PC-Compounds ::= {
  {
    id {
      id cid 71020546
    },
    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,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        8,
        9,
        11,
        18,
        16,
        17,
        18,
        23,
        39,
        23,
        12,
        13,
        11,
        24,
        25,
        14,
        15,
        16,
        26,
        27,
        14,
        28,
        15,
        29,
        30,
        31,
        17,
        21,
        19,
        20,
        32,
        22,
        23,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 19,
        ltop 18,
        lbottom 32,
        right 20,
        rtop 22,
        rbottom 23,
        parity same,
        type planar
      }
    },
    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 {
              { 2001, 10, -4 },
              { -25981, 10, -4 },
              { 64869, 10, -4 },
              { 69254, 10, -4 },
              { -42944, 10, -4 },
              { -76184, 10, -4 },
              { -66499, 10, -4 },
              { 15699, 10, -4 },
              { -4578, 10, -4 },
              { 4359, 10, -3 },
              { -17867, 10, -4 },
              { 2291, 10, -3 },
              { 22433, 10, -4 },
              { 36855, 10, -4 },
              { 36379, 10, -4 },
              { 58129, 10, -4 },
              { 66227, 10, -4 },
              { -3829, 10, -3 },
              { -45007, 10, -4 },
              { -58329, 10, -4 },
              { 7006, 10, -3 },
              { -65597, 10, -4 },
              { -67129, 10, -4 },
              { 1245, 10, -4 },
              { -627, 10, -3 },
              { -22993, 10, -4 },
              { -16225, 10, -4 },
              { 17712, 10, -4 },
              { 17201, 10, -4 },
              { 42135, 10, -4 },
              { 4143, 10, -3 },
              { -38517, 10, -4 },
              { 61106, 10, -4 },
              { 7549, 10, -3 },
              { 76539, 10, -4 },
              { -71805, 10, -4 },
              { -58594, 10, -4 },
              { -72019, 10, -4 },
              { -82019, 10, -4 }
            },
            y {
              { 175, 10, -3 },
              { 3481, 10, -4 },
              { 11309, 10, -4 },
              { -6793, 10, -4 },
              { 6988, 10, -4 },
              { -5527, 10, -4 },
              { 12154, 10, -4 },
              { 1932, 10, -4 },
              { 14356, 10, -4 },
              { 2298, 10, -4 },
              { 13229, 10, -4 },
              { -8191, 10, -4 },
              { 12238, 10, -4 },
              { -8008, 10, -4 },
              { 12421, 10, -4 },
              { 248, 10, -3 },
              { -8339, 10, -4 },
              { 1418, 10, -4 },
              { -9046, 10, -4 },
              { -9926, 10, -4 },
              { -20073, 10, -4 },
              { -2028, 10, -3 },
              { 129, 10, -4 },
              { 22196, 10, -4 },
              { 17051, 10, -4 },
              { 22912, 10, -4 },
              { 9954, 10, -4 },
              { -16239, 10, -4 },
              { 20151, 10, -4 },
              { -16045, 10, -4 },
              { 20506, 10, -4 },
              { -1615, 10, -3 },
              { -24876, 10, -4 },
              { -27344, 10, -4 },
              { -16754, 10, -4 },
              { -2659, 10, -3 },
              { -26802, 10, -4 },
              { -15491, 10, -4 },
              { 1163, 10, -4 }
            },
            z {
              { -1448, 10, -4 },
              { -1264, 10, -4 },
              { -7793, 10, -4 },
              { 16106, 10, -4 },
              { 1398, 10, -3 },
              { 9373, 10, -4 },
              { -1063, 10, -4 },
              { -1671, 10, -4 },
              { -1842, 10, -4 },
              { -2124, 10, -4 },
              { 5377, 10, -4 },
              { 4662, 10, -4 },
              { -8229, 10, -4 },
              { 4436, 10, -4 },
              { -8454, 10, -4 },
              { -2371, 10, -4 },
              { 4377, 10, -4 },
              { 4178, 10, -4 },
              { -3933, 10, -4 },
              { -5578, 10, -4 },
              { -4108, 10, -4 },
              { -13671, 10, -4 },
              { 1061, 10, -4 },
              { 3155, 10, -4 },
              { -1233, 10, -3 },
              { 5324, 10, -4 },
              { 15709, 10, -4 },
              { 9788, 10, -4 },
              { -13514, 10, -4 },
              { 9484, 10, -4 },
              { -13674, 10, -4 },
              { -8986, 10, -4 },
              { -8124, 10, -4 },
              { 1992, 10, -4 },
              { -12257, 10, -4 },
              { -7233, 10, -4 },
              { -18994, 10, -4 },
              { -21134, 10, -4 },
              { 13549, 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 "043BB00200000002"
              },
              {
                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 { 643186, 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 { 45737, 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 {
                  "10 15 15841546384378111962",
                  "10299344 5 18412265047352564655",
                  "106641 1 17346310536126167296",
                  "11135926 11 18340481189151131807",
                  "11315181 36 17917715721301922393",
                  "11524674 6 16343983624374715663",
