PC-Compounds ::= {
  {
    id {
      id cid 911502
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        18,
        8,
        10,
        12,
        8,
        12,
        13,
        10,
        12,
        20,
        8,
        9,
        10,
        11,
        19,
        14,
        15,
        21,
        22,
        23,
        16,
        24,
        17,
        25,
        18,
        26,
        18,
        27
      },
      order {
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 8,
        lbottom 10,
        right 9,
        rtop 11,
        rbottom 19,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 5591, 10, -3 },
              { 836, 10, -4 },
              { -22669, 10, -4 },
              { -45848, 10, -4 },
              { -22488, 10, -4 },
              { -3383, 10, -3 },
              { -989, 10, -3 },
              { -9724, 10, -4 },
              { 1785, 10, -4 },
              { -22421, 10, -4 },
              { 15127, 10, -4 },
              { -34802, 10, -4 },
              { -22838, 10, -4 },
              { 21412, 10, -4 },
              { 21207, 10, -4 },
              { 3407, 10, -3 },
              { 33865, 10, -4 },
              { 40297, 10, -4 },
              { 208, 10, -3 },
              { -42661, 10, -4 },
              { -32965, 10, -4 },
              { -16571, 10, -4 },
              { -18631, 10, -4 },
              { 16667, 10, -4 },
              { 16303, 10, -4 },
              { 38962, 10, -4 },
              { 38595, 10, -4 }
            },
            y {
              { 10612, 10, -4 },
              { 1331, 10, -3 },
              { -2802, 10, -3 },
              { 11508, 10, -4 },
              { 129, 10, -2 },
              { -7909, 10, -4 },
              { -7867, 10, -4 },
              { 7002, 10, -4 },
              { -14462, 10, -4 },
              { -15749, 10, -4 },
              { -8276, 10, -4 },
              { 6012, 10, -4 },
              { 27491, 10, -4 },
              { -566, 10, -3 },
              { -5166, 10, -4 },
              { 201, 10, -4 },
              { 695, 10, -4 },
              { 3379, 10, -4 },
              { -25337, 10, -4 },
              { -12941, 10, -4 },
              { 31409, 10, -4 },
              { 31152, 10, -4 },
              { 31135, 10, -4 },
              { -809, 10, -3 },
              { -721, 10, -3 },
              { 2237, 10, -4 },
              { 3118, 10, -4 }
            },
            z {
              { -7, 10, -4 },
              { 126, 10, -4 },
              { 51, 10, -4 },
              { 13, 10, -3 },
              { -189, 10, -4 },
              { 48, 10, -4 },
              { 13, 10, -4 },
              { -23, 10, -4 },
              { 43, 10, -4 },
              { 33, 10, -4 },
              { 29, 10, -4 },
              { -12, 10, -4 },
              { -32, 10, -3 },
              { -12053, 10, -4 },
              { 12101, 10, -4 },
              { -12064, 10, -4 },
              { 12089, 10, -4 },
              { 6, 10, -4 },
              { 63, 10, -4 },
              { 126, 10, -4 },
              { -1509, 10, -4 },
              { -8517, 10, -4 },
              { 9107, 10, -4 },
              { -21525, 10, -4 },
              { 21583, 10, -4 },
              { -21556, 10, -4 },
              { 21571, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000DE88E00000001"
              },
              {
                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 { 496618, 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 {
                  "10366900 7 17774995791183964393",
                  "10411042 1 17834114530203536019",
                  "10498660 4 18411136917956963700",
                  "10608611 8 18272087184535136120",
                  "10646746 165 18412262835644828236",
                  "11132069 177 18410577287991857829",
                  "11543360 7 15913030020250546221",
                  "12173636 292 18338516314221025645",
                  "12236239 1 17749106703840272122",
                  "12390115 104 18129113220894526457",
                  "12403814 3 17386001759074694693",
                  "13140716 1 18265619960393898369",
                  "13214271 11 18272086144963289590",
                  "13538477 17 18187363233450960106",
                  "13583140 156 17022623074389456617",
                  "13764800 53 18411143510879280891",
                  "13897977 58 18335139808147964744",
                  "13965767 371 17392483195094663540",
                  "14739800 52 18192698159456034480",
                  "15219456 202 17989210334973582614",
                  "15375358 24 18202844348532437502",
                  "15669948 3 18409442605003963123",
                  "15775835 57 18187082841190922136",
                  "16945 1 18410854352459336967",
                  "18186145 218 17915745275377701161",
                  "19862831 5 13686290275416724700",
                  "200 152 15213295356776822610",
                  "20279233 1 17989771094251024766",
                  "20510252 161 18271528576899503681",
                  "20645477 56 18412267224489397101",
                  "20645477 70 16702029621720167606",
                  "23227448 37 18410854403582525373",
                  "23402539 116 18339356465901362494",
                  "23557571 272 18200317735421200326",
                  "23559900 14 18343025463336591070",
                  "26918003 58 14634869747140426292",
                  "2748010 2 18124306362347473835",
                  "3472631 163 18408324393025264316",
                  "34934 24 18408317778949408943",
                  "350125 39 17977106760276550987",
                  "4340502 62 16443355230683160569",
                  "474 4 17168716374410272180",
                  "5104073 3 18336831904945671450",
                  "633830 44 17841710712658163285",
                  "7097593 13 17826209823441611162",
                  "7364860 26 18196651783477032950",
                  "77492 1 17676204693283019554",
                  "7808743 9 18410575076522148032"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 34473, 10, -2 },
                  { 892, 10, -2 },
                  { 213, 10, -2 },
                  { 94, 10, -2 },
                  { 502, 10, -2 },
                  { 16, 10, -2 },
                  { 0, 10, 0 },
                  { 32, 10, -1 },
                  { -1, 10, -2 },
                  { -246, 10, -2 },
                  { -1, 10, -2 },
                  { 96, 10, -2 },
                  { -9, 10, -2 },
                  { 3, 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 { 735891, 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 { 1915, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.18",
          "10 0.62",
          "11 0.03",
          "12 0.69",
          "13 0.3",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.18",
          "19 0.15",
          "2 -0.57",
          "20 0.37",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "4 -0.57",
          "5 -0.42",
          "6 -0.49",
          "7 0.03",
          "8 0.62",
          "9 -0.18"
        }
      },
      {
        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 { 14, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "6 11 14 15 16 17 18 rings",
          "6 5 6 7 8 10 12 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}