[
  {
    "molid": "mol5849",
    "smiles": "CCC(C)NCCNCCNC(C)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](C)NCCNCCN[C@@H](C)CC",
        "std_free_energy": 1.2828623056411743,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](C)NCCNCC[NH2+][C@@H](C)CC",
        "std_free_energy": -7.851150035858154,
        "relative_population": 0.6081615534623857
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H](C)NCC[NH2+]CCN[C@@H](C)CC",
        "std_free_energy": -7.411559104919434,
        "relative_population": 0.3918384465376142
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@@H](C)[NH2+]CCNCC[NH2+][C@@H](C)CC",
        "std_free_energy": -14.190143585205078,
        "relative_population": 0.9929871089200578
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[C@@H](C)[NH2+]CC[NH2+]CC[NH2+][C@@H](C)CC",
        "std_free_energy": -10.907509803771973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]