PC-Compounds ::= {
  {
    id {
      id cid 54707081
    },
    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
      },
      element {
        o,
        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,
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        11,
        15,
        18,
        49,
        17,
        8,
        11,
        15,
        15,
        17,
        35,
        16,
        19,
        37,
        9,
        31,
        32,
        10,
        33,
        34,
        21,
        22,
        12,
        17,
        18,
        14,
        16,
        23,
        19,
        20,
        25,
        24,
        36,
        24,
        38,
        28,
        39,
        29,
        40,
        26,
        41,
        42,
        27,
        43,
        27,
        44,
        45,
        30,
        46,
        30,
        47,
        48
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 11,
        lbottom 17,
        right 18,
        rtop 3,
        rbottom 24,
        parity same,
        type planar
      },
      planar {
        left 20,
        ltop 14,
        lbottom 38,
        right 24,
        rtop 42,
        rbottom 18,
        parity opposite,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 17739, 10, -4 },
              { 35276, 10, -4 },
              { -6802, 10, -4 },
              { -10141, 10, -4 },
              { 26922, 10, -4 },
              { 12704, 10, -4 },
              { -6267, 10, -3 },
              { 403, 10, -2 },
              { 46925, 10, -4 },
              { 60869, 10, -4 },
              { 16336, 10, -4 },
              { 2905, 10, -4 },
              { -58432, 10, -4 },
              { -46149, 10, -4 },
              { 25739, 10, -4 },
              { -68638, 10, -4 },
              { 897, 10, -4 },
              { -7876, 10, -4 },
              { -49082, 10, -4 },
              { -32524, 10, -4 },
              { 62802, 10, -4 },
              { 71826, 10, -4 },
              { -61856, 10, -4 },
              { -21339, 10, -4 },
              { -82151, 10, -4 },
              { -75333, 10, -4 },
              { -85307, 10, -4 },
              { 75692, 10, -4 },
              { 84717, 10, -4 },
              { 8665, 10, -3 },
              { 46498, 10, -4 },
              { 39753, 10, -4 },
              { 40769, 10, -4 },
              { 4729, 10, -3 },
              { 11768, 10, -4 },
              { -4295, 10, -3 },
              { -67614, 10, -4 },
              { -3184, 10, -3 },
              { 54339, 10, -4 },
              { 70443, 10, -4 },
              { -54222, 10, -4 },
              { -23917, 10, -4 },
              { -89923, 10, -4 },
              { -78034, 10, -4 },
              { -95711, 10, -4 },
              { 77197, 10, -4 },
              { 9325, 10, -3 },
              { 96687, 10, -4 },
              { 2315, 10, -4 }
            },
            y {
              { -1281, 10, -3 },
              { 30258, 10, -4 },
              { -16237, 10, -4 },
              { 24976, 10, -4 },
              { 8553, 10, -4 },
              { 27093, 10, -4 },
              { 14757, 10, -4 },
              { 3073, 10, -4 },
              { -1143, 10, -4 },
              { -6574, 10, -4 },
              { -701, 10, -4 },
              { 5363, 10, -4 },
              { -6843, 10, -4 },
              { 341, 10, -4 },
              { 2244, 10, -3 },
              { 2434, 10, -4 },
              { 19867, 10, -4 },
              { -2608, 10, -4 },
              { 13594, 10, -4 },
              { -4967, 10, -4 },
              { -20212, 10, -4 },
              { 2046, 10, -4 },
              { -2039, 10, -3 },
              { 2481, 10, -4 },
              { -1172, 10, -4 },
              { -24144, 10, -4 },
              { -14666, 10, -4 },
              { -25231, 10, -4 },
              { -297, 10, -3 },
              { -16609, 10, -4 },
              { 10611, 10, -4 },
              { -5486, 10, -4 },
              { -8685, 10, -4 },
              { 7361, 10, -4 },
              { 37098, 10, -4 },
              { 22452, 10, -4 },
              { 23406, 10, -4 },
              { -15711, 10, -4 },
              { -27022, 10, -4 },
              { 12694, 10, -4 },
              { -27921, 10, -4 },
              { 12683, 10, -4 },
              { 6199, 10, -4 },
              { -34579, 10, -4 },
              { -17802, 10, -4 },
              { -35849, 10, -4 },
              { 3743, 10, -4 },
              { -20515, 10, -4 },
              { -18898, 10, -4 }
            },
            z {
              { -6329, 10, -4 },
              { -1833, 10, -4 },
              { -4822, 10, -4 },
              { 1128, 10, -4 },
              { -4454, 10, -4 },
              { -473, 10, -4 },
              { 4242, 10, -4 },
              { -6458, 10, -4 },
              { 6635, 10, -4 },
              { 4691, 10, -4 },
              { -4682, 10, -4 },
              { -2688, 10, -4 },
              { 615, 10, -4 },
              { 788, 10, -4 },
              { -2259, 10, -4 },
              { 2805, 10, -4 },
              { -505, 10, -4 },
              { -2856, 10, -4 },
              { 3038, 10, -4 },
              { -1045, 10, -4 },
              { 2496, 10, -4 },
              { 5093, 10, -4 },
              { -1201, 10, -4 },
              { -984, 10, -4 },
              { 3272, 10, -4 },
              { -759, 10, -4 },
              { 1444, 10, -4 },
              { 7, 10, -2 },
              { 3298, 10, -4 },
              { 1103, 10, -4 },
              { -11471, 10, -4 },
              { -133, 10, -2 },
              { 11713, 10, -4 },
              { 13572, 10, -4 },
              { 1061, 10, -4 },
              { 3942, 10, -4 },
              { 5942, 10, -4 },
              { -2556, 10, -4 },
