[
  {
    "molid": "mol58",
    "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1",
        "std_free_energy": -5.3218865394592285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1",
        "std_free_energy": -5.71808385848999,
        "relative_population": 0.10789141525466611
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1",
        "std_free_energy": -7.787231922149658,
        "relative_population": 0.8542922690895624
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CC[NH+](C)CC1",
        "std_free_energy": -1.1716432571411133,
        "relative_population": 0.63617419070521
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CC[NH+](C)CC1",
        "std_free_energy": -0.6123243570327759,
        "relative_population": 0.3636360520674658
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]