PC-Compounds ::= {
  {
    id {
      id cid 54678160
    },
    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,
        44,
        45,
        46
      },
      element {
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        14,
        41,
        16,
        19,
        22,
        46,
        8,
        15,
        16,
        19,
        21,
        42,
        21,
        24,
        9,
        11,
        10,
        26,
        27,
        12,
        28,
        29,
        13,
        14,
        13,
        32,
        33,
        30,
        31,
        17,
        18,
        34,
        35,
        17,
        19,
        20,
        36,
        37,
        38,
        39,
        40,
        22,
        23,
        25,
        43,
        25,
        44,
        45
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { -5537, 10, -4 },
              { -671, 10, -4 },
              { 15046, 10, -4 },
              { 33177, 10, -4 },
              { -21803, 10, -4 },
              { 19836, 10, -4 },
              { 4061, 10, -3 },
              { -29956, 10, -4 },
              { -44616, 10, -4 },
              { -5211, 10, -3 },
              { -24854, 10, -4 },
              { -48554, 10, -4 },
              { -33553, 10, -4 },
              { -10602, 10, -4 },
              { -27548, 10, -4 },
              { -8164, 10, -4 },
              { -2569, 10, -4 },
              { -23871, 10, -4 },
              { 11722, 10, -4 },
              { -29624, 10, -4 },
              { 3399, 10, -3 },
              { 40196, 10, -4 },
              { 54093, 10, -4 },
              { 54107, 10, -4 },
              { 61257, 10, -4 },
              { -49621, 10, -4 },
              { -45701, 10, -4 },
              { -62909, 10, -4 },
              { -49544, 10, -4 },
              { -31265, 10, -4 },
              { -31077, 10, -4 },
              { -5411, 10, -3 },
              { -51485, 10, -4 },
              { -23321, 10, -4 },
              { -38332, 10, -4 },
              { -12981, 10, -4 },
              { -27522, 10, -4 },
              { -26792, 10, -4 },
              { -25874, 10, -4 },
              { -40554, 10, -4 },
              { 4014, 10, -4 },
              { 15316, 10, -4 },
              { 5946, 10, -3 },
              { 59222, 10, -4 },
              { 72093, 10, -4 },
              { 39405, 10, -4 }
            },
            y {
              { -28283, 10, -4 },
              { 15853, 10, -4 },
              { -18254, 10, -4 },
              { 17573, 10, -4 },
              { 9084, 10, -4 },
              { -782, 10, -4 },
              { -9805, 10, -4 },
              { -1153, 10, -4 },
              { 1954, 10, -4 },
              { -8671, 10, -4 },
              { -13444, 10, -4 },
              { -22546, 10, -4 },
              { -25005, 10, -4 },
              { -15843, 10, -4 },
              { 22248, 10, -4 },
              { 7212, 10, -4 },
              { -6273, 10, -4 },
              { 32582, 10, -4 },
              { -92, 10, -2 },
              { 46354, 10, -4 },
              { -726, 10, -4 },
              { 8598, 10, -4 },
              { 8605, 10, -4 },
              { -9496, 10, -4 },
              { -583, 10, -4 },
              { 3107, 10, -4 },
              { 1136, 10, -3 },
              { -6995, 10, -4 },
              { -7794, 10, -4 },
              { -27139, 10, -4 },
              { -34039, 10, -4 },
              { -30139, 10, -4 },
              { -23569, 10, -4 },
              { 25579, 10, -4 },
              { 21922, 10, -4 },
              { 33441, 10, -4 },
              { 29256, 10, -4 },
              { 53433, 10, -4 },
              { 5017, 10, -3 },
              { 45998, 10, -4 },
              { -2865, 10, -3 },
              { 6213, 10, -4 },
              { 15706, 10, -4 },
              { -16863, 10, -4 },
              { -762, 10, -4 },
              { 23156, 10, -4 }
            },
            z {
              { -3465, 10, -4 },
              { 12507, 10, -4 },
              { 1439, 10, -3 },
              { -16741, 10, -4 },
              { 5293, 10, -4 },
              { -655, 10, -4 },
              { 6326, 10, -4 },
              { 249, 10, -4 },
              { -2201, 10, -4 },
              { -10223, 10, -4 },
              { -2189, 10, -4 },
              { -5238, 10, -4 },
              { -6696, 10, -4 },
              { -97, 10, -4 },
              { 8122, 10, -4 },
              { 7935, 10, -4 },
              { 4797, 10, -4 },
              { -2458, 10, -4 },
              { 6794, 10, -4 },
              { 522, 10, -4 },
              { -1191, 10, -4 },
              { -9346, 10, -4 },
              { -9819, 10, -4 },
              { 561, 10, -3 },
              { -2228, 10, -4 },
              { 7499, 10, -4 },
              { -7726, 10, -4 },
              { -9401, 10, -4 },
              { -20857, 10, -4 },
              { -17219, 10, -4 },
              { -985, 10, -4 },
              { -10855, 10, -4 },
              { 5288, 10, -4 },
              { 17701, 10, -4 },
              { 9844, 10, -4 },
              { -3363, 10, -4 },
              { -12249, 10, -4 },
              { -7329, 10, -4 },
              { 10071, 10, -4 },
              { 1008, 10, -4 },
              { -1811, 10, -4 },
              { -6515, 10, -4 },
