[
  {
    "molid": "mol3257",
    "smiles": "CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=NO)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=NO",
        "std_free_energy": -5.366952896118164,
        "relative_population": 0.931927348615397
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO",
        "std_free_energy": -8.425003051757812,
        "relative_population": 0.9952040098592313
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO",
        "std_free_energy": -6.663233757019043,
        "relative_population": 0.9907967920034071
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.34000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.57999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]