[
  {
    "molid": "mol18877",
    "smiles": "O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F",
        "std_free_energy": -4.102359771728516,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1cc[nH+]cc1Oc1ccccc1)C(F)(F)F",
        "std_free_energy": 3.8028199672698975,
        "relative_population": 0.44257261955737476
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1ccncc1Oc1ccccc1)C(F)(F)F",
        "std_free_energy": 3.572092294692993,
        "relative_population": 0.5574273804426253
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ccncc1Oc1ccccc1)C(F)(F)F",
        "std_free_energy": -9.693262100219727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]