[
  {
    "molid": "mol19851",
    "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O",
        "std_free_energy": -3.338439464569092,
        "relative_population": 0.6474649716219035
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-]",
        "std_free_energy": -2.654655933380127,
        "relative_population": 0.32677803979561804
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O",
        "std_free_energy": -8.538023948669434,
        "relative_population": 0.20625920915946133
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O",
        "std_free_energy": -8.896549224853516,
        "relative_population": 0.29520172932972555
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O",
        "std_free_energy": -9.409306526184082,
        "relative_population": 0.49295419166124094
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O",
        "std_free_energy": -10.6491117477417,
        "relative_population": 0.9360261524768109
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O",
        "std_free_energy": -7.965937614440918,
        "relative_population": 0.06397352228547369
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]