[
  {
    "molid": "mol4249",
    "smiles": "c1ccc(CNc2nnc(-c3ccccc3)s2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CNc2nnc(-c3ccccc3)s2)cc1",
        "std_free_energy": -7.018390655517578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CNc2[nH+]nc(-c3ccccc3)s2)cc1",
        "std_free_energy": 2.4128353595733643,
        "relative_population": 0.38235540174717675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C[NH2+]c2nnc(-c3ccccc3)s2)cc1",
        "std_free_energy": 2.882803201675415,
        "relative_population": 0.23898067837482853
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(CNc2n[nH+]c(-c3ccccc3)s2)cc1",
        "std_free_energy": 2.422536849975586,
        "relative_population": 0.3786639198779947
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(C[N-]c2nnc(-c3ccccc3)s2)cc1",
        "std_free_energy": 4.536252498626709,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]