[
  {
    "molid": "mol13464",
    "smiles": "Nc1ccnc(-c2cc(Cl)ccn2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnc(-c2cc(Cl)ccn2)c1",
        "std_free_energy": -5.048649311065674,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccnc(-c2cc(Cl)cc[nH+]2)c1",
        "std_free_energy": -6.082216739654541,
        "relative_population": 0.2422549960423862
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc(-c2cc(Cl)ccn2)c1",
        "std_free_energy": -6.651030540466309,
        "relative_population": 0.4278636948436398
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c(-c2cc(Cl)ccn2)c1",
        "std_free_energy": -6.390958786010742,
        "relative_population": 0.32988130911397406
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]