[
  {
    "molid": "mol29842",
    "smiles": "O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1",
        "std_free_energy": -6.668041229248047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CN=C(c2cccc[nH+]2)c2cc(Br)ccc2N1",
        "std_free_energy": -0.5881179571151733,
        "relative_population": 0.3020078494162154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1C[NH+]=C(c2ccccn2)c2cc(Br)ccc2N1",
        "std_free_energy": -1.4099936485290527,
        "relative_population": 0.6869961580821279
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C1C[NH+]=C(c2cccc[nH+]2)c2cc(Br)ccc2N1",
        "std_free_energy": 10.483487129211426,
        "relative_population": 0.9997840965516063
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CN=C(c2ccccn2)c2cc(Br)ccc2[N-]1",
        "std_free_energy": 5.292300224304199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]