[
  {
    "molid": "mol16919",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(CCC(C)C)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(CCC(C)C)ccc23)c1[O-]",
        "std_free_energy": -0.06931162625551224,
        "relative_population": 0.06228688475458846
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(CCC(C)C)ccc23)c1O",
        "std_free_energy": -1.6105048656463623,
        "relative_population": 0.2908896906687386
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(CCC(C)C)ccc23)c1[O-]",
        "std_free_energy": -2.4007914066314697,
        "relative_population": 0.6411289882684029
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(CCC(C)C)ccc23)c1O",
        "std_free_energy": -8.836906433105469,
        "relative_population": 0.35977722398167833
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(CCC(C)C)ccc23)c1O",
        "std_free_energy": -8.771987915039062,
        "relative_population": 0.33716300223159973
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(CCC(C)C)ccc23)c1O",
        "std_free_energy": -8.558769226074219,
        "relative_population": 0.27242076756542516
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]