[
  {
    "molid": "mol26294",
    "smiles": "Cc1cnc2c(C)nc(-c3ccccc3)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(C)nc(-c3ccccc3)nc2n1",
        "std_free_energy": -9.560733795166016,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)nc(-c3ccccc3)nc2[nH+]1",
        "std_free_energy": -0.3780207335948944,
        "relative_population": 0.2145430126449022
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(C)nc(-c3ccccc3)nc2n1",
        "std_free_energy": 0.24589315056800842,
        "relative_population": 0.11496139303428314
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)[nH+]c(-c3ccccc3)nc2n1",
        "std_free_energy": -0.7351573705673218,
        "relative_population": 0.3066315550411873
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)nc(-c3ccccc3)[nH+]c2n1",
        "std_free_energy": -0.9062907695770264,
        "relative_population": 0.36386403927962735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]