[nH+]c(C)c1C",
        "std_free_energy": -10.292837142944336,
        "relative_population": 0.7400676048823333
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1c(C)c(C)nc(C)c1C",
        "std_free_energy": -9.246517181396484,
        "relative_population": 0.2599323951176668
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]