PC-Compounds ::= {
  {
    id {
      id cid 72674922
    },
    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,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      element {
        f,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        38,
        39
      },
      aid2 {
        33,
        20,
        57,
        21,
        23,
        27,
        38,
        10,
        15,
        21,
        16,
        17,
        23,
        14,
        19,
        51,
        10,
        11,
        12,
        13,
        40,
        41,
        14,
        18,
        16,
        42,
        43,
        17,
        44,
        45,
        15,
        20,
        46,
        47,
        48,
        49,
        50,
        19,
        22,
        24,
        52,
        53,
        26,
        25,
        54,
        28,
        27,
        55,
        27,
        56,
        29,
        30,
        31,
        32,
        33,
        58,
        34,
        59,
        35,
        60,
        36,
        61,
        37,
        37,
        62,
        39,
        63,
        39,
        64,
        65,
        66,
        67,
        68,
        69
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 6,
        top 14,
        bottom 20,
        below 46,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 73299, 10, -4 },
              { 40095, 10, -4 },
              { 208, 10, -2 },
              { -42152, 10, -4 },
              { -7429, 10, -4 },
              { 19264, 10, -4 },
              { -28006, 10, -4 },
              { 18917, 10, -4 },
              { -4436, 10, -4 },
              { 5196, 10, -4 },
              { 2268, 10, -4 },
              { -1784, 10, -3 },
              { -7072, 10, -4 },
              { 15726, 10, -4 },
              { 25642, 10, -4 },
              { -25911, 10, -4 },
              { -15729, 10, -4 },
              { -2723, 10, -4 },
              { 7884, 10, -4 },
              { 30207, 10, -4 },
              { 25757, 10, -4 },
              { -1513, 10, -3 },
              { -40395, 10, -4 },
              { 6619, 10, -4 },
              { -16539, 10, -4 },
              { 39692, 10, -4 },
              { -5818, 10, -4 },
              { -52504, 10, -4 },
              { 50077, 10, -4 },
              { 4256, 10, -3 },
              { -5838, 10, -3 },
              { -58141, 10, -4 },
              { 6333, 10, -3 },
              { 55814, 10, -4 },
              { -69894, 10, -4 },
              { -69656, 10, -4 },
              { 662, 10, -2 },
              { 3937, 10, -4 },
              { -75532, 10, -4 },
              { 5051, 10, -4 },
              { 1981, 10, -4 },
              { -24154, 10, -4 },
              { -15995, 10, -4 },
              { 2384, 10, -4 },
              { -1223, 10, -3 },
              { 34296, 10, -4 },
              { -35369, 10, -4 },
              { -20687, 10, -4 },
              { -18032, 10, -4 },
              { -10479, 10, -4 },
              { 28102, 10, -4 },
              { 34726, 10, -4 },
              { 21963, 10, -4 },
              { -23641, 10, -4 },
              { 15373, 10, -4 },
              { -26146, 10, -4 },
              { 42906, 10, -4 },
              { 4796, 10, -3 },
              { 3454, 10, -3 },
              { -54068, 10, -4 },
              { -53633, 10, -4 },
              { 58049, 10, -4 },
              { -74469, 10, -4 },
              { -74042, 10, -4 },
              { 7652, 10, -3 },
              { 853, 10, -4 },
              { 12076, 10, -4 },
              { 7172, 10, -4 },
              { -84496, 10, -4 }
            },
            y {
              { -24856, 10, -4 },
              { 11958, 10, -4 },
              { -33482, 10, -4 },
              { -21846, 10, -4 },
              { 64547, 10, -4 },
              { -11681, 10, -4 },
              { -18487, 10, -4 },
              { 25363, 10, -4 },
              { -3082, 10, -4 },
              { -13285, 10, -4 },
              { 10604, 10, -4 },
              { -2932, 10, -4 },
              { -7422, 10, -4 },
              { 12109, 10, -4 },
              { 1379, 10, -4 },
              { -15792, 10, -4 },
              { -19972, 10, -4 },
              { 23653, 10, -4 },
              { 32641, 10, -4 },
              { 191, 10, -3 },
              { -22471, 10, -4 },
              { 28813, 10, -4 },
              { -19626, 10, -4 },
              { 46404, 10, -4 },
              { 4255, 10, -3 },
              { -20655, 10, -4 },
              { 51212, 10, -4 },
              { -17888, 10, -4 },
              { -23676, 10, -4 },
              { -1592, 10, -3 },
              { -28914, 10, -4 },
              { -5218, 10, -4 },
              { -21961, 10, -4 },
              { -14206, 10, -4 },
              { -27271, 10, -4 },
              { -3573, 10, -4 },
              { -17226, 10, -4 },
              { 72899, 10, -4 },
              { -146, 10, -2 },
              { -11742, 10, -4 },
              { -23607, 10, -4 },
              { 5354, 10, -4 },
              { -1184, 10, -4 },
              { -8981, 10, -4 },
              { 704, 10, -4 },
              { 2876, 10, -4 },
              { -1486, 10, -3 },
              { -24416, 10, -4 },
              { -21785, 10, -4 },
              { -28847, 10, -4 },
              { 29243, 10, -4 },
              { -759, 10, -3 },
              { 4138, 10, -4 },
