[
  {
    "molid": "mol4397",
    "smiles": "CCN(CC)CCCCNc1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCCNc1ccnc2ccccc12",
        "std_free_energy": 0.10720597207546234,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCCCNc1cc[nH+]c2ccccc12",
        "std_free_energy": -6.7333478927612305,
        "relative_population": 0.1608820519128234
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCCNc1ccnc2ccccc12",
        "std_free_energy": -8.192972183227539,
        "relative_population": 0.6924913798789796
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCCC[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -6.640565395355225,
        "relative_population": 0.14662656820819686
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCNc1cc[nH+]c2ccccc12",
        "std_free_energy": -14.64356803894043,
        "relative_population": 0.8128375772313692
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCC[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -13.175013542175293,
        "relative_population": 0.18716242276863024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.5950003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]