[
  {
    "molid": "mol16945",
    "smiles": "c1coc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1coc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1",
        "std_free_energy": -2.324197292327881,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1coc(CNCCC[NH2+]c2ccnc3cc(C4CCCCC4)ccc23)c1",
        "std_free_energy": -7.596571922302246,
        "relative_population": 0.2977503238999205
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1coc(CNCCCNc2cc[nH+]c3cc(C4CCCCC4)ccc23)c1",
        "std_free_energy": -8.057588577270508,
        "relative_population": 0.47213829994647716
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1coc(C[NH2+]CCCNc2ccnc3cc(C4CCCCC4)ccc23)c1",
        "std_free_energy": -7.3388800621032715,
        "relative_population": 0.2301113761536024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]