PC-Compounds ::= {
  {
    id {
      id cid 70680659
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        1,
        1,
        2,
        2,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        25,
        26,
        27
      },
      aid2 {
        3,
        4,
        6,
        19,
        22,
        27,
        17,
        15,
        16,
        17,
        22,
        45,
        22,
        26,
        10,
        11,
        17,
        28,
        11,
        29,
        30,
        31,
        32,
        13,
        14,
        18,
        33,
        15,
        34,
        35,
        16,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        20,
        21,
        24,
        46,
        25,
        47,
        24,
        25,
        26,
        48,
        49,
        27,
        50
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 37037, 10, -4 },
              { -36373, 10, -4 },
              { 4221, 10, -3 },
              { 36161, 10, -4 },
              { -50845, 10, -4 },
              { 45496, 10, -4 },
              { -51886, 10, -4 },
              { -28432, 10, -4 },
              { -71794, 10, -4 },
              { -77241, 10, -4 },
              { -76519, 10, -4 },
              { 53724, 10, -4 },
              { 56342, 10, -4 },
              { 52688, 10, -4 },
              { 45817, 10, -4 },
              { 42217, 10, -4 },
              { -57071, 10, -4 },
              { 64659, 10, -4 },
              { 20997, 10, -4 },
              { 17577, 10, -4 },
              { 11741, 10, -4 },
              { -38989, 10, -4 },
              { -4354, 10, -4 },
              { 4902, 10, -4 },
              { -935, 10, -4 },
              { -174, 10, -2 },
              { -19729, 10, -4 },
              { -77974, 10, -4 },
              { -70478, 10, -4 },
              { -87015, 10, -4 },
              { -85812, 10, -4 },
              { -69219, 10, -4 },
              { 44166, 10, -4 },
              { 66282, 10, -4 },
              { 56357, 10, -4 },
              { 50096, 10, -4 },
              { 62431, 10, -4 },
              { 48404, 10, -4 },
              { 36078, 10, -4 },
              { 32309, 10, -4 },
              { 42265, 10, -4 },
              { 7448, 10, -3 },
              { 65206, 10, -4 },
              { 62634, 10, -4 },
              { -58483, 10, -4 },
              { 24612, 10, -4 },
              { 14201, 10, -4 },
              { 2553, 10, -4 },
              { -7959, 10, -4 },
              { -12866, 10, -4 }
            },
            y {
              { 19056, 10, -4 },
              { -10027, 10, -4 },
              { 27467, 10, -4 },
              { 23864, 10, -4 },
              { 7287, 10, -4 },
              { 4147, 10, -4 },
              { -3271, 10, -4 },
              { 2051, 10, -4 },
              { -337, 10, -4 },
              { -14161, 10, -4 },
              { -7444, 10, -4 },
              { -23779, 10, -4 },
              { -1395, 10, -3 },
              { -16167, 10, -4 },
              { -291, 10, -3 },
              { -5095, 10, -4 },
              { 1683, 10, -4 },
              { -34412, 10, -4 },
              { 13513, 10, -4 },
              { 13046, 10, -4 },
              { 9606, 10, -4 },
              { -298, 10, -3 },
              { 4761, 10, -4 },
              { 867, 10, -3 },
              { 5231, 10, -4 },
              { 253, 10, -4 },
              { -61, 10, -2 },
              { 7822, 10, -4 },
              { -22434, 10, -4 },
              { -15375, 10, -4 },
              { -4158, 10, -4 },
              { -11162, 10, -4 },
              { -28855, 10, -4 },
              { -9441, 10, -4 },
              { -1929, 10, -3 },
              { -23088, 10, -4 },
              { -11777, 10, -4 },
              { 4098, 10, -4 },
              { -7392, 10, -4 },
              { -9518, 10, -4 },
              { 316, 10, -4 },
              { -29929, 10, -4 },
              { -40002, 10, -4 },
              { -41563, 10, -4 },
              { -7646, 10, -4 },
              { 16066, 10, -4 },
              { 9852, 10, -4 },
              { 861, 10, -3 },
              { 2184, 10, -4 },
              { -8769, 10, -4 }
            },
            z {
              { 4601, 10, -4 },
              { -25199, 10, -4 },
              { -597, 10, -3 },
              { 18217, 10, -4 },
              { 1592, 10, -3 },
              { 4513, 10, -4 },
              { -5174, 10, -4 },
              { -3767, 10, -4 },
              { 8802, 10, -4 },
              { 7637, 10, -4 },
              { 21021, 10, -4 },
              { 3228, 10, -4 },
              { -826, 10, -3 },
              { 16509, 10, -4 },
              { -8628, 10, -4 },
              { 15759, 10, -4 },
              { 7005, 10, -4 },
              { 3889, 10, -4 },
              { -252, 10, -4 },
              { -13768, 10, -4 },
              { 9424, 10, -4 },
              { -9772, 10, -4 },
              { -793, 10, -3 },
              { -17606, 10, -4 },
              { 5585, 10, -4 },
              { -11883, 10, -4 },
              { -239, 10, -2 },
              { 5211, 10, -4 },
              { 586, 10, -3 },
              { 3125, 10, -4 },
              { 25515, 10, -4 },
              { 28108, 10, -4 },
              { 1364, 10, -4 },
              { -708, 10, -3 },
              { -17836, 10, -4 },
              { 24607, 10, -4 },
              { 19029, 10, -4 },
              { -16629, 10, -4 },
              { -1084, 10, -3 },
              { 14302, 10, -4 },
              { 25272, 10, -4 },
              { 5739, 10, -4 },
              { -5511, 10, -4 },
              { 11932, 10, -4 },
              { -1156, 10, -3 },
              { -21475, 10, -4 },
              { 20002, 10, -4 },
              { -28218, 10, -4 },
              { 13306, 10, -4 },
              { -31817, 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 "0436805300000001"
              },
              {
                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 { 450849, 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 { 3554, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 17702955854727053625",
                  "10316853 100 17603305959780644002",
                  "10319926 262 16845572045499543311",
                  "10533779 1 8933841467658343510",
                  "10554248 39 17704065205571790685",
                  "10692045 39 17917999343330089231",
                  "10883706 89 18057052307152216659",
                  "11408170 132 12757418489355687687",
                  "11443803 9 15410605957999682903",
                  "11505856 67 11307210012928154704",
                  "11638347 137 18335427885686986395",
                  "12107183 9 17632576037158375423",
