[
  {
    "molid": "mol15024",
    "smiles": "CNc1nccn2cc(-c3ccc([S+](C)[O-])cc3OC)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12",
        "std_free_energy": -5.946150302886963,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12",
        "std_free_energy": -3.016874313354492,
        "relative_population": 0.2747755590221787
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]ccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12",
        "std_free_energy": -3.7615549564361572,
        "relative_population": 0.5786138090121403
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)[nH+]c12",
        "std_free_energy": -2.388700008392334,
        "relative_population": 0.14661063196568094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.3600001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]