PC-Compounds ::= {
  {
    id {
      id cid 69776400
    },
    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,
        h,
        h,
        h,
        h,
        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,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        15,
        39,
        15,
        5,
        6,
        7,
        16,
        8,
        9,
        10,
        17,
        11,
        12,
        13,
        8,
        18,
        19,
        9,
        20,
        21,
        22,
        23,
        24,
        25,
        14,
        15,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 4,
        top 14,
        bottom 15,
        below 26,
        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 {
              { -39351, 10, -4 },
              { -35909, 10, -4 },
              { 18017, 10, -4 },
              { -10974, 10, -4 },
              { 3241, 10, -3 },
              { 12426, 10, -4 },
              { 9179, 10, -4 },
              { -2134, 10, -4 },
              { -538, 10, -3 },
              { -25362, 10, -4 },
              { 37932, 10, -4 },
              { 32829, 10, -4 },
              { 41156, 10, -4 },
              { -30877, 10, -4 },
              { -33962, 10, -4 },
              { 17841, 10, -4 },
              { -10826, 10, -4 },
              { 12712, 10, -4 },
              { 18098, 10, -4 },
              { 12524, 10, -4 },
              { 9212, 10, -4 },
              { -266, 10, -3 },
              { -5514, 10, -4 },
              { -11205, 10, -4 },
              { -6067, 10, -4 },
              { -25648, 10, -4 },
              { 36441, 10, -4 },
              { 334, 10, -2 },
              { 48713, 10, -4 },
              { 2727, 10, -3 },
              { 29565, 10, -4 },
              { 43217, 10, -4 },
              { 3996, 10, -3 },
              { 38987, 10, -4 },
              { 51769, 10, -4 },
              { -29027, 10, -4 },
              { -26618, 10, -4 },
              { -41733, 10, -4 },
              { -44939, 10, -4 }
            },
            y {
              { -12419, 10, -4 },
              { -8829, 10, -4 },
              { 153, 10, -4 },
              { 3737, 10, -4 },
              { -1864, 10, -4 },
              { 1345, 10, -3 },
              { -11579, 10, -4 },
              { 15472, 10, -4 },
              { -9558, 10, -4 },
              { 5751, 10, -4 },
              { -15048, 10, -4 },
              { -2407, 10, -4 },
              { 9804, 10, -4 },
              { 19086, 10, -4 },
              { -5747, 10, -4 },
              { 528, 10, -4 },
              { 3318, 10, -4 },
              { 14038, 10, -4 },
              { 21967, 10, -4 },
              { -20998, 10, -4 },
              { -1291, 10, -3 },
              { 16702, 10, -4 },
              { 24879, 10, -4 },
              { -18037, 10, -4 },
              { -9868, 10, -4 },
              { 5887, 10, -4 },
              { -15665, 10, -4 },
              { -23872, 10, -4 },
              { -15848, 10, -4 },
              { -10789, 10, -4 },
              { 6833, 10, -4 },
              { -3864, 10, -4 },
              { 11456, 10, -4 },
              { 19185, 10, -4 },
              { 7711, 10, -4 },
              { 20511, 10, -4 },
              { 27554, 10, -4 },
              { 19507, 10, -4 },
              { -19937, 10, -4 }
            },
            z {
              { 9252, 10, -4 },
              { -12945, 10, -4 },
              { 4289, 10, -4 },
              { -1186, 10, -4 },
              { -412, 10, -4 },
              { -93, 10, -3 },
              { -129, 10, -4 },
              { 3226, 10, -4 },
              { 4031, 10, -4 },
              { 3529, 10, -4 },
              { 5267, 10, -4 },
              { -15777, 10, -4 },
              { 4476, 10, -4 },
              { -1415, 10, -4 },
              { -1277, 10, -4 },
              { 15278, 10, -4 },
              { -12175, 10, -4 },
              { -11849, 10, -4 },
              { 2953, 10, -4 },
              { 433, 10, -3 },
              { -10985, 10, -4 },
              { 1412, 10, -3 },
              { -1248, 10, -4 },
              { 251, 10, -4 },
              { 14983, 10, -4 },
              { 14509, 10, -4 },
              { 16105, 10, -4 },
              { 639, 10, -4 },
              { 3418, 10, -4 },
              { -20049, 10, -4 },
              { -2061, 10, -3 },
              { -19041, 10, -4 },
              { 15242, 10, -4 },
              { -73, 10, -3 },
              { 2668, 10, -4 },
              { -12119, 10, -4 },
              { 4052, 10, -4 },
              { 5, 10, -3 },
              { 6341, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0428B41000000001"
              },