              { 2142, 10, -4 },
              { 6776, 10, -4 },
              { -2931, 10, -4 },
              { 553, 10, -4 },
              { 4986, 10, -4 },
              { -2153, 10, -4 },
              { 1749, 10, -4 },
              { -1015, 10, -4 },
              { 3606, 10, -4 },
              { -296, 10, -4 },
              { -6602, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342C38900000001"
              },
              {
                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 { 876138, 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 { 55914, 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 17632857542231642014",
                  "10050765 1 18123189275386708966",
                  "10076449 9 17603586314097424500",
                  "10299344 5 18261112971726224546",
                  "10411042 1 18409448060229873948",
                  "10625338 86 15123505887647798850",
                  "106641 1 18201716267737036312",
                  "11135609 99 18411983602166559111",
                  "11386260 185 16443349827054958262",
                  "11456790 92 18201733868586888713",
                  "11672396 167 18340763858435011055",
                  "11719270 70 18202567284572055999",
                  "12013929 27 17972307693783065071",
                  "12592606 108 18409166614610636850",
                  "12645989 146 18333733546262289125",
                  "13248334 5 18192151723256701172",
                  "13383668 362 18127116692883650280",
                  "13673619 4 17603864498950117844",
                  "13685833 64 18407758123742123960",
                  "13885169 127 18408322155673979905",
                  "14150022 121 17346039969871225313",
                  "14251764 18 18409168835108482148",
                  "15131766 46 16412637246741585480",
                  "15198563 99 15574988425639020302",
                  "15247644 1 16370723717245449178",
                  "15840311 113 18334297609213912948",
                  "15849732 13 18272086093603101502",
                  "16120349 18 17749111140890013004",
                  "1754911 235 8574712399074781538",
                  "19301679 30 18199469862471151878",
                  "19841028 212 17968653792988888474",
                  "21130935 74 18341612650254119379",
                  "21150785 3 12396299253002282266",
                  "21267235 1 18409730647481190780",
                  "21315763 28 18411138056671695857",
                  "21792934 111 18342450448034415481",
                  "232437 2 18408885119288172474",
                  "23522609 53 18118999985577379045",
                  "23569917 315 18341338850617153487",
                  "23576562 1 8645900266741343851",
                  "25025965 108 18057877130285542767",
                  "306946 40 14045749171817939667",
                  "335352 9 18409450301853967518",
                  "3383291 50 18334293180016330842",
                  "4073 2 17898011476093374099",
                  "4340502 62 14908185252599041156",
                  "45377200 153 15358272593035862681",
                  "54039377 194 18408042901290352662",
                  "59682541 35 17988918977398300362",
                  "6691757 9 16056872555518570943",
                  "67123 10 18410293619009720802",
                  "99344 41 18342740693893559063",
                  "9962374 69 18337103566412389070"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57897, 10, -2 },
                  { 2925, 10, -2 },
                  { 272, 10, -2 },
                  { 7, 10, -1 },
                  { 37, 10, -2 },
                  { 77, 10, -2 },
                  { 1, 10, -2 },
                  { -1946, 10, -2 },
                  { 464, 10, -2 },
                  { 109, 10, -2 },
                  { -8, 10, -2 },
                  { 2, 10, -1 },
                  { -2, 10, -2 },
                  { -61, 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 { 1275336, 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 { 3079, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              29,
              25,
              9,
              23,
              7,
              28,
              5,
              22,
              16,
              6,
              31,
              13,
              11,
              17,
              2,
              4,
              26,
              30,
              21,
              32,
              24,
              15,
              18,
              8,
              20,
              36,
              14,
              12,
              3,
              34,
              10,
              19,
              35,
              33,
              27
            }
          }
        }
      }
    },
    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 {
          "44",
          "1 -0.57",
          "10 -0.14",
          "11 0.62",
          "12 0.03",
          "14 -0.05",
          "15 0.69",
          "16 -0.15",
          "17 0.62",
          "18 0.08",
          "19 -0.3",
          "2 -0.57",
          "20 -0.1",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.53",
          "30 -0.15",
          "35 0.37",
          "36 0.15",
          "37 0.27",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.45",
          "5 -0.42",
          "6 -0.49",
          "7 0.03",
          "8 0.3",
          "9 0.14"
        }
      },
      {
        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 { 54, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "5 7 13 14 16 19 rings",
          "6 10 21 22 28 29 30 rings",
          "6 13 16 23 25 26 27 rings",
          "6 5 6 11 12 15 17 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 41
    }
  }
}