[
  {
    "molid": "mol17946",
    "smiles": "CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1",
        "std_free_energy": -4.084259033203125,
        "relative_population": 0.19829061624212538
      },
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        "id": "0_4",
        "charge": 0,
        "smiles": "CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1",
        "std_free_energy": -5.478691101074219,
        "relative_population": 0.7996433224084291
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1",
        "std_free_energy": -6.912947654724121,
        "relative_population": 0.9672086978702674
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1",
        "std_free_energy": 7.427814483642578,
        "relative_population": 0.08874471329071812
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1",
        "std_free_energy": 5.281557559967041,
        "relative_population": 0.7590144244052154
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1",
        "std_free_energy": 7.354321479797363,
        "relative_population": 0.09551247448837485
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1",
        "std_free_energy": 0.3890444040298462,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]