PC-Compounds ::= {
  {
    id {
      id cid 51581686
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      element {
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value 1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        18,
        5,
        6,
        7,
        23,
        12,
        15,
        38,
        17,
        18,
        39,
        10,
        24,
        25,
        11,
        26,
        27,
        8,
        9,
        13,
        28,
        14,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        13,
        14,
        36,
        37,
        16,
        18,
        17,
        19,
        20,
        21,
        40,
        22,
        41,
        22,
        42,
        43
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { -9036, 10, -4 },
              { 45001, 10, -4 },
              { -9302, 10, -4 },
              { -32492, 10, -4 },
              { 54285, 10, -4 },
              { 4938, 10, -3 },
              { 31091, 10, -4 },
              { 2768, 10, -3 },
              { 21085, 10, -4 },
              { 68501, 10, -4 },
              { 47928, 10, -4 },
              { 4254, 10, -4 },
              { 14261, 10, -4 },
              { 7667, 10, -4 },
              { -19972, 10, -4 },
              { -32932, 10, -4 },
              { -40157, 10, -4 },
              { -18543, 10, -4 },
              { -40207, 10, -4 },
              { -54577, 10, -4 },
              { -53395, 10, -4 },
              { -6052, 10, -3 },
              { 45769, 10, -4 },
              { 53816, 10, -4 },
              { 5124, 10, -3 },
              { 59545, 10, -4 },
              { 42906, 10, -4 },
              { 34869, 10, -4 },
              { 23593, 10, -4 },
              { 74833, 10, -4 },
              { 72834, 10, -4 },
              { 69281, 10, -4 },
              { 50948, 10, -4 },
              { 54369, 10, -4 },
              { 37626, 10, -4 },
              { 11706, 10, -4 },
              { 142, 10, -4 },
              { -11372, 10, -4 },
              { -34905, 10, -4 },
              { -3503, 10, -3 },
              { -60017, 10, -4 },
              { -59135, 10, -4 },
              { -71165, 10, -4 }
            },
            y {
              { -20404, 10, -4 },
              { 38, 10, -3 },
              { 9536, 10, -4 },
              { -18843, 10, -4 },
              { 10545, 10, -4 },
              { -13851, 10, -4 },
              { 271, 10, -3 },
              { 10476, 10, -4 },
              { -2786, 10, -4 },
              { 766, 10, -3 },
              { -16726, 10, -4 },
              { 7247, 10, -4 },
              { 12744, 10, -4 },
              { -516, 10, -4 },
              { 1608, 10, -4 },
              { 4166, 10, -4 },
              { -8664, 10, -4 },
              { -13073, 10, -4 },
              { 16508, 10, -4 },
              { -8442, 10, -4 },
              { 16134, 10, -4 },
              { 3589, 10, -4 },
              { 1733, 10, -4 },
              { 10107, 10, -4 },
              { 20437, 10, -4 },
              { -15382, 10, -4 },
              { -20473, 10, -4 },
              { 14967, 10, -4 },
              { -8735, 10, -4 },
              { 16268, 10, -4 },
              { -88, 10, -3 },
              { 5978, 10, -4 },
              { -27094, 10, -4 },
              { -10473, 10, -4 },
              { -15849, 10, -4 },
              { 18783, 10, -4 },
              { -4614, 10, -4 },
              { 1893, 10, -3 },
              { -28683, 10, -4 },
              { 25933, 10, -4 },
              { -17697, 10, -4 },
              { 25309, 10, -4 },
              { 4261, 10, -4 }
            },
            z {
              { -4665, 10, -4 },
              { 6665, 10, -4 },
              { -5733, 10, -4 },
              { -247, 10, -4 },
              { 353, 10, -4 },
              { 3898, 10, -4 },
              { 3474, 10, -4 },
              { -76, 10, -2 },
              { 1149, 10, -3 },
              { 4658, 10, -4 },
              { -10886, 10, -4 },
              { -2644, 10, -4 },
              { -10658, 10, -4 },
              { 8431, 10, -4 },
              { -3403, 10, -4 },
              { -1027, 10, -4 },
              { 836, 10, -4 },
              { -3126, 10, -4 },
              { -108, 10, -4 },
              { 3588, 10, -4 },
              { 243, 10, -3 },
              { 4275, 10, -4 },
              { 16852, 10, -4 },
              { -10557, 10, -4 },
              { 3964, 10, -4 },
              { 7591, 10, -4 },
              { 9765, 10, -4 },
              { -14342, 10, -4 },
              { 20234, 10, -4 },
              { 2231, 10, -4 },
              { -637, 10, -4 },
              { 1545, 10, -3 },
              { -12772, 10, -4 },
              { -1712, 10, -3 },
              { -14452, 10, -4 },
              { -1933, 10, -3 },
              { 15112, 10, -4 },
              { -8973, 10, -4 },
              { 585, 10, -4 },
              { -1456, 10, -4 },
              { 498, 10, -3 },
              { 3178, 10, -4 },
