[
  {
    "molid": "mol34594",
    "smiles": "c1cc2cc(c1)CNCCCNCCNCCCNC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc2cc(c1)CNCCCNCCNCCCNC2",
        "std_free_energy": 1.11915123462677,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc2cc(c1)CNCCC[NH2+]CCNCCCNC2",
        "std_free_energy": -7.3996357917785645,
        "relative_population": 0.500267624829484
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc2cc(c1)C[NH2+]CCCNCCNCCCNC2",
        "std_free_energy": -7.398565292358398,
        "relative_population": 0.49973237517051594
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1cc2cc(c1)C[NH2+]CCCNCCNCCC[NH2+]C2",
        "std_free_energy": -12.811887741088867,
        "relative_population": 0.40404323127231984
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1cc2cc(c1)C[NH2+]CCCNCC[NH2+]CCCNC2",
        "std_free_energy": -13.181853294372559,
        "relative_population": 0.5849272225642252
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.02000045776367,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]