[
  {
    "molid": "mol4952",
    "smiles": "CC(C)Nc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1ncnc2[nH]ncc12",
        "std_free_energy": -7.481263160705566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Nc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -0.8476651906967163,
        "relative_population": 0.14729386833411823
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Nc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.510130763053894,
        "relative_population": 0.28568656060612124
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)[NH2+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.4487749338150024,
        "relative_population": 0.26868493254315307
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Nc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.5534512996673584,
        "relative_population": 0.2983346385166074
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Nc1ncnc2[n-]ncc12",
        "std_free_energy": 3.156531810760498,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]