[
  {
    "molid": "SM13",
    "smiles": "COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC",
        "std_free_energy": -5.987386703491211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2[nH+]cnc(Nc3cccc(C)c3)c2cc1OC",
        "std_free_energy": -1.9965453147888184,
        "relative_population": 0.35708242752516195
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3cccc(C)c3)c2cc1OC",
        "std_free_energy": -1.300222396850586,
        "relative_population": 0.17797511312572145
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc[nH+]c(Nc3cccc(C)c3)c2cc1OC",
        "std_free_energy": -2.2604923248291016,
        "relative_population": 0.4649424593491166
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]