[
  {
    "molid": "mol4402",
    "smiles": "CCN(CC)CCCNc1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCNc1ccnc2ccccc12",
        "std_free_energy": -0.4882838726043701,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCCNc1cc[nH+]c2ccccc12",
        "std_free_energy": -6.885622978210449,
        "relative_population": 0.1795369923996204
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCC[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -6.837393760681152,
        "relative_population": 0.17108355364212002
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCNc1ccnc2ccccc12",
        "std_free_energy": -8.171258926391602,
        "relative_population": 0.6493794539582596
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -11.948015213012695,
        "relative_population": 0.10453506741147209
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1cc[nH+]c2ccccc12",
        "std_free_energy": -14.09583568572998,
        "relative_population": 0.8954649325885262
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3249998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]