[
  {
    "molid": "mol15207",
    "smiles": "CN(C)CCCNc1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1ccnc2ccccc12",
        "std_free_energy": -7.828440189361572,
        "relative_population": 0.45063772035658983
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCNc1cc[nH+]c2ccccc12",
        "std_free_energy": -7.406037330627441,
        "relative_population": 0.29537947249955104
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -7.255043029785156,
        "relative_population": 0.25398280714385907
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -10.481358528137207,
        "relative_population": 0.09793954045185145
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1cc[nH+]c2ccccc12",
        "std_free_energy": -12.701689720153809,
        "relative_population": 0.9020604595481383
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8500004,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]