[
  {
    "molid": "mol2612",
    "smiles": "Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": -5.352765083312988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": 2.4376652240753174,
        "relative_population": 0.14310640702076233
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(-c2[nH]nn[nH+]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": 1.9093549251556396,
        "relative_population": 0.24271763152813605
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12",
        "std_free_energy": 1.3613266944885254,
        "relative_population": 0.419862378850334
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cc(-c2n[nH+]n[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": 2.6989667415618896,
        "relative_population": 0.11019890289678956
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1cc(-c2nn[nH+][nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": 2.9690725803375244,
        "relative_population": 0.08411467970397793
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cc(-c2nnn[n-]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": -8.219718933105469,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 2.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]