              { 22296, 10, -4 },
              { 52599, 10, -4 },
              { 46407, 10, -4 },
              { 12088, 10, -4 },
              { -27385, 10, -4 },
              { -13529, 10, -4 },
              { -3883, 10, -3 },
              { 3441, 10, -4 },
              { -10516, 10, -4 },
              { -35856, 10, -4 },
              { 6293, 10, -4 },
              { -1589, 10, -3 },
              { 83167, 10, -4 },
              { 7045, 10, -3 },
              { 72752, 10, -4 },
              { -1332, 10, -3 }
            },
            z {
              { 8891, 10, -4 },
              { 24903, 10, -4 },
              { -2531, 10, -4 },
              { -23446, 10, -4 },
              { -7265, 10, -4 },
              { 5931, 10, -4 },
              { -5131, 10, -4 },
              { 5203, 10, -4 },
              { 3026, 10, -4 },
              { 10091, 10, -4 },
              { 3113, 10, -4 },
              { 10918, 10, -4 },
              { -11686, 10, -4 },
              { 5973, 10, -4 },
              { 9082, 10, -4 },
              { 9136, 10, -4 },
              { -12905, 10, -4 },
              { -174, 10, -4 },
              { 1422, 10, -4 },
              { 2366, 10, -3 },
              { -191, 10, -4 },
              { -4538, 10, -4 },
              { -11475, 10, -4 },
              { -826, 10, -4 },
              { -6836, 10, -4 },
              { -4386, 10, -4 },
              { -4955, 10, -4 },
              { -3358, 10, -4 },
              { 4423, 10, -4 },
              { -1719, 10, -3 },
              { 2841, 10, -4 },
              { -186, 10, -3 },
              { 429, 10, -4 },
              { -21183, 10, -4 },
              { 10541, 10, -4 },
              { 5841, 10, -4 },
              { -12374, 10, -4 },
              { -5157, 10, -4 },
              { 12042, 10, -4 },
              { 20962, 10, -4 },
              { 847, 10, -3 },
              { 7573, 10, -4 },
              { 21593, 10, -4 },
              { -17028, 10, -4 },
              { -16981, 10, -4 },
              { 2547, 10, -4 },
              { 14514, 10, -4 },
              { 13417, 10, -4 },
              { -23455, 10, -4 },
              { -9223, 10, -4 },
              { 6865, 10, -4 },
              { 26695, 10, -4 },
              { 30524, 10, -4 },
              { -6259, 10, -4 },
              { 686, 10, -4 },
              { -10162, 10, -4 },
              { 3421, 10, -3 },
              { 14417, 10, -4 },
              { -24127, 10, -4 },
              { 174, 10, -3 },
              { -664, 10, -3 },
              { -3115, 10, -3 },
              { 15371, 10, -4 },
              { 7012, 10, -4 },
              { -15479, 10, -4 },
              { -7389, 10, -4 },
              { -12066, 10, -4 },
              { 5307, 10, -4 },
              { 18039, 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 "0454EE6A00000001"
              },
              {
                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 { 118648, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 66151, 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 {
                  "10010297 198 17548705531306922967",
                  "10411042 1 18409167709848247043",
                  "10483366 6 18121234314212657852",
                  "10815517 723 18200322000888332073",
                  "11297750 10 18271799087251839392",
                  "11331351 85 18202282528678142009",
                  "11386260 185 18339628041426868837",
                  "11421498 54 18188491263973441610",
                  "11991303 11 17682955496892947253",
                  "12422481 6 17846777412768220383",
                  "12539747 167 17681814233814369640",
                  "12788726 201 18189611640346217251",
                  "13008946 267 18054229001510687233",
                  "13590594 115 18410015416729596073",
                  "13617811 41 18336551642120694740",
                  "13690498 29 18271247114981735950",
                  "13785724 45 18411987987554696485",
                  "14068700 675 18261119547500315060",
                  "14294032 229 18051707546537977640",
                  "14675019 173 18410298017140699453",
                  "14849402 71 18265905837886179935",
                  "14918310 93 17703247182037092996",
                  "14955137 171 18337112358300303023",
                  "15021287 119 18341899615080437451",
                  "15081414 286 18266168607937600469",
                  "15198563 99 18267309741988045397",
                  "15439362 3 17979642551912916924",
                  "15444296 121 18339655477530626075",
                  "15664445 248 18195530522229744468",
                  "15840311 113 17704070733700816571",
                  "16087824 20 18193838138323727477",
                  "18365409 1 17974859358462651885",
                  "19301676 85 16253083342784700774",
                  "19302320 297 18268730342342044873",
                  "2260408 40 17986948733764667489",
                  "23559900 14 18265616666249408587",
                  "24180151 214 17313115137564358826",
                  "24180151 248 18342463655966140412",
                  "24771293 8 17985814055451190954",
                  "24771750 20 17466797403530782460",
                  "3103668 31 18263081007889495477",
                  "3552219 110 18041009405531060230",
