[
  {
    "molid": "mol4751",
    "smiles": "N#CCC1Nc2ncncc2N=C1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "N#CC[C@@H]1Nc2ncncc2N=C1O",
        "std_free_energy": -5.810497283935547,
        "relative_population": 0.9956508846103642
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CC[C@@H]1Nc2nc[nH+]cc2N=C1O",
        "std_free_energy": 3.780327320098877,
        "relative_population": 0.35161814293756377
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#CC[C@@H]1[NH2+]c2ncncc2N=C1O",
        "std_free_energy": 5.649742126464844,
        "relative_population": 0.05422439824002812
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "N#CC[C@@H]1Nc2ncncc2[NH+]=C1O",
        "std_free_energy": 4.899169921875,
        "relative_population": 0.11485875588242006
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "N#CC[C@@H]1Nc2[nH+]cncc2N=C1O",
        "std_free_energy": 3.4706993103027344,
        "relative_population": 0.47922670586456423
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC[C@@H]1Nc2ncncc2N=C1[O-]",
        "std_free_energy": -2.64202880859375,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N#CC[C@@H]1[N-]c2ncncc2N=C1[O-]",
        "std_free_energy": 7.125287055969238,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]