[
  {
    "molid": "mol16603",
    "smiles": "COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C",
        "std_free_energy": -5.8145952224731445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C",
        "std_free_energy": -1.1616393327713013,
        "relative_population": 0.4707064906986792
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C",
        "std_free_energy": -1.2789477109909058,
        "relative_population": 0.5292935093013208
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C",
        "std_free_energy": 9.722328186035156,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[n-]2)c1C",
        "std_free_energy": 1.322251319885254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]