PC-Compounds ::= {
  {
    id {
      id cid 54725672
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        9,
        11,
        12,
        15,
        7,
        9,
        11,
        11,
        12,
        22,
        8,
        20,
        21,
        13,
        14,
        10,
        12,
        15,
        16,
        23,
        17,
        24,
        19,
        18,
        25,
        18,
        26,
        27,
        28,
        29,
        30
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 9,
        lbottom 12,
        right 15,
        rtop 4,
        rbottom 19,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -6783, 10, -4 },
              { 4808, 10, -4 },
              { -35412, 10, -4 },
              { -42028, 10, -4 },
              { -437, 10, -4 },
              { -1511, 10, -3 },
              { 12171, 10, -4 },
              { 23114, 10, -4 },
              { -9136, 10, -4 },
              { -21798, 10, -4 },
              { -2929, 10, -4 },
              { -25005, 10, -4 },
              { 25182, 10, -4 },
              { 31215, 10, -4 },
              { -30728, 10, -4 },
              { 35351, 10, -4 },
              { 41385, 10, -4 },
              { 43453, 10, -4 },
              { -27315, 10, -4 },
              { 10868, 10, -4 },
              { 15145, 10, -4 },
              { -16951, 10, -4 },
              { 19021, 10, -4 },
              { 29814, 10, -4 },
              { 36974, 10, -4 },
              { 47708, 10, -4 },
              { 51377, 10, -4 },
              { -26669, 10, -4 },
              { -1857, 10, -3 },
              { -35323, 10, -4 }
            },
            y {
              { -16815, 10, -4 },
              { 28108, 10, -4 },
              { 13939, 10, -4 },
              { -11977, 10, -4 },
              { 546, 10, -3 },
              { 20534, 10, -4 },
              { 2814, 10, -4 },
              { -891, 10, -4 },
              { -5496, 10, -4 },
              { -2329, 10, -4 },
              { 1864, 10, -3 },
              { 11224, 10, -4 },
              { -14259, 10, -4 },
              { 9039, 10, -4 },
              { -12135, 10, -4 },
              { -17699, 10, -4 },
              { 5601, 10, -4 },
              { -7769, 10, -4 },
              { -25987, 10, -4 },
              { -5156, 10, -4 },
              { 11697, 10, -4 },
              { 29995, 10, -4 },
              { -22129, 10, -4 },
              { 19489, 10, -4 },
              { -2811, 10, -3 },
              { 13329, 10, -4 },
              { -10447, 10, -4 },
              { -26331, 10, -4 },
              { -30325, 10, -4 },
              { -33219, 10, -4 }
            },
            z {
              { 10844, 10, -4 },
              { 5353, 10, -4 },
              { -11412, 10, -4 },
              { -8137, 10, -4 },
              { 8066, 10, -4 },
              { -2851, 10, -4 },
              { 14926, 10, -4 },
              { 5338, 10, -4 },
              { 6643, 10, -4 },
              { -483, 10, -4 },
              { 3689, 10, -4 },
              { -5501, 10, -4 },
              { 1938, 10, -4 },
              { -169, 10, -4 },
              { -2463, 10, -4 },
              { -6969, 10, -4 },
              { -9075, 10, -4 },
              { -12475, 10, -4 },
              { 2734, 10, -4 },
              { 22352, 10, -4 },
              { 20643, 10, -4 },
              { -608, 10, -3 },
              { 6189, 10, -4 },
              { 2434, 10, -4 },
              { -9602, 10, -4 },
              { -13346, 10, -4 },
              { -19403, 10, -4 },
              { 13679, 10, -4 },
              { -2272, 10, -4 },
              { 471, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03430C2800000001"
              },
              {
                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 { 620844, 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 { 30447, 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 {
                  "10465860 71 18408602577993494861",
                  "10498660 4 18113611261882392429",
                  "10756046 5 18261394378242057710",
                  "11127187 94 18411984624342031343",
                  "11640471 11 16081369678653455362",
                  "12553582 1 18410572915931766443",
                  "12670546 177 18260832630768534612",
                  "12707595 3 17346875646274155962",
                  "13296908 3 18130784568572414234",
                  "14790565 3 18051135792023587953",
                  "15295992 7 11819275606959834030",
                  "16945 1 18194956344825090345",
                  "17357779 13 18338227292928818367",
                  "18186145 218 18187078408489332036",
                  "19765921 60 17313101908622183168",
                  "19862831 5 18114466665218132104",
                  "200 152 17560803195695275054",
                  "20281475 54 18131074792508445690",
                  "20361792 2 16056876906067110088",
                  "20645476 183 17749670679979764419",
                  "20645477 70 17489303122466209854",
                  "20871999 31 18408324388835395407",
                  "21065199 12 9511457810532882382",
                  "21713013 43 18341902904397437534",
                  "22182313 1 18193255594090698161",
                  "22802520 49 18272083864414659736",
                  "23402539 116 18261386737811352998",
                  "23557571 272 18341880901437995552",
                  "23559900 14 18340199705615485112",
                  "24859131 72 10807934860112791805",
                  "2748010 2 18118944018458995737",
                  "2871803 45 18411702105957689342",
                  "3082319 5 18261114049968679206",
                  "3323516 105 18411697720394783080",
                  "5262128 65 18341629074778907836",
                  "7097593 13 11023829423278083316",
                  "7364860 26 17982164827334168633",
                  "84936 31 17344338115066116824",
                  "9709674 26 18410860953898086446"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 35757, 10, -2 },
                  { 771, 10, -2 },
                  { 253, 10, -2 },
                  { 113, 10, -2 },
                  { 25, 10, -1 },
                  { 3, 10, -1 },
                  { 5, 10, -2 },
                  { -267, 10, -2 },
                  { -366, 10, -2 },
                  { -122, 10, -2 },
                  { 7, 10, -2 },
                  { 27, 10, -2 },
                  { -1, 10, -2 },
                  { 66, 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 { 772034, 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 { 1928, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              6,
              7,
              8,
              4,
              5,
              3,
              2
            }
          }
        }
      }
    },
    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 {
          "25",
          "1 -0.57",
          "10 0.03",
          "11 0.69",
          "12 0.62",
          "13 -0.15",
          "14 -0.15",
          "15 -0.29",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.14",
          "2 -0.57",
          "22 0.37",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "4 -0.85",
          "5 -0.42",
          "6 -0.49",
          "7 0.44",
          "8 -0.14",
          "9 0.62"
        }
      },
      {
        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 { 24, 10, -1 }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 donor",
          "6 5 6 9 10 11 12 rings",
          "6 8 13 14 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 11
    }
  }
}