[
  {
    "molid": "mol24699",
    "smiles": "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -4.836809158325195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -7.4024658203125,
        "relative_population": 0.27187677942659266
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -8.36861801147461,
        "relative_population": 0.7144415138747504
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=O)OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -0.6397626399993896,
        "relative_population": 0.5745718720060168
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": 0.3418210744857788,
        "relative_population": 0.21530195368139354
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(=O)OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": 0.36615437269210815,
        "relative_population": 0.2101261743125897
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]