[
  {
    "molid": "mol12222",
    "smiles": "COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(C=NCC[NH+]=Cc2cccc(OC)c2O)c1[O-]",
        "std_free_energy": -3.2103943824768066,
        "relative_population": 0.07952993744854263
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C=[NH+]CCN=Cc2cccc(OC)c2O)c1[O-]",
        "std_free_energy": -3.9717066287994385,
        "relative_population": 0.17028027718497724
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O",
        "std_free_energy": -5.454586029052734,
        "relative_population": 0.7501889956841523
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(C=NCC[NH+]=Cc2cccc(OC)c2O)c1O",
        "std_free_energy": -3.9621028900146484,
        "relative_population": 0.9717612668012887
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(C=[NH+]CC[NH+]=Cc2cccc(OC)c2O)c1O",
        "std_free_energy": 1.5537902116775513,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cccc(C=NCCN=Cc2cccc(OC)c2[O-])c1[O-]",
        "std_free_energy": 13.907303810119629,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1[O-]",
        "std_free_energy": 2.206136703491211,
        "relative_population": 0.9927124749180323
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]