                  "12422481 6 17632296735414284268",
                  "12616971 3 18202273714940546213",
                  "12661589 4 16515675637858988248",
                  "12778500 126 15985100782959442574",
                  "13533116 47 18410855477624782824",
                  "13673619 4 17603586300679681476",
                  "13782708 43 17458624545239542531",
                  "14251764 30 17748827414838371959",
                  "14347424 109 18131627889785895176",
                  "14528608 73 12396298123863636166",
                  "14556957 393 11241963755685483439",
                  "14767858 380 12973607733329354511",
                  "15082195 135 11963394050494195630",
                  "15131766 46 18051973920600463509",
                  "15183329 4 17346880074522893581",
                  "15238133 3 16415760846741269553",
                  "15301273 46 17748824121131154015",
                  "15352257 5 17894353284917928755",
                  "15475509 35 18334293145951542906",
                  "1577012 14 17632013147941430565",
                  "17134984 74 17240765031054189714",
                  "173720 79 17489874834406109521",
                  "20554085 129 14979956939639279999",
                  "20715895 44 13326850041571993922",
                  "21196832 93 11675464962610674825",
                  "21344244 181 17531253846194806426",
                  "21365058 113 17458352913890122972",
                  "21421861 104 18060696191797510372",
                  "21424621 283 13829865595384790195",
                  "21792934 111 16629975322154218457",
                  "21859007 373 17844815776687664757",
                  "22033318 11 18128560222601987273",
                  "220451 1 18272368732215256332",
                  "2303208 19 17603298254772221023",
                  "23081809 10 17774716567313494541",
                  "23569943 247 18265041453911669243",
                  "2838139 119 14979958043588033353",
                  "312425 54 17560786750113122070",
                  "34797466 226 16443350900918198356",
                  "3680242 22 17561365105897534409",
                  "404807 78 16226346862371217298",
                  "4072396 5 16128658548198002028",
                  "44249763 50 12823286906364598201",
                  "46194498 28 16877664565669768414",
                  "465052 167 18335701616220483766",
                  "5104073 3 17632005468228597495",
                  "513202 73 18337105666651812829",
                  "5283384 27 10663805383029415034",
                  "5385378 56 16414935066992235407",
                  "54076057 127 18261116326565285200",
                  "5470011 282 8142087542663286681",
                  "563151 248 18343302591822852375",
                  "58260988 647 18260835843493885906",
                  "6058803 2 17271989150225185021",
                  "6700243 42 15792567431580301022",
                  "70634741 139 9367045776309951597",
                  "86090 222 17748827388895047946",
                  "9980921 177 16056329327385501031"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5308, 10, -1 },
                  { 2067, 10, -2 },
                  { 241, 10, -2 },
                  { 218, 10, -2 },
                  { 2512, 10, -2 },
                  { 75, 10, -2 },
                  { -56, 10, -2 },
                  { 1364, 10, -2 },
                  { 977, 10, -2 },
                  { -631, 10, -2 },
                  { 47, 10, -2 },
                  { 208, 10, -2 },
                  { 11, 10, -2 },
                  { 39, 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 { 1103535, 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 { 3039, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              30,
              101,
              51,
              98,
              15,
              61,
              83,
              76,
              35,
              105,
              62,
              20,
              68,
              37,
              57,
              88,
              94,
              43,
              34,
              95,
              69,
              24,
              79,
              53,
              11,
              31,
              50,
              27,
              55,
              106,
              74,
              29,
              91,
              2,
              87,
              26,
              3,
              93,
              21,
              107,
              8,
              71,
              41,
              89,
              45,
              84,
              16,
              65,
              56,
              18,
              90,
              66,
              77,
              17,
              100,
              52,
              42,
              38,
              54,
              58,
              104,
              12,
              108,
              102,
              22,
              44,
              86,
              36,
              97,
              48,
              92,
              80,
              25,
              85,
              103,
              39,
              46,
              7,
              49,
              13,
              23,
              9,
              78,
              81,
              82,
              96,
              40,
              72,
              33,
              28,
              32,
              63,
              64,
              19,
              5,
              67,
              10,
              59,
              75,
              14,
              47,
              60,
              4,
              99,
              6,
              73,
              70
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 1.45",
          "10 -0.2",
          "11 -0.2",
          "15 0.36",
          "16 0.36",
          "17 0.63",
          "19 -0.01",
          "2 -0.08",
          "20 -0.15",
          "21 -0.15",
          "22 0.44",
          "23 0.05",
          "24 -0.15",
          "25 -0.15",
          "26 0.17",
          "27 -0.11",
          "28 0.1",
          "29 0.1",
          "3 -0.65",
          "30 0.1",
          "31 0.1",
          "32 0.1",
          "4 -0.65",
          "45 0.37",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "6 -0.85",
          "7 -0.49",
          "8 -0.57",
          "9 -0.1"
        }
      },
      {
        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 { 78, 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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "5 2 8 22 26 27 rings",
          "6 19 20 21 23 24 25 rings",
          "6 6 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 5
    }
  }
}