[
  {
    "molid": "mol24639",
    "smiles": "CC(O)CN1CCN(CC(C)O)C(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](O)CN1CCN(C[C@@H](C)O)C[C@@H]1C",
        "std_free_energy": -4.742177963256836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](O)C[NH+]1CCN(C[C@@H](C)O)C[C@@H]1C",
        "std_free_energy": -8.557982444763184,
        "relative_population": 0.5475110914983591
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](O)CN1CC[NH+](C[C@@H](C)O)C[C@@H]1C",
        "std_free_energy": -8.367362976074219,
        "relative_population": 0.4524889085016409
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H](O)C[NH+]1CC[NH+](C[C@@H](C)O)C[C@@H]1C",
        "std_free_energy": -4.319177627563477,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]