[
  {
    "molid": "mol29744",
    "smiles": "O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1",
        "std_free_energy": -5.6915717124938965,
        "relative_population": 0.16534387659463654
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        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1",
        "std_free_energy": -5.85678768157959,
        "relative_population": 0.19504754996937385
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        "id": "1_1",
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        "smiles": "OC(=[OH+])c1cccnc1Nc1cccc(C(F)(F)F)c1",
        "std_free_energy": 5.546409606933594,
        "relative_population": 0.16511651068383665
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        "id": "1_3",
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        "smiles": "O=C(O)c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1",
        "std_free_energy": 5.3003458976745605,
        "relative_population": 0.21118088884764025
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        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1",
        "std_free_energy": 4.217478275299072,
        "relative_population": 0.6236458640484626
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1",
        "std_free_energy": -11.329333305358887,
        "relative_population": 0.9999985281927529
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]