[
  {
    "molid": "mol29872",
    "smiles": "CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]",
        "std_free_energy": -10.810394287109375,
        "relative_population": 0.99994859047209
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O",
        "std_free_energy": -1.2675269842147827,
        "relative_population": 0.9431541282812936
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]",
        "std_free_energy": -7.651708126068115,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]