[
  {
    "molid": "mol6551",
    "smiles": "c1ccc(CNCCNCc2ccccn2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CNCCNCc2ccccn2)nc1",
        "std_free_energy": -2.999457836151123,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CNCCNCc2cccc[nH+]2)nc1",
        "std_free_energy": -5.834660053253174,
        "relative_population": 0.08496715769468792
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CNCC[NH2+]Cc2ccccn2)nc1",
        "std_free_energy": -8.211355209350586,
        "relative_population": 0.915032842305312
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C[NH2+]CCNCc2cccc[nH+]2)nc1",
        "std_free_energy": -5.553819179534912,
        "relative_population": 0.10698687263909329
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc(C[NH2+]CC[NH2+]Cc2ccccn2)nc1",
        "std_free_energy": -7.671135425567627,
        "relative_population": 0.8889334624743589
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)nc1",
        "std_free_energy": -1.353545904159546,
        "relative_population": 0.7432629584215491
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "c1ccc(CNCC[NH2+]Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": -0.2905483841896057,
        "relative_population": 0.2567370415784509
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 3.810058832168579,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.81,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.62,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]