[
  {
    "molid": "mol12711",
    "smiles": "COC(=O)C(N)Cc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](N)Cc1c[nH]cn1",
        "std_free_energy": -5.129709243774414,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H](N)Cc1c[nH]c[nH+]1",
        "std_free_energy": -6.555905818939209,
        "relative_population": 0.5548451382326253
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)[C@H]([NH3+])Cc1c[nH]cn1",
        "std_free_energy": -6.335638999938965,
        "relative_population": 0.4451548617673748
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)[C@H]([NH3+])Cc1c[nH]c[nH+]1",
        "std_free_energy": -4.653388023376465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.3499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.40999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]