[
  {
    "molid": "mol16884",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1[O-]",
        "std_free_energy": -2.445167303085327,
        "relative_population": 0.42233384498677345
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc5c(c4)OCO5)ccc23)c1[O-]",
        "std_free_energy": -1.90274178981781,
        "relative_population": 0.24551807993437133
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O",
        "std_free_energy": -2.19760799407959,
        "relative_population": 0.32971768692125336
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O",
        "std_free_energy": -9.204547882080078,
        "relative_population": 0.40621885526342844
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O",
        "std_free_energy": -8.835113525390625,
        "relative_population": 0.28074806744442
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O",
        "std_free_energy": -8.911608695983887,
        "relative_population": 0.30306669010332804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]