[
  {
    "molid": "mol17075",
    "smiles": "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1",
        "std_free_energy": -7.027598857879639,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nnc1-c1cccc(Cl)c1Cl",
        "std_free_energy": -0.02029409259557724,
        "relative_population": 0.19547715387547315
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1n[nH+]c(-c2cccc(Cl)c2Cl)c(N)n1",
        "std_free_energy": -0.1608658730983734,
        "relative_population": 0.22498085127258186
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1",
        "std_free_energy": -0.07317917048931122,
        "relative_population": 0.20609321996193364
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nnc(-c2cccc(Cl)c2Cl)c([NH3+])n1",
        "std_free_energy": 0.210612952709198,
        "relative_population": 0.1551723550678112
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)[nH+]1",
        "std_free_energy": -0.1306128203868866,
        "relative_population": 0.21827641982220014
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]