[
  {
    "molid": "mol29829",
    "smiles": "CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O",
        "std_free_energy": -4.4579997062683105,
        "relative_population": 0.8661408562910382
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O",
        "std_free_energy": -2.5137195587158203,
        "relative_population": 0.12393625977726011
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[C@@]1(C)N=C(c2[nH+]c3ccccc3cc2C(=O)O)NC1=O",
        "std_free_energy": 7.220432281494141,
        "relative_population": 0.26713921768207993
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)O)NC1=O",
        "std_free_energy": 6.321208477020264,
        "relative_population": 0.6565466445255789
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O",
        "std_free_energy": -11.153117179870605,
        "relative_population": 0.999901799501888
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])[N-]C1=O",
        "std_free_energy": -1.597638726234436,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.595,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.67,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]