[
  {
    "molid": "mol12713",
    "smiles": "NC(Cc1nc[nH]c1I)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1nc[nH]c1I)C(=O)[O-]",
        "std_free_energy": -12.07988166809082,
        "relative_population": 0.9650992595842997
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-]",
        "std_free_energy": -6.927662372589111,
        "relative_population": 0.9872364280329864
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)O",
        "std_free_energy": 4.464848041534424,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1nc[n-]c1I)C(=O)[O-]",
        "std_free_energy": 6.557162761688232,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1nc[nH]c1I)C(=O)[O-]",
        "std_free_energy": -7.277759552001953,
        "relative_population": 0.9999899230993967
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]