[
  {
    "molid": "mol13456",
    "smiles": "NC(Cc1ccccc1)c1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@H](Cc1ccccc1)c1nnn[nH]1",
        "std_free_energy": -7.723773956298828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccccc1)c1nnn[nH]1",
        "std_free_energy": 5.256586074829102,
        "relative_population": 0.11282534216236127
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[C@H](Cc1ccccc1)c1n[nH+]n[nH]1",
        "std_free_energy": 4.805883884429932,
        "relative_population": 0.1770696519111145
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[C@H](Cc1ccccc1)c1[nH]nn[nH+]1",
        "std_free_energy": 3.735849618911743,
        "relative_population": 0.5162429222779052
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N[C@H](Cc1ccccc1)c1nn[nH+][nH]1",
        "std_free_energy": 4.715280055999756,
        "relative_population": 0.19386208364861898
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1ccccc1)c1nnn[n-]1",
        "std_free_energy": -3.582695484161377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1800003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.18000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.9299999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.92999994754791,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]