[
  {
    "molid": "mol6272",
    "smiles": "N=C(CC(N)c1ccccc1)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(C[C@H](N)c1ccccc1)NO",
        "std_free_energy": -4.084953784942627,
        "relative_population": 0.8390499138607551
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N[C@@H](CC(=[NH2+])N[O-])c1ccccc1",
        "std_free_energy": -2.297760486602783,
        "relative_population": 0.14048165325671227
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(C[C@H]([NH3+])c1ccccc1)NO",
        "std_free_energy": -7.736802101135254,
        "relative_population": 0.42783621405986816
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[C@@H](CC(=[NH2+])NO)c1ccccc1",
        "std_free_energy": -8.026888847351074,
        "relative_population": 0.5718216780576634
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH2+]=C(C[C@H]([NH3+])c1ccccc1)NO",
        "std_free_energy": -6.804738998413086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]