[
  {
    "molid": "mol13582",
    "smiles": "O=C(O)Cc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(O)Cc1nnn[nH]1",
        "std_free_energy": -1.6734907627105713,
        "relative_population": 0.9982695746932727
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cc1n[nH+]n[nH]1",
        "std_free_energy": 7.061944484710693,
        "relative_population": 0.21316314827763586
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)Cc1[nH]nn[nH+]1",
        "std_free_energy": 5.78726863861084,
        "relative_population": 0.7626000194825862
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)Cc1nnn[n-]1",
        "std_free_energy": -7.888965129852295,
        "relative_population": 0.08584243497322937
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])Cc1nnn[nH]1",
        "std_free_energy": -10.254454612731934,
        "relative_population": 0.9141575650267706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.32000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]