[
  {
    "molid": "mol4856",
    "smiles": "Nc1nc(C(F)(F)F)c2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(C(F)(F)F)c2[nH]cnc2n1",
        "std_free_energy": -7.158487796783447,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(C(F)(F)F)c2[nH]cnc2[nH+]1",
        "std_free_energy": 5.120866298675537,
        "relative_population": 0.2953379190445451
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2nc[nH]c2c(C(F)(F)F)[nH+]1",
        "std_free_energy": 5.831559181213379,
        "relative_population": 0.14510060167686972
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(C(F)(F)F)c2[nH]cnc2n1",
        "std_free_energy": 5.755212306976318,
        "relative_population": 0.15661243409478617
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(C(F)(F)F)c2[nH]c[nH+]c2n1",
        "std_free_energy": 4.810176372528076,
        "relative_population": 0.402949045183799
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(C(F)(F)F)c2[n-]cnc2n1",
        "std_free_energy": -1.661394476890564,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8699999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]