[
  {
    "molid": "mol15629",
    "smiles": "c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1",
        "std_free_energy": -5.731513977050781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)[nH+]2)c[nH]1",
        "std_free_energy": -6.820734024047852,
        "relative_population": 0.21766296488411804
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)[nH]1",
        "std_free_energy": -6.944817066192627,
        "relative_population": 0.2464183930398011
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)n2)c[nH]1",
        "std_free_energy": -6.869492530822754,
        "relative_population": 0.22853887806837458
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)n2)c[nH]1",
        "std_free_energy": -7.165870189666748,
        "relative_population": 0.3073797640077063
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)[nH]1",
        "std_free_energy": -6.125064849853516,
        "relative_population": 0.09247731931537494
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)n2)c[nH]1",
        "std_free_energy": -6.823696613311768,
        "relative_population": 0.18597182454919306
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)[nH+]2)c[nH]1",
        "std_free_energy": -7.016785144805908,
        "relative_population": 0.22558199630224668
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)c[nH+]1",
        "std_free_energy": -7.240068435668945,
        "relative_population": 0.28201690153902736
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)[nH+]2)c[nH]1",
        "std_free_energy": -6.077606678009033,
        "relative_population": 0.08819102901730044
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)[nH]1",
        "std_free_energy": -6.432484149932861,
        "relative_population": 0.12576092927685753
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)c[nH+]1",
        "std_free_energy": -5.2767181396484375,
        "relative_population": 0.4546735943786056
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)[nH+]2)c[nH]1",
        "std_free_energy": -3.587013006210327,
        "relative_population": 0.08392089702535162
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)[nH]1",
        "std_free_energy": -4.0113115310668945,
        "relative_population": 0.12827458709790093
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)c[nH+]1",
        "std_free_energy": -4.965673923492432,
        "relative_population": 0.33313092149814183
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)c[nH+]1",
        "std_free_energy": 0.5267623662948608,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.43,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.58,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.57999992370605,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]