[
  {
    "molid": "mol29971",
    "smiles": "CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C",
        "std_free_energy": -2.358275890350342,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2C",
        "std_free_energy": -10.090553283691406,
        "relative_population": 0.9542104879145691
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]