[
  {
    "molid": "mol17527",
    "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -5.250272274017334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -8.16775894165039,
        "relative_population": 0.5550988913701094
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -7.916314601898193,
        "relative_population": 0.43168749737587897
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": 0.17861810326576233,
        "relative_population": 0.14647626670733369
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -1.2989099025726318,
        "relative_population": 0.6418736125830579
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -0.18945302069187164,
        "relative_population": 0.21165012070960854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]