[
  {
    "molid": "mol17421",
    "smiles": "Oc1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCOCCCOCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": -4.338462829589844,
        "relative_population": 0.2876517028039536
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCOCCCOCCc3ccccc3)c2s1",
        "std_free_energy": -5.183406352996826,
        "relative_population": 0.6696089641500909
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCOCCCOCCc3ccccc3)c2s1",
        "std_free_energy": -6.229588031768799,
        "relative_population": 0.9479593749898102
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1[nH+]c2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1",
        "std_free_energy": -3.327300548553467,
        "relative_population": 0.05204059904061701
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(CCNCCOCCCOCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": 1.9108963012695312,
        "relative_population": 0.1104305821064601
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1",
        "std_free_energy": -0.17314498126506805,
        "relative_population": 0.8875176334699961
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]