[
  {
    "molid": "mol4740",
    "smiles": "Cc1nc(N)c2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c2nccnc2n1",
        "std_free_energy": -6.931480407714844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nccnc2c(N)[nH+]1",
        "std_free_energy": -3.272047281265259,
        "relative_population": 0.3233910710574063
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c2ncc[nH+]c2n1",
        "std_free_energy": -2.8071341514587402,
        "relative_population": 0.20315093143024376
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)c2[nH+]ccnc2n1",
        "std_free_energy": -1.8622894287109375,
        "relative_population": 0.07897287859617586
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])c2nccnc2n1",
        "std_free_energy": -2.744750499725342,
        "relative_population": 0.19086484421026387
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc(N)c2nccnc2[nH+]1",
        "std_free_energy": -2.8094418048858643,
        "relative_population": 0.2036202747059101
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]