              { 629, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "031312F600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 806359, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 50884, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10366900 7 14333411159996976966",
                  "10906281 52 17750245854217361548",
                  "11315181 36 18260829332481739553",
                  "11796584 16 18060703896784619446",
                  "12107183 9 17612864907903755417",
                  "12236239 1 18187364333057579001",
                  "12516196 113 18343581854363410680",
                  "12616971 3 17167863093056738796",
                  "12788726 201 17275110483510974848",
                  "13533116 47 17346319250567799230",
                  "14251764 18 18413671331340707583",
                  "14341114 176 18411985740917678576",
                  "14420673 8 18336550395625487554",
                  "14573314 32 18131354081140931348",
                  "14849402 71 18042410312648520596",
                  "15042514 8 18266180720442168619",
                  "15183329 4 18411984624226032134",
                  "15196674 1 18410573976683180182",
                  "17349148 13 13110964236287773438",
                  "17844677 252 18409453561634411744",
                  "1813 80 17095527270842256054",
                  "19141452 34 18410853282785789654",
                  "19489759 90 17917711301717251553",
                  "20567600 75 17917715651743597804",
                  "20612939 158 17095808823033705172",
                  "20681677 155 18334293175562425523",
                  "21033648 29 17774988082076553113",
                  "21267235 1 18187089468409836411",
                  "21279426 13 18128541457287665031",
                  "21641784 216 15357984391518107998",
                  "220451 1 17203888574028621390",
                  "23035841 295 18260264140602485946",
                  "23402539 116 18059850680029798813",
                  "23536379 177 18411699872495281984",
                  "23559900 14 18131063866053778560",
                  "23569943 247 17533771607774501586",
                  "239999 70 18341615898278322478",
                  "300161 21 18202558493353710208",
                  "3004659 81 18410859824706744494",
                  "34797466 226 17988652943014096316",
                  "3545911 37 18342175579186501480",
                  "4072396 5 14979954727593465564",
                  "4073 2 18114748239264382530",
                  "4214541 1 18409728469616422925",
                  "4325135 7 18113620106285463828",
                  "4340502 62 18130783474194575734",
                  "4463277 17 18333167271645601200",
                  "5104073 3 18334855051848006184",
                  "5385378 56 18129393605355426811",
                  "542803 24 18342736325389072808",
                  "59755656 215 18340771425365007111",
                  "7226269 152 17918276428960830985",
                  "9996256 80 18272931639915576847"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 43194, 10, -2 },
                  { 1577, 10, -2 },
                  { 179, 10, -2 },
                  { 93, 10, -2 },
                  { 441, 10, -2 },
                  { 44, 10, -2 },
                  { 2, 10, -2 },
                  { -132, 10, -2 },
                  { -225, 10, -2 },
                  { -44, 10, -2 },
                  { 29, 10, -2 },
                  { 66, 10, -2 },
                  { 2, 10, -2 },
                  { 12, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 929325, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2382, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              5,
              27,
              24,
              19,
              8,
              9,
              35,
              2,
              15,
              6,
              36,
              34,
              7,
              16,
              33,
              22,
              29,
              4,
              26,
              37,
              3,
              21,
              13,
              28,
              12,
              14,
              23,
              20,
              11,
              25,
              38,
              18,
              32,
              17,
              30,
              31,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "31",
          "1 -0.57",
          "12 0.1",
          "13 -0.15",
          "14 -0.15",
          "15 0.11",
          "16 0.01",
          "17 0.37",
          "18 0.88",
          "19 -0.15",
          "2 -0.82",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 0.45",
          "28 0.15",
          "29 0.15",
          "3 -0.6",
          "36 0.15",
          "37 0.15",
          "38 0.4",
          "39 0.4",
          "4 -0.13",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 0.5",
          "6 0.5",
          "7 0.36",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "10",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "5 4 15 16 17 18 rings",
          "6 16 17 19 20 21 22 rings",
          "6 7 8 9 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}