[
  {
    "molid": "mol4383",
    "smiles": "CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12",
        "std_free_energy": 0.12153328210115433,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -6.523828983306885,
        "relative_population": 0.11268530163216987
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12",
        "std_free_energy": -8.327606201171875,
        "relative_population": 0.6842861719056528
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12",
        "std_free_energy": -7.112576484680176,
        "relative_population": 0.20302852646217737
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12",
        "std_free_energy": -12.340662956237793,
        "relative_population": 0.21800986891891644
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -13.617964744567871,
        "relative_population": 0.7819901310810816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.1800003051758,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]