PC-Compounds ::= {
  {
    id {
      id cid 71235359
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        11,
        12,
        9,
        26,
        10,
        27,
        12,
        28,
        13,
        31,
        14,
        8,
        14,
        23,
        9,
        12,
        18,
        10,
        19,
        11,
        20,
        13,
        21,
        22,
        24,
        25,
        15,
        16,
        29,
        30,
        17,
        32,
        33,
        34,
        35,
        36
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 12,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 8,
        bottom 10,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 11,
        bottom 9,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 10,
        bottom 13,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 4,
        bottom 8,
        below 22,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 17784, 10, -4 },
              { 14394, 10, -4 },
              { 21442, 10, -4 },
              { 18347, 10, -4 },
              { 41947, 10, -4 },
              { -2761, 10, -3 },
              { -11236, 10, -4 },
              { -213, 10, -4 },
              { 6181, 10, -4 },
              { 14801, 10, -4 },
              { 24794, 10, -4 },
              { 10097, 10, -4 },
              { 3294, 10, -3 },
              { -2417, 10, -3 },
              { -33795, 10, -4 },
              { -48098, 10, -4 },
              { -57606, 10, -4 },
              { -4254, 10, -4 },
              { -14, 10, -2 },
              { 8264, 10, -4 },
              { 31845, 10, -4 },
              { 4833, 10, -4 },
              { -9251, 10, -4 },
              { 38677, 10, -4 },
              { 26444, 10, -4 },
              { 8651, 10, -4 },
              { 14626, 10, -4 },
              { 21399, 10, -4 },
              { -33439, 10, -4 },
              { -30268, 10, -4 },
              { 47001, 10, -4 },
              { -48455, 10, -4 },
              { -51507, 10, -4 },
              { -57743, 10, -4 },
              { -67787, 10, -4 },
              { -54664, 10, -4 }
            },
            y {
              { -7182, 10, -4 },
              { 22276, 10, -4 },
              { 1298, 10, -4 },
              { 14928, 10, -4 },
              { -19519, 10, -4 },
              { 14877, 10, -4 },
              { -77, 10, -3 },
              { 8563, 10, -4 },
              { 10576, 10, -4 },
              { -1497, 10, -4 },
              { -4759, 10, -4 },
              { 3927, 10, -4 },
              { -173, 10, -2 },
              { 3289, 10, -4 },
              { -845, 10, -3 },
              { -42, 10, -2 },
              { -16057, 10, -4 },
              { 18207, 10, -4 },
              { 12294, 10, -4 },
              { -10162, 10, -4 },
              { 3514, 10, -4 },
              { 617, 10, -4 },
              { -10677, 10, -4 },
              { -16195, 10, -4 },
              { -26081, 10, -4 },
              { 29834, 10, -4 },
              { 3149, 10, -4 },
              { 1323, 10, -3 },
              { -13336, 10, -4 },
              { -15647, 10, -4 },
              { -27551, 10, -4 },
              { 609, 10, -4 },
              { 325, 10, -3 },
              { -20845, 10, -4 },
              { -12783, 10, -4 },
              { -23542, 10, -4 }
            },
            z {
              { 10921, 10, -4 },
              { -8372, 10, -4 },
              { -24739, 10, -4 },
              { 19375, 10, -4 },
              { 6341, 10, -4 },
              { -727, 10, -4 },
              { 4364, 10, -4 },
              { 5149, 10, -4 },
              { -8655, 10, -4 },
              { -12474, 10, -4 },
              { -1318, 10, -4 },
              { 15588, 10, -4 },
              { -4355, 10, -4 },
              { 1448, 10, -4 },
              { 1228, 10, -4 },
              { -1966, 10, -4 },
              { -1808, 10, -4 },
              { 8506, 10, -4 },
              { -16388, 10, -4 },
              { -14094, 10, -4 },
              { 219, 10, -4 },
              { 24619, 10, -4 },
              { 5447, 10, -4 },
              { -13606, 10, -4 },
              { -5143, 10, -4 },
              { -6262, 10, -4 },
              { -31422, 10, -4 },
              { 28449, 10, -4 },
              { 11039, 10, -4 },
              { -6256, 10, -4 },
              { 4218, 10, -4 },
              { -11815, 10, -4 },
              { 5322, 10, -4 },
              { 8035, 10, -4 },
              { -4134, 10, -4 },
              { -9234, 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 "043EF71F00000001"
              },
              {
                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 { 284115, 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 { 66031, 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 {
                  "10498660 4 12107791813380500495",
                  "10610426 29 18265050241577189042",
                  "12251169 10 14764341630978441447",
                  "12644460 14 16701464592438059185",
                  "13675066 3 14692299413350805171",
                  "14178342 30 16629420046843287179",
                  "14252887 29 18270959171852433569",
                  "15210252 30 12179847182209190615",
                  "15342816 4 18188771635196077330",
                  "16945 1 17971220194402484500",
                  "18186145 218 16660639687814111651",
                  "19862831 5 17095244739662227467",
                  "20388580 30 17967255273625687790",
                  "20626108 58 18337111172435759286",
