PC-Compounds ::= {
  {
    id {
      id cid 71132285
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19
      },
      aid2 {
        10,
        38,
        14,
        39,
        4,
        5,
        6,
        20,
        7,
        8,
        21,
        9,
        22,
        23,
        12,
        13,
        10,
        11,
        24,
        25,
        26,
        27,
        28,
        29,
        15,
        14,
        30,
        16,
        31,
        17,
        32,
        18,
        18,
        33,
        19,
        34,
        19,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 6,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 7,
        bottom 8,
        below 21,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 11647, 10, -4 },
              { 35021, 10, -4 },
              { -10991, 10, -4 },
              { 1297, 10, -4 },
              { -22226, 10, -4 },
              { -16297, 10, -4 },
              { 1277, 10, -3 },
              { 6549, 10, -4 },
              { -34117, 10, -4 },
              { 17336, 10, -4 },
              { 18711, 10, -4 },
              { -21323, 10, -4 },
              { -16115, 10, -4 },
              { 29218, 10, -4 },
              { 27841, 10, -4 },
              { -26165, 10, -4 },
              { -20956, 10, -4 },
              { 33782, 10, -4 },
              { -25982, 10, -4 },
              { -7581, 10, -4 },
              { -1909, 10, -4 },
              { -25786, 10, -4 },
              { -18299, 10, -4 },
              { 85, 10, -2 },
              { 15895, 10, -4 },
              { -589, 10, -4 },
              { -3988, 10, -3 },
              { -40923, 10, -4 },
              { -30894, 10, -4 },
              { 15273, 10, -4 },
              { -21479, 10, -4 },
              { -13044, 10, -4 },
              { 31497, 10, -4 },
              { -30075, 10, -4 },
              { -20974, 10, -4 },
              { 41962, 10, -4 },
              { -29786, 10, -4 },
              { 16064, 10, -4 },
              { 30624, 10, -4 }
            },
            y {
              { 5303, 10, -4 },
              { 19, 10, -3 },
              { -13547, 10, -4 },
              { -1507, 10, -3 },
              { -23717, 10, -4 },
              { 777, 10, -4 },
              { -5747, 10, -4 },
              { -29491, 10, -4 },
              { -22909, 10, -4 },
              { 3942, 10, -4 },
              { -7008, 10, -4 },
              { 6455, 10, -4 },
              { 8178, 10, -4 },
              { 1422, 10, -4 },
              { 12374, 10, -4 },
              { 19536, 10, -4 },
              { 21259, 10, -4 },
              { 11114, 10, -4 },
              { 26938, 10, -4 },
              { -15727, 10, -4 },
              { -13006, 10, -4 },
              { -22303, 10, -4 },
              { -33917, 10, -4 },
              { -33635, 10, -4 },
              { -29994, 10, -4 },
              { -36069, 10, -4 },
              { -13726, 10, -4 },
              { -31281, 10, -4 },
              { -23519, 10, -4 },
              { -1456, 10, -3 },
              { 836, 10, -4 },
              { 3993, 10, -4 },
              { 19968, 10, -4 },
              { 2396, 10, -3 },
              { 26968, 10, -4 },
              { 17709, 10, -4 },
              { 3711, 10, -3 },
              { 12545, 10, -4 },
              { -6989, 10, -4 }
            },
            z {
              { 25165, 10, -4 },
              { -24503, 10, -4 },
              { -1891, 10, -4 },
              { 7722, 10, -4 },
              { 1342, 10, -4 },
              { -1769, 10, -4 },
              { 3924, 10, -4 },
              { 8467, 10, -4 },
              { -8185, 10, -4 },
              { 12859, 10, -4 },
              { -8632, 10, -4 },
              { -13476, 10, -4 },
              { 10052, 10, -4 },
              { -12255, 10, -4 },
              { 9237, 10, -4 },
              { -13363, 10, -4 },
              { 10166, 10, -4 },
              { -332, 10, -3 },
              { -1542, 10, -4 },
              { -12108, 10, -4 },
              { 17989, 10, -4 },
              { 11621, 10, -4 },
              { 662, 10, -4 },
              { -1484, 10, -4 },
              { 1418, 10, -3 },
              { 13527, 10, -4 },
              { -675, 10, -3 },
              { -6301, 10, -4 },
              { -18626, 10, -4 },
              { -1565, 10, -3 },
              { -22775, 10, -4 },
              { 19554, 10, -4 },
              { 16098, 10, -4 },
              { -22479, 10, -4 },
              { 19406, 10, -4 },
              { -6086, 10, -4 },
              { -1444, 10, -4 },
              { 29922, 10, -4 },
              { -29374, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043D647D00000002"
              },
              {
