[
  {
    "molid": "mol29925",
    "smiles": "COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5ccccc54)c3C[C@H]12",
        "std_free_energy": 3.9854531288146973,
        "relative_population": 0.4926274398215042
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2[CH-][n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12",
        "std_free_energy": 3.955960750579834,
        "relative_population": 0.5073725601784959
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12",
        "std_free_energy": -6.5323381423950195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]