                  "4144715 1 18189904291808936211",
                  "4394409 98 17394188941984278380",
                  "4516262 110 17761487398602111293",
                  "58260988 393 18338234856915184278",
                  "6058803 2 17698436969169334543",
                  "6679774 75 16461064780761554627",
                  "6700243 42 17913237298619633798"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 75691, 10, -2 },
                  { 1579, 10, -2 },
                  { 773, 10, -2 },
                  { 163, 10, -2 },
                  { 956, 10, -2 },
                  { 2147, 10, -2 },
                  { -7, 10, -2 },
                  { -239, 10, -1 },
                  { -88, 10, -2 },
                  { -75, 10, -2 },
                  { 224, 10, -2 },
                  { -113, 10, -2 },
                  { -67, 10, -2 },
                  { 123, 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 { 1673627, 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 { 4071, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              161,
              104,
              78,
              95,
              152,
              75,
              61,
              99,
              84,
              123,
              155,
              67,
              122,
              76,
              2,
              57,
              87,
              135,
              50,
              129,
              149,
              65,
              83,
              93,
              140,
              139,
              131,
              51,
              31,
              113,
              128,
              115,
              81,
              148,
              110,
              121,
              157,
              74,
              109,
              28,
              6,
              153,
              158,
              22,
              27,
              73,
              150,
              88,
              79,
              85,
              66,
              56,
              108,
              41,
              5,
              86,
              92,
              116,
              15,
              46,
              35,
              49,
              118,
              18,
              21,
              4,
              159,
              68,
              34,
              100,
              124,
              106,
              29,
              23,
              97,
              55,
              126,
              24,
              33,
              103,
              136,
              47,
              20,
              37,
              42,
              14,
              25,
              40,
              43,
              105,
              119,
              38,
              7,
              70,
              72,
              77,
              13,
              143,
              10,
              89,
              63,
              32,
              154,
              54,
              133,
              138,
              151,
              142,
              60,
              12,
              102,
              64,
              117,
              44,
              80,
              147,
              82,
              145,
              69,
              17,
              130,
              96,
              125,
              137,
              141,
              36,
              26,
              94,
              127,
              112,
              45,
              144,
              71,
              107,
              134,
              91,
              156,
              114,
              62,
              9,
              11,
              101,
              8,
              39,
              160,
              3,
              146,
              53,
              16,
              48,
              132,
              111,
              90,
              30,
              58,
              19,
              98,
              59,
              120,
              52
            }
          }
        }
      }
    },
    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 {
          "50",
          "1 -0.19",
          "10 0.3",
          "11 -0.18",
          "14 -0.33",
          "15 0.48",
          "16 0.3",
          "17 0.3",
          "19 -0.15",
          "2 -0.68",
          "20 0.28",
          "21 0.54",
          "22 -0.15",
          "23 0.54",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 0.08",
          "28 0.09",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.19",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 0.28",
          "39 -0.15",
          "4 -0.57",
          "5 -0.36",
          "51 0.27",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.4",
          "58 0.15",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "69 0.15",
          "7 -0.66",
          "8 0.03",
          "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 { 76, 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 {
          "13",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 cation",
          "1 8 donor",
          "5 8 11 14 18 19 rings",
          "6 18 19 22 24 25 27 rings",
          "6 26 29 30 33 34 37 rings",
          "6 28 31 32 35 36 39 rings",
          "6 6 9 10 11 14 15 rings",
          "6 7 9 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      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
    }
  }
}