[
  {
    "molid": "mol15667",
    "smiles": "Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N",
        "std_free_energy": -6.880003452301025,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1[NH3+]",
        "std_free_energy": -2.224520683288574,
        "relative_population": 0.455378353472594
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1N",
        "std_free_energy": -2.4034833908081055,
        "relative_population": 0.5446216465274061
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1N",
        "std_free_energy": 4.364189624786377,
        "relative_population": 0.7374746606477054
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1[NH3+]",
        "std_free_energy": 5.397073745727539,
        "relative_population": 0.26252533935229466
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1[NH3+]",
        "std_free_energy": 13.086685180664062,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]