PC-Compounds ::= {
  {
    id {
      id cid 71444487
    },
    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 {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        24,
        24,
        24,
        26,
        26,
        26,
        27,
        28,
        28
      },
      aid2 {
        5,
        6,
        7,
        8,
        16,
        19,
        17,
        35,
        18,
        36,
        20,
        47,
        48,
        16,
        21,
        22,
        21,
        23,
        21,
        24,
        37,
        22,
        27,
        25,
        27,
        25,
        45,
        46,
        28,
        49,
        50,
        17,
        29,
        18,
        30,
        19,
        31,
        20,
        32,
        33,
        34,
        23,
        25,
        26,
        38,
        39,
        28,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 2,
        top 9,
        bottom 17,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 16,
        bottom 18,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 4,
        top 17,
        bottom 19,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 2,
        top 18,
        bottom 20,
        below 32,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { -48826, 10, -4 },
              { -10029, 10, -4 },
              { 16193, 10, -4 },
              { -1963, 10, -4 },
              { -36736, 10, -4 },
              { -54093, 10, -4 },
              { -60596, 10, -4 },
              { -45145, 10, -4 },
              { 862, 10, -3 },
              { 22541, 10, -4 },
              { 3117, 10, -3 },
              { -12148, 10, -4 },
              { -8697, 10, -4 },
              { 12756, 10, -4 },
              { 60204, 10, -4 },
              { 3598, 10, -4 },
              { 3593, 10, -4 },
              { -7081, 10, -4 },
              { -17373, 10, -4 },
              { -27753, 10, -4 },
              { 21469, 10, -4 },
              { 1018, 10, -4 },
              { 9835, 10, -4 },
              { 45219, 10, -4 },
              { 4538, 10, -4 },
              { 53079, 10, -4 },
              { -16109, 10, -4 },
              { 52715, 10, -4 },
              { 9773, 10, -4 },
              { 588, 10, -4 },
              { -10937, 10, -4 },
              { -22394, 10, -4 },
              { -23108, 10, -4 },
              { -33396, 10, -4 },
              { 15031, 10, -4 },
              { -9233, 10, -4 },
              { 29168, 10, -4 },
              { 46125, 10, -4 },
              { 49447, 10, -4 },
              { 49029, 10, -4 },
              { 63473, 10, -4 },
              { -26661, 10, -4 },
              { 5701, 10, -3 },
              { 42434, 10, -4 },
              { 22637, 10, -4 },
              { 867, 10, -3 },
              { -60927, 10, -4 },
              { -68855, 10, -4 },
              { 69923, 10, -4 },
              { 60336, 10, -4 }
            },
            y {
              { -708, 10, -4 },
              { -12593, 10, -4 },
              { -26085, 10, -4 },
              { -41075, 10, -4 },
              { -888, 10, -3 },
              { 8885, 10, -4 },
              { -11712, 10, -4 },
              { 639, 10, -3 },
              { 1734, 10, -4 },
              { 19128, 10, -4 },
              { -2541, 10, -4 },
              { 12749, 10, -4 },
              { 36575, 10, -4 },
              { 46975, 10, -4 },
              { -15147, 10, -4 },
              { -12395, 10, -4 },
              { -2042, 10, -3 },
              { -30825, 10, -4 },
              { -22855, 10, -4 },
              { -16074, 10, -4 },
              { 6212, 10, -4 },
              { 12509, 10, -4 },
              { 23192, 10, -4 },
              { 956, 10, -4 },
              { 3559, 10, -3 },
              { -321, 10, -4 },
              { 2526, 10, -3 },
              { -14522, 10, -4 },
              { -16904, 10, -4 },
              { -14082, 10, -4 },
              { -35589, 10, -4 },
              { -28907, 10, -4 },
              { -9112, 10, -4 },
              { -23541, 10, -4 },
              { -31847, 10, -4 },
              { -47289, 10, -4 },
              { -12441, 10, -4 },
              { 1113, 10, -3 },
              { -5785, 10, -4 },
              { 6699, 10, -4 },
              { 2655, 10, -4 },
              { 26438, 10, -4 },
              { -21584, 10, -4 },
              { -17644, 10, -4 },
              { 46267, 10, -4 },
              { 55872, 10, -4 },
              { 15627, 10, -4 },
              { -9258, 10, -4 },
              { -12581, 10, -4 },
              { -2476, 10, -3 }
            },
            z {
              { 2817, 10, -4 },
              { -11817, 10, -4 },
              { 8878, 10, -4 },
              { -5368, 10, -4 },
              { -4199, 10, -4 },
              { -9088, 10, -4 },
              { 4207, 10, -4 },
              { 15517, 10, -4 },
              { -5279, 10, -4 },
              { -453, 10, -3 },
              { -10411, 10, -4 },
              { 835, 10, -4 },
              { 4836, 10, -4 },
              { 2779, 10, -4 },
              { 18807, 10, -4 },
              { -7087, 10, -4 },
              { 5883, 10, -4 },
              { 3138, 10, -4 },
              { -4775, 10, -4 },
              { 4063, 10, -4 },
              { -6851, 10, -4 },
              { -1722, 10, -4 },
              { -1314, 10, -4 },
              { -12406, 10, -4 },
              { 2119, 10, -4 },
              { 625, 10, -4 },
              { 4037, 10, -4 },
              { 6305, 10, -4 },
              { -1492, 10, -3 },
              { 14315, 10, -4 },
