[
  {
    "molid": "mol3398",
    "smiles": "CN(C)c1ccc(/N=N/c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(/N=N/c2ccccc2)cc1",
        "std_free_energy": -8.18619441986084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1",
        "std_free_energy": 0.9880644083023071,
        "relative_population": 0.6627234077738765
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1",
        "std_free_energy": 1.6635187864303589,
        "relative_population": 0.33727659222612344
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1",
        "std_free_energy": 8.609663009643555,
        "relative_population": 0.981253283529703
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1",
        "std_free_energy": 12.113519668579102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.299,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.226,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.122,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.375,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -4.37,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]