[
  {
    "molid": "mol3934",
    "smiles": "c1ccc(C2=NCCN2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(C2=NCCN2)nc1",
        "std_free_energy": -2.652015447616577,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C2=[NH+]CCN2)nc1",
        "std_free_energy": -8.654489517211914,
        "relative_population": 0.9350541357504565
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C2=NCCN2)[nH+]c1",
        "std_free_energy": -5.987439155578613,
        "relative_population": 0.06494586424954352
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.9799995,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]