              { 12197, 10, -4 },
              { -12408, 10, -4 },
              { 11101, 10, -4 },
              { 9746, 10, -4 },
              { 16623, 10, -4 },
              { -7131, 10, -4 },
              { -11498, 10, -4 },
              { -16388, 10, -4 },
              { -19944, 10, -4 },
              { 8029, 10, -4 },
              { -1245, 10, -4 },
              { 6245, 10, -4 },
              { -884, 10, -4 },
              { 8331, 10, -4 },
              { 758, 10, -4 },
              { 5298, 10, -4 },
              { -7077, 10, -4 },
              { 8894, 10, -4 },
              { 17118, 10, -4 },
              { 22189, 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 "0442280700000001"
              },
              {
                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 { 234215, 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 { 96605, 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 {
                  "10006869 2 18195233426055784907",
                  "10906281 52 18198929048288473076",
                  "1100329 8 18338801224754665833",
                  "11578080 2 16341728650126452426",
                  "11646440 116 18201169822989557875",
                  "12788726 201 18337124414531784020",
                  "12839892 36 18193837042314951520",
                  "13004483 165 18408877443769722664",
                  "13140716 1 18267026252465579883",
                  "14022347 108 18268168559849172246",
                  "14394314 77 18410857620692625032",
                  "14466204 15 18411421691747846683",
                  "14790565 3 18338813272238950581",
                  "14955137 171 18408322202550050626",
                  "15042514 8 18267022765590737852",
                  "15420108 30 17554072960315178793",
                  "16728300 4 17896866669461725394",
                  "19591789 44 18339652135143736004",
                  "20028762 73 18202569496865276943",
                  "20642791 105 18189889825636675876",
                  "20642791 35 18196944481683069980",
                  "23366157 5 17758115178547735332",
                  "23558518 356 17543349818493469119",
                  "23559900 14 18127416868005873532",
                  "238 59 18049123845021720597",
                  "24893992 56 18409168832106114899",
                  "3084891 72 18412269440698336086",
                  "3178227 256 18336844069041730321",
                  "335352 9 18411423946542445543",
                  "345986 75 17969200280094715642",
                  "3680242 22 18335708225810934538",
                  "58260988 647 14779818288248006168",
                  "7226269 152 18410293618645574758",
                  "9896288 288 17909545061380506216"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50412, 10, -2 },
                  { 104, 10, -1 },
                  { 484, 10, -2 },
                  { 108, 10, -2 },
                  { 5, 10, -2 },
                  { 293, 10, -2 },
                  { 15, 10, -2 },
                  { -384, 10, -2 },
                  { 227, 10, -2 },
                  { 26, 10, -2 },
                  { 71, 10, -2 },
                  { 64, 10, -2 },
                  { -31, 10, -2 },
                  { -103, 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 { 1047891, 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 { 289, 10, 0 }
              }
            }
          }
        },
        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,
              16,
              38,
              21,
              26,
              25,
              23,
              30,
              17,
              40,
              13,
              9,
              19,
              15,
              27,
              33,
              35,
              39,
              14,
              10,
              31,
              24,
              37,
              8,
              18,
              12,
              28,
              29,
              4,
              7,
              34,
              36,
              2,
              22,
              3,
              6,
              5,
              20,
              32,
              11
            }
          }
        }
      }
    },
    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 {
          "37",
          "1 1.51",
          "10 -0.57",
          "11 -0.85",
          "12 -0.57",
          "13 -0.62",
          "14 -0.9",
          "15 -0.99",
          "16 0.54",
          "17 0.28",
          "18 0.28",
          "19 0.28",
          "2 -0.56",
          "20 0.28",
          "21 0.27",
          "22 0.11",
          "23 0.23",
          "24 0.37",
          "25 0.41",
          "27 0.47",
          "28 0.27",
          "3 -0.68",
          "35 0.4",
          "36 0.4",
          "37 0.4",
          "4 -0.68",
          "42 0.15",
          "45 0.4",
          "46 0.4",
          "47 0.5",
          "48 0.5",
          "49 0.36",
          "5 -0.55",
          "50 0.36",
          "6 -0.77",
          "7 -0.77",
          "8 -0.7",
          "9 0.05"
        }
      },
      {
        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 {
          "19",
          "1 11 donor",
          "1 14 cation",
          "1 14 donor",
          "1 15 cation",
          "1 15 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 12 13 27 cation",
          "4 1 6 7 8 anion",
          "4 9 10 11 21 cation",
          "5 2 16 17 18 19 rings",
          "5 9 10 21 22 23 rings",
          "6 12 13 22 23 25 27 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}