[
  {
    "molid": "mol18978",
    "smiles": "COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -8.242201805114746,
        "relative_population": 0.9529009757599034
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)O",
        "std_free_energy": 1.5865037441253662,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -13.834794044494629,
        "relative_population": 0.999123187960582
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)[O-]",
        "std_free_energy": -7.459136962890625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]