[
  {
    "molid": "mol9153",
    "smiles": "O=C1NCc2[nH]nnc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NCc2[nH]nnc2N1",
        "std_free_energy": -6.1080851554870605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1NCc2[nH][nH+]nc2N1",
        "std_free_energy": 4.622894287109375,
        "relative_population": 0.3796888641821641
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1NCc2[nH]n[nH+]c2N1",
        "std_free_energy": 4.132025241851807,
        "relative_population": 0.6203111358178359
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1NCc2[nH][nH+][nH+]c2N1",
        "std_free_energy": 15.683337211608887,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1[N-]Cc2[nH]nnc2[N-]1",
        "std_free_energy": 4.449323654174805,
        "relative_population": 0.3628349496304487
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[N-]c2nn[n-]c2CN1",
        "std_free_energy": 4.2586140632629395,
        "relative_population": 0.43906946604556724
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1[N-]Cc2[n-]nnc2N1",
        "std_free_energy": 5.0545220375061035,
        "relative_population": 0.19809558432398397
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1[N-]Cc2[n-]nnc2[N-]1",
        "std_free_energy": 5.030340194702148,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NCc2[n-]nnc2N1",
        "std_free_energy": -6.782671928405762,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 14.48,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]