PC-Compounds ::= {
  {
    id {
      id cid 70635089
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        10,
        13,
        11,
        19,
        14,
        17,
        40,
        17,
        18,
        10,
        12,
        14,
        11,
        18,
        35,
        20,
        41,
        42,
        11,
        27,
        14,
        13,
        17,
        28,
        15,
        16,
        29,
        30,
        31,
        32,
        33,
        34,
        20,
        36,
        37,
        38,
        21,
        39,
        22,
        23,
        24,
        43,
        25,
        44,
        26,
        45,
        26,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 7,
        bottom 11,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 8,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 7,
        top 17,
        bottom 13,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 9,
        top 18,
        bottom 21,
        below 39,
        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
        },
        conformers {
          {
            x {
              { -26315, 10, -4 },
              { -1124, 10, -4 },
              { -12181, 10, -4 },
              { -54114, 10, -4 },
              { -41021, 10, -4 },
              { 16554, 10, -4 },
              { -22803, 10, -4 },
              { 7815, 10, -4 },
              { 33105, 10, -4 },
              { -15729, 10, -4 },
              { -4072, 10, -4 },
              { -36802, 10, -4 },
              { -41586, 10, -4 },
              { -1285, 10, -3 },
              { -46427, 10, -4 },
              { -52353, 10, -4 },
              { -43927, 10, -4 },
              { 17245, 10, -4 },
              { 5845, 10, -4 },
              { 28751, 10, -4 },
              { 39984, 10, -4 },
              { 4011, 10, -3 },
              { 50204, 10, -4 },
              { 50458, 10, -4 },
              { 60552, 10, -4 },
              { 60679, 10, -4 },
              { -1392, 10, -3 },
              { -37358, 10, -4 },
              { -55677, 10, -4 },
              { -39053, 10, -4 },
              { -48648, 10, -4 },
              { -48993, 10, -4 },
              { -61377, 10, -4 },
              { -55274, 10, -4 },
              { 937, 10, -3 },
              { 10477, 10, -4 },
              { -1157, 10, -4 },
              { 13735, 10, -4 },
              { 25125, 10, -4 },
              { -58921, 10, -4 },
              { 40315, 10, -4 },
              { 25333, 10, -4 },
              { 3221, 10, -3 },
              { 50316, 10, -4 },
              { 50555, 10, -4 },
              { 68491, 10, -4 },
              { 6873, 10, -3 }
            },
            y {
              { 1752, 10, -3 },
              { 2057, 10, -4 },
              { -23663, 10, -4 },
              { -19022, 10, -4 },
              { -9745, 10, -4 },
              { 2067, 10, -3 },
              { -3937, 10, -4 },
              { 92, 10, -3 },
              { 22432, 10, -4 },
              { 8732, 10, -4 },
              { 539, 10, -4 },
              { -4852, 10, -4 },
              { 9367, 10, -4 },
              { -11825, 10, -4 },
              { 17714, 10, -4 },
              { 9012, 10, -4 },
              { -11247, 10, -4 },
              { 1114, 10, -3 },
              { -8773, 10, -4 },
              { 9175, 10, -4 },
              { 1256, 10, -4 },
              { -12661, 10, -4 },
              { 7881, 10, -4 },
              { -19953, 10, -4 },
              { 591, 10, -4 },
              { -13327, 10, -4 },
              { 14113, 10, -4 },
              { -11589, 10, -4 },
              { 13576, 10, -4 },
              { 1809, 10, -3 },
              { 28034, 10, -4 },
              { 3576, 10, -4 },
              { 3989, 10, -4 },
              { 19104, 10, -4 },
              { -6565, 10, -4 },
              { -5151, 10, -4 },
              { -16747, 10, -4 },
              { -12654, 10, -4 },
              { 3828, 10, -4 },
              { -23311, 10, -4 },
              { 21402, 10, -4 },
              { 27191, 10, -4 },
              { -17948, 10, -4 },
              { 18692, 10, -4 },
              { -30789, 10, -4 },
              { 5744, 10, -4 },
              { -19003, 10, -4 }
            },
            z {
              { -11264, 10, -4 },
              { -18929, 10, -4 },
              { -454, 10, -3 },
              { 6332, 10, -4 },
              { 22521, 10, -4 },
              { -4683, 10, -4 },
              { 2883, 10, -4 },
              { 3727, 10, -4 },
              { 17362, 10, -4 },
              { 803, 10, -4 },
              { -4906, 10, -4 },
              { -741, 10, -4 },
              { -4388, 10, -4 },
              { -2123, 10, -4 },
              { 7546, 10, -4 },
              { -15248, 10, -4 },
              { 10746, 10, -4 },
              { 306, 10, -3 },
              { -24911, 10, -4 },
              { 12871, 10, -4 },
              { 6507, 10, -4 },
              { 7443, 10, -4 },
              { -289, 10, -4 },
              { 1583, 10, -4 },
              { -6149, 10, -4 },
              { -5214, 10, -4 },
              { 10161, 10, -4 },
              { -9403, 10, -4 },
              { 11725, 10, -4 },
              { 15642, 10, -4 },
              { 4574, 10, -4 },
              { -24155, 10, -4 },
              { -11579, 10, -4 },