                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 { 557679, 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 {
                  "10165383 225 18049472294848285397",
                  "10498660 4 18336258033243668317",
                  "10764073 3 16410467716820322995",
                  "11640471 11 17603852404016113692",
                  "128993 33 18264499394377845429",
                  "13132413 78 17332791761220911202",
                  "13294875 104 18196639706123208466",
                  "13693222 7 18261669255832263293",
                  "13764800 53 18408604755932174297",
                  "13965767 371 17678437689635340540",
                  "14181834 199 17833252143666775258",
                  "14386348 128 18265347130690709380",
                  "14614273 12 18261662740609624279",
                  "14713325 29 17389988661410151382",
                  "14817 1 16044859286740633586",
                  "16945 1 18057615269589560970",
                  "17134986 127 18192150395451468709",
                  "17357779 13 18056749056548909911",
                  "17357990 137 17603303748220125740",
                  "18186145 218 18271538511295671300",
                  "18981168 100 18336826390312871809",
                  "20510252 161 18265044915358799715",
                  "20600515 1 17829316239783826127",
                  "20671657 1 18119805811619473242",
                  "21524375 3 18118690920014445187",
                  "22802520 49 17846503638240648904",
                  "23114952 82 17843143617027653988",
                  "23402539 116 18051961804175064758",
                  "23557571 272 18270115863007253556",
                  "23558518 356 18116699739122892763",
                  "238 59 17904192638465347061",
                  "2637199 183 17699867128331971313",
                  "2748010 2 17988066898266702233",
                  "350125 39 18335702676724231195",
                  "5262128 65 16844995832402599640",
                  "549884 4 17773310136821839504",
                  "6049 1 17917436457605536956",
                  "6442390 28 18265636345704805723",
                  "74978 22 18196646307029220515",
                  "81228 2 18265905837453695987"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 37927, 10, -2 },
                  { 557, 10, -2 },
                  { 301, 10, -2 },
                  { 178, 10, -2 },
                  { 17, 10, -1 },
                  { 9, 10, -1 },
                  { 1, 10, -1 },
                  { -156, 10, -2 },
                  { 229, 10, -2 },
                  { -288, 10, -2 },
                  { -32, 10, -2 },
                  { 112, 10, -2 },
                  { -41, 10, -2 },
                  { -8, 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 { 801708, 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 { 2124, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              33,
              52,
              29,
              34,
              37,
              22,
              11,
              36,
              21,
              65,
              40,
              41,
              51,
              44,
              48,
              45,
              17,
              38,
              49,
              13,
              4,
              12,
              63,
              15,
              18,
              28,
              50,
              26,
              60,
              53,
              43,
              24,
              39,
              31,
              59,
              7,
              16,
              19,
              30,
              25,
              46,
              6,
              27,
              54,
              47,
              42,
              8,
              32,
              9,
              35,
              14,
              57,
              20,
              55,
              3,
              56,
              58,
              23,
              10,
              64,
              1,
              5,
              62,
              61
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 -0.53",
          "10 0.08",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "3 0.14",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.45",
          "39 0.45",
          "4 0.14",
          "6 -0.14",
          "7 -0.14"
        }
      },
      {
        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 { 4, 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 {
          "6",
          "1 1 donor",
          "1 2 donor",
          "1 8 hydrophobe",
          "1 9 hydrophobe",
          "6 6 12 13 16 17 19 rings",
          "6 7 10 11 14 15 18 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 31
    }
  }
}