              { -16049, 10, -4 },
              { 11717, 10, -4 },
              { -2439, 10, -4 },
              { -21706, 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 "0342529000000001"
              },
              {
                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 { 571745, 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 { 50773, 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 {
                  "10411042 1 18196368346143366719",
                  "10595046 47 18408886248368289830",
                  "10670039 82 18410578370919858484",
                  "10871710 139 18336270063626678645",
                  "12107183 9 17758952628577507930",
                  "12166972 35 17750234862535877303",
                  "12236239 1 18333446551983837370",
                  "12403260 363 18333449842108069268",
                  "12788726 201 18409721842745623419",
                  "12954195 1 18201726119452996832",
                  "13583140 156 17095530595004544082",
                  "14251751 93 18340205193729348604",
                  "14294032 229 18269281162532757977",
                  "14508225 48 18270669983178243197",
                  "14790565 3 18198634246303114665",
                  "14955137 171 18120945155728689371",
                  "15183329 4 18409455761364516870",
                  "15420108 30 17974847263903012116",
                  "16087824 20 18340202996267932549",
                  "16752209 62 18342450430885850522",
                  "1813 80 13470423205049102936",
                  "18681886 176 18342174510298742570",
                  "20511986 3 18261660572046564428",
                  "21033648 29 14201399425794371300",
                  "21033650 10 18194991602839396588",
                  "21049683 271 18115869780164054317",
                  "21236236 1 18272370854440523809",
                  "21267235 1 18270962470715098039",
                  "21285901 2 17846512442960692023",
                  "21792961 116 18260540135512838679",
                  "22907989 373 18265596720579359781",
                  "23402539 116 18342735243020586119",
                  "23557571 272 17917997152927916240",
                  "23558518 356 18191024496024927523",
                  "23559900 14 18129092493439761096",
                  "25147074 1 18116141186598141746",
                  "266924 1 18261101929386574994",
                  "2748010 2 18055046995701507299",
                  "283562 15 18412825764165799811",
                  "3004659 81 18408601492089604926",
                  "335352 9 18271519884661046223",
                  "350125 39 18412263909202504009",
                  "474 4 17821732754037873146",
                  "6608658 132 18187943771607189556",
                  "7164475 11 18411702067381773678",
                  "7237137 82 18412823577595007165",
                  "7808743 9 18267866082013346665"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 47607, 10, -2 },
                  { 1247, 10, -2 },
                  { 367, 10, -2 },
                  { 108, 10, -2 },
                  { 1365, 10, -2 },
                  { 406, 10, -2 },
                  { -5, 10, -2 },
                  { -147, 10, -2 },
                  { -345, 10, -2 },
                  { -576, 10, -2 },
                  { -17, 10, -2 },
                  { 5, 10, -1 },
                  { 11, 10, -2 },
                  { -185, 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 { 1019511, 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 { 2598, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              38,
              33,
              24,
              25,
              34,
              29,
              39,
              19,
              31,
              22,
              23,
              11,
              28,
              40,
              16,
              13,
              37,
              20,
              32,
              21,
              30,
              14,
              35,
              5,
              26,
              3,
              9,
              6,
              36,
              4,
              18,
              27,
              7,
              15,
              2,
              12,
              8,
              17,
              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 {
          "27",
          "1 -0.53",
          "11 -0.14",
          "13 0.14",
          "14 0.08",
          "15 0.3",
          "16 0.62",
          "17 0.03",
          "19 0.62",
          "2 -0.57",
          "21 0.43",
          "22 0.08",
          "23 -0.15",
          "24 0.16",
          "25 -0.15",
          "3 -0.57",
          "4 -0.53",
          "41 0.45",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.45",
          "5 -0.47",
          "6 -0.55",
          "7 -0.62",
          "8 -0.03",
          "9 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 { 58, 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 {
          "10",
          "1 1 donor",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 donor",
          "1 6 donor",
          "1 7 acceptor",
          "6 5 8 11 14 16 17 rings",
          "6 7 21 22 23 24 25 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 60
    }
  }
}