              { -18377, 10, -4 },
              { 10439, 10, -4 },
              { -34131, 10, -4 },
              { -27531, 10, -4 },
              { -18403, 10, -4 },
              { 2174, 10, -3 },
              { 13729, 10, -4 },
              { 24501, 10, -4 },
              { 21939, 10, -4 },
              { 12707, 10, -4 },
              { -135, 10, -3 },
              { 2307, 10, -4 },
              { -11477, 10, -4 },
              { -9786, 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 "0435CE5100000001"
              },
              {
                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 { 686466, 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 { 60954, 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 {
                  "11545043 162 18407478868683393457",
                  "12011746 2 18336539430589058412",
                  "12166972 35 17846490469987289017",
                  "12236239 1 17022623074468136372",
                  "12592029 89 17203322287049232654",
                  "12616971 3 16271930449615418049",
                  "12633257 1 17988932192564562802",
                  "12788726 201 17418100875977433784",
                  "128620 24 12612751290111564944",
                  "13583140 156 18412254051909154901",
                  "13675066 3 18336539512177801121",
                  "13914758 101 17346596323377039873",
                  "14341114 176 18410298033587209392",
                  "14420673 8 18263926523382474866",
                  "14573314 32 18259701185947934798",
                  "15183329 4 18340767048951295464",
                  "15788980 27 17632292376101528145",
                  "17349148 13 16988846089863007288",
                  "17844677 252 18409454704005976840",
                  "1813 80 16732699467505077628",
                  "18222031 100 16515960462419669211",
                  "20567600 75 18408322163942284966",
                  "21033648 29 18341878697793166705",
                  "21150785 3 13334736864780468219",
                  "21315759 148 17822018643882093146",
                  "21682296 61 18271529688900543774",
                  "2215653 11 18339632369804258876",
                  "22950370 63 18113620058502779000",
                  "23402539 116 13470689239206901408",
                  "23559900 14 18186798088774733245",
                  "23569943 247 15839883806912459502",
                  "3004659 81 18262799563399236802",
                  "345986 75 17345186706525976354",
                  "4325135 7 10809353234513228424",
                  "465052 167 18202569475638015630",
                  "5104073 3 18409724058400063864",
                  "54039377 194 18268717117964095350",
                  "57724786 102 17346319370610729848",
                  "59755656 215 18263918848301758061",
                  "9981440 41 12535629388223649333"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 49463, 10, -2 },
                  { 1425, 10, -2 },
                  { 213, 10, -2 },
                  { 162, 10, -2 },
                  { 736, 10, -2 },
                  { 11, 10, -2 },
                  { 3, 10, -1 },
                  { 23, 10, -1 },
                  { -133, 10, -2 },
                  { -25, 10, -2 },
                  { -33, 10, -2 },
                  { -77, 10, -2 },
                  { 1, 10, -2 },
                  { 158, 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 { 1037989, 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 { 2823, 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,
              25,
              18,
              9,
              23,
              37,
              10,
              32,
              47,
              28,
              4,
              17,
              36,
              44,
              38,
              42,
              39,
              33,
              35,
              27,
              34,
              31,
              20,
              21,
              13,
              26,
              16,
              15,
              11,
              40,
              6,
              8,
              30,
              29,
              12,
              3,
              43,
              24,
              41,
              46,
              7,
              45,
              5,
              14,
              48,
              22,
              2,
              19
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.45",
          "10 0.44",
          "11 0.54",
          "12 0.36",
          "13 0.23",
          "14 0.58",
          "17 0.66",
          "18 0.57",
          "19 0.28",
          "2 -0.54",
          "20 0.47",
          "21 -0.14",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.57",
          "35 0.37",
          "4 -0.65",
          "40 0.5",
          "41 0.36",
          "42 0.36",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.59",
          "8 -0.65",
          "9 -0.99"
        }
      },
      {
        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 { 68, 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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "3 13 15 16 hydrophobe",
          "3 4 5 17 anion",
          "6 21 22 23 24 25 26 rings",
          "7 1 7 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}