[
  {
    "molid": "mol15223",
    "smiles": "O=C(NNc1ccc(Br)cc1)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NNc1ccc(Br)cc1)c1ccncc1",
        "std_free_energy": -6.7736945152282715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NNc1ccc(Br)cc1)c1cc[nH+]cc1",
        "std_free_energy": -0.6108919382095337,
        "relative_population": 0.8009979966597583
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(N[NH2+]c1ccc(Br)cc1)c1ccncc1",
        "std_free_energy": 0.7816516160964966,
        "relative_population": 0.19900200334024168
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]