                  "20645477 70 18114462366103893191",
                  "20671657 53 18334017176927544909",
                  "21637258 2 18188480281810436218",
                  "22289505 5 13262942023698753967",
                  "231179 274 10881406430209284983",
                  "23402539 116 17241891978468432098",
                  "23402655 69 14345788341005536227",
                  "23419403 2 12687577553370846792",
                  "23557571 272 18113885083649718653",
                  "23559900 14 18408882971118260943",
                  "23590187 302 16370442259052701023",
                  "25 1 14490771004810656584",
                  "276578 36 12679172800356503622",
                  "3009799 131 16008747992470031906",
                  "3060560 45 16515683351082694170",
                  "31174 14 17346594227190237657",
                  "3286 77 18059855073786318553",
                  "54040823 5 18340777034570917172",
                  "7364860 26 18336828709563978792",
                  "81228 2 16626329233642329224",
                  "9999458 23 17772460429593851088"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 30966, 10, -2 },
                  { 87, 10, -1 },
                  { 181, 10, -2 },
                  { 151, 10, -2 },
                  { 1326, 10, -2 },
                  { 2, 10, -2 },
                  { 3, 10, -1 },
                  { -616, 10, -2 },
                  { 5, 10, -2 },
                  { -94, 10, -2 },
                  { -9, 10, -2 },
                  { -164, 10, -2 },
                  { 35, 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 { 612486, 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 { 1801, 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,
              50,
              69,
              73,
              14,
              98,
              159,
              103,
              42,
              115,
              81,
              24,
              140,
              59,
              7,
              151,
              148,
              16,
              139,
              109,
              153,
              155,
              34,
              58,
              12,
              19,
              106,
              102,
              129,
              66,
              133,
              143,
              21,
              118,
              137,
              71,
              38,
              67,
              43,
              144,
              112,
              120,
              135,
              2,
              60,
              47,
              127,
              84,
              30,
              161,
              107,
              3,
              8,
              13,
              75,
              119,
              28,
              80,
              145,
              10,
              76,
              31,
              116,
              29,
              6,
              54,
              57,
              95,
              5,
              162,
              146,
              99,
              65,
              101,
              52,
              15,
              122,
              78,
              23,
              4,
              9,
              100,
              114,
              111,
              125,
              142,
              136,
              149,
              124,
              74,
              128,
              138,
              63,
              88,
              46,
              160,
              51,
              126,
              94,
              33,
              27,
              152,
              132,
              147,
              141,
              83,
              40,
              55,
              89,
              104,
              37,
              61,
              123,
              108,
              62,
              72,
              68,
              11,
              90,
              150,
              79,
              92,
              35,
              49,
              18,
              156,
              25,
              64,
              77,
              41,
              32,
              91,
              96,
              134,
              44,
              110,
              39,
              17,
              45,
              157,
              121,
              117,
              158,
              70,
              105,
              20,
              82,
              154,
              87,
              53,
              85,
              113,
              56,
              130,
              26,
              86,
              97,
              22,
              93,
              48,
              131,
              36
            }
          }
        }
      }
    },
    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 {
          "20",
          "1 -0.56",
          "10 0.28",
          "11 0.28",
          "12 0.56",
          "13 0.28",
          "14 0.57",
          "15 0.06",
          "2 -0.68",
          "23 0.37",
          "26 0.4",
          "27 0.4",
          "28 0.4",
          "3 -0.68",
          "31 0.4",
          "4 -0.68",
          "5 -0.68",
          "6 -0.57",
          "7 -0.73",
          "8 0.3",
          "9 0.28"
        }
      },
      {
        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 { 62, 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 1 acceptor",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "6 1 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 5,
      atom-chiral-def 2,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}