[
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    "molid": "mol19809",
    "smiles": "COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c[nH+]c(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1",
        "std_free_energy": -4.8389458656311035,
        "relative_population": 0.11595948770321858
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccnc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1",
        "std_free_energy": -6.373385906219482,
        "relative_population": 0.5379044417157057
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        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2cc[nH+]c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1",
        "std_free_energy": -5.677261829376221,
        "relative_population": 0.26815276852492037
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)c[nH+]1",
        "std_free_energy": -4.44219970703125,
        "relative_population": 0.0779833020561553
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1cnc(C(=O)Nc2cc[nH+]c([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1",
        "std_free_energy": 4.311474323272705,
        "relative_population": 0.9394904915762566
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]