[
  {
    "molid": "mol16870",
    "smiles": "CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1",
        "std_free_energy": -1.4780447483062744,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)c1",
        "std_free_energy": -7.452967643737793,
        "relative_population": 0.18218999237713984
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1",
        "std_free_energy": -6.949191093444824,
        "relative_population": 0.11008728007983867
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)c1",
        "std_free_energy": -8.279620170593262,
        "relative_population": 0.4164234218479025
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1cccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1",
        "std_free_energy": -7.922268867492676,
        "relative_population": 0.2912993056951189
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]