[
  {
    "molid": "mol5759",
    "smiles": "CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1",
        "std_free_energy": -2.725508689880371,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1",
        "std_free_energy": 5.126936435699463,
        "relative_population": 0.441652601634432
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCN(CC)c1ccc2[nH+]c3c(cc(N)c4ccccc43)[o+]c2c1",
        "std_free_energy": 5.058874607086182,
        "relative_population": 0.4727588523095395
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCN(CC)c1ccc2nc3c(cc([NH3+])c4ccccc43)[o+]c2c1",
        "std_free_energy": 6.767908573150635,
        "relative_population": 0.08558854605602853
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH+](CC)c1ccc2[nH+]c3c(cc(N)c4ccccc43)[o+]c2c1",
        "std_free_energy": 9.096766471862793,
        "relative_population": 0.5748888373612195
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CCN(CC)c1ccc2[nH+]c3c(cc([NH3+])c4ccccc43)[o+]c2c1",
        "std_free_energy": 10.44803237915039,
        "relative_population": 0.14884578775787366
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "CC[NH+](CC)c1ccc2nc3c(cc([NH3+])c4ccccc43)[o+]c2c1",
        "std_free_energy": 9.829581260681152,
        "relative_population": 0.27626537488090686
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.44,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]