[
  {
    "molid": "mol4400",
    "smiles": "CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12",
        "std_free_energy": 0.6155490279197693,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12",
        "std_free_energy": -8.002764701843262,
        "relative_population": 0.6784766965827796
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12",
        "std_free_energy": -6.809229850769043,
        "relative_population": 0.20567870816087072
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.235164165496826,
        "relative_population": 0.11584459525634974
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12",
        "std_free_energy": -11.591177940368652,
        "relative_population": 0.2562277631278034
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12",
        "std_free_energy": -12.656846046447754,
        "relative_population": 0.743772236872193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72999954223633,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]