                  "11719270 70 18341895173693960774",
                  "12091667 2 18333733525103898529",
                  "12166972 35 18260268564124272364",
                  "12236239 1 18411982476753024820",
                  "12516196 113 18272652354913160345",
                  "13533116 47 18260824878632146714",
                  "13668630 136 18113620092551495451",
                  "13862211 1 18186799150459427682",
                  "13885169 127 18337671923687899229",
                  "14251764 18 18412544331510910550",
                  "15183329 4 15936402330374593497",
                  "15419008 47 15719387356608015405",
                  "15716309 27 18272652346175110367",
                  "17093844 174 16056882430128249539",
                  "20028762 73 18412262822866103670",
                  "20165401 70 18270115709265202854",
                  "21150785 3 13479136787132794414",
                  "21267235 1 18335143068544964300",
                  "21315763 28 18333452062785496373",
                  "22224240 67 15410892959544495669",
                  "23035841 295 18413670218891540783",
                  "23081809 10 18335149682610451532",
                  "23522609 53 18125471736814567920",
                  "23559900 14 17677336146403565673",
                  "29717793 49 18187369822463425548",
                  "3004659 81 18113615694357096425",
                  "397830 11 15912467151490358659",
                  "4325135 7 18409450280015134004",
                  "5283156 175 18412265017034469129",
                  "559249 180 18343300388714905143",
                  "5969126 39 18040428872182463429",
                  "59755656 215 16443061677825792738",
                  "59755656 520 17240480338477009315"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 43224, 10, -2 },
                  { 2444, 10, -2 },
                  { 163, 10, -2 },
                  { 104, 10, -2 },
                  { 1018, 10, -2 },
                  { 38, 10, -2 },
                  { 1, 10, -1 },
                  { 92, 10, -1 },
                  { 84, 10, -2 },
                  { -3, 10, -2 },
                  { -38, 10, -2 },
                  { 1, 10, -2 },
                  { 9, 10, -2 },
                  { -182, 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 { 894279, 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 { 2455, 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 {
              2,
              50,
              9,
              33,
              115,
              59,
              65,
              34,
              47,
              45,
              71,
              12,
              15,
              72,
              68,
              77,
              38,
              109,
              51,
              27,
              70,
              55,
              52,
              74,
              56,
              110,
              81,
              22,
              25,
              32,
              76,
              16,
              44,
              103,
              4,
              11,
              30,
              31,
              14,
              6,
              67,
              20,
              8,
              49,
              23,
              99,
              108,
              24,
              105,
              42,
              75,
              86,
              98,
              73,
              7,
              36,
              57,
              63,
              114,
              94,
              80,
              111,
              3,
              10,
              18,
              90,
              26,
              85,
              37,
              116,
              87,
              112,
              40,
              82,
              83,
              113,
              91,
              29,
              13,
              17,
              96,
              61,
              64,
              101,
              78,
              5,
              66,
              92,
              102,
              104,
              69,
              28,
              106,
              97,
              58,
              35,
              43,
              62,
              21,
              79,
              100,
              84,
              41,
              39,
              60,
              54,
              95,
              1,
              46,
              117,
              48,
              93,
              53,
              88,
              19,
              89,
              107
            }
          }
        }
      }
    },
    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 {
          "29",
          "1 -0.36",
          "10 0.09",
          "11 0.28",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.48",
          "17 0.51",
          "18 0.71",
          "19 -0.14",
          "2 -0.43",
          "20 -0.12",
          "21 0.06",
          "22 0.14",
          "23 0.71",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "39 0.5",
          "4 -0.57",
          "5 -0.57",
          "6 -0.65",
          "7 -0.57",
          "8 0.08",
          "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 { 9, 10, 0 }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 6 7 23 anion",
          "6 8 10 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}