[
  {
    "molid": "mol29972",
    "smiles": "Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1",
        "std_free_energy": -3.375967025756836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1",
        "std_free_energy": -9.323822975158691,
        "relative_population": 0.9461414887680699
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1",
        "std_free_energy": 2.1909127235412598,
        "relative_population": 0.9997322692588103
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]