[
  {
    "molid": "mol4902",
    "smiles": "CNc1nc(C)nc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)nc2nc[nH]c12",
        "std_free_energy": -7.036482334136963,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)nc2nc[nH]c12",
        "std_free_energy": -1.982863187789917,
        "relative_population": 0.23974593933559035
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]c2nc[nH]c12",
        "std_free_energy": -2.092529535293579,
        "relative_population": 0.2675338563297388
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(C)nc2[nH+]c[nH]c12",
        "std_free_energy": -1.943062663078308,
        "relative_population": 0.23039131938479032
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)nc2nc[nH]c12",
        "std_free_energy": -2.0728824138641357,
        "relative_population": 0.2623288849498806
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.0799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.07999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]