[
  {
    "molid": "mol15834",
    "smiles": "Brc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1nnn[nH]1",
        "std_free_energy": -1.7208739519119263,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1n[nH+]n[nH]1",
        "std_free_energy": 11.465216636657715,
        "relative_population": 0.24607356791980586
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1[nH]nn[nH+]1",
        "std_free_energy": 10.518861770629883,
        "relative_population": 0.6339597165388218
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Brc1nn[nH+][nH]1",
        "std_free_energy": 12.183632850646973,
        "relative_population": 0.11996671554137246
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Brc1nnn[n-]1",
        "std_free_energy": -12.243792533874512,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1300001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]