[
  {
    "molid": "mol32282",
    "smiles": "COC(=O)CC1C(C(=O)O)NCC1C(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C[C@H]1[C@H]([C@H](C)O)C[NH2+][C@H]1C(=O)[O-]",
        "std_free_energy": -11.720998764038086,
        "relative_population": 0.9999825544144754
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)C[C@H]1[C@H]([C@H](C)O)C[NH2+][C@H]1C(=O)O",
        "std_free_energy": -1.341292142868042,
        "relative_population": 0.9171463498041028
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)C[C@H]1[C@H]([C@H](C)O)CN[C@H]1C(O)=[OH+]",
        "std_free_energy": 1.5342661142349243,
        "relative_population": 0.051712979218263906
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)C[C@H]1[C@H]([C@H](C)O)CN[C@H]1C(=O)[O-]",
        "std_free_energy": -5.28527307510376,
        "relative_population": 0.9999964163169069
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4099998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]