[
  {
    "molid": "mol415",
    "smiles": "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1",
        "std_free_energy": -2.4235634803771973,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1",
        "std_free_energy": -9.043569564819336,
        "relative_population": 0.9645147455302711
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1",
        "std_free_energy": -1.8026189804077148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.495,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]