[
  {
    "molid": "mol25932",
    "smiles": "OC(O)(c1ccccc1)n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC(O)(c1ccccc1)n1ccnc1",
        "std_free_energy": -6.393873691558838,
        "relative_population": 0.999353850403151
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC(O)(c1ccccc1)n1cc[nH+]c1",
        "std_free_energy": -4.132132530212402,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C(O)(c1ccccc1)n1ccnc1",
        "std_free_energy": 6.060518264770508,
        "relative_population": 0.7905709804169444
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]C([O-])(c1ccccc1)n1cc[nH+]c1",
        "std_free_energy": 7.388888835906982,
        "relative_population": 0.2094290195830556
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]C([O-])(c1ccccc1)n1ccnc1",
        "std_free_energy": 9.789056777954102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 14.64,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]