              {
                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 { 382853, 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 { 30503, 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 {
                  "10062212 137 18337102363526329035",
                  "11132069 177 18340201895305280336",
                  "11769659 78 18341888576159366064",
                  "11806522 49 18340761658477130141",
                  "12032990 46 18411142432700038658",
                  "12932764 1 17846491539164574299",
                  "13296908 3 18060137613482577164",
                  "13705890 14 17675927603446643842",
                  "13760787 5 18114467785766798502",
                  "14144814 61 18408041801356660154",
                  "14252887 29 17989214758757995410",
                  "14289901 80 16343704339425078122",
                  "14325111 11 18410573963871981968",
                  "14993402 34 17894355488114182510",
                  "15196674 1 18410009914491257480",
                  "15536298 74 18343863329466565888",
                  "16945 1 18333737943654548888",
                  "18186145 218 18272377434114390168",
                  "190213 19 17748826319363267978",
                  "19026448 4 16630525103083788592",
                  "19026448 5 17022907834820619064",
                  "19050596 39 18335983056304433210",
                  "19422 9 18114187406149179626",
                  "1986462 14 18409169878991328269",
                  "200 152 18130496509922515901",
                  "20279233 1 17560796585276428581",
                  "20281475 54 18113904848666676107",
                  "20510252 161 18272936011538007449",
                  "20645476 183 17823438105062469494",
                  "20645477 70 17488742259835122942",
                  "21267235 1 18410582772902926426",
                  "21501925 9 18410848889118524832",
                  "22485316 2 18413103944380218280",
                  "23402539 116 18341603786005934212",
                  "23402655 69 18341048536370043252",
                  "23463225 33 18335420115225828362",
                  "23557571 272 18131075913252427132",
                  "23559900 14 18342172207942895408",
                  "2748010 2 18340476850674941201",
                  "3248919 1 17168152225701759600",
                  "3286 77 18334850628168671812",
                  "3312278 4 18340207388779539577",
                  "5104073 3 18410854330789322696",
                  "57096353 35 18334580152629463294",
                  "69090 78 18059851809184210950",
                  "7364860 26 18056478580704441040",
                  "8809292 202 18042129915523309363",
                  "9709674 26 18411423890908700458"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 29695, 10, -2 },
                  { 804, 10, -2 },
                  { 17, 10, -1 },
                  { 98, 10, -2 },
                  { 36, 10, -2 },
                  { 31, 10, -2 },
                  { 31, 10, -2 },
                  { -126, 10, -2 },
                  { 28, 10, -2 },
                  { 48, 10, -2 },
                  { -16, 10, -2 },
                  { -21, 10, -2 },
                  { -17, 10, -2 },
                  { 2, 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 { 589012, 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 { 1762, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              22,
              8,
              41,
              31,
              32,
              30,
              14,
              13,
              28,
              3,
              34,
              39,
              29,
              6,
              33,
              21,
              16,
              11,
              40,
              12,
              24,
              25,
              4,
              9,
              10,
              27,
              5,
              36,
              38,
              7,
              20,
              26,
              19,
              15,
              23,
              37,
              35,
              2,
              17,
              18
            }
          }
        }
      }
    },
    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 {
          "5",
          "1 -0.65",
          "10 0.06",
          "15 0.66",
          "2 -0.57",
          "39 0.5"
        }
      },
      {
        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 { 42, 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 14 hydrophobe",
          "1 2 acceptor",
          "3 1 2 15 anion",
          "4 5 11 12 13 hydrophobe",
          "6 3 4 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}