PC-Compounds ::= {
  {
    id {
      id cid 73018988
    },
    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,
        51
      },
      element {
        n,
        n,
        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,
        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,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        30
      },
      aid2 {
        6,
        9,
        32,
        13,
        15,
        40,
        10,
        21,
        13,
        22,
        29,
        30,
        11,
        14,
        31,
        8,
        10,
        15,
        12,
        16,
        12,
        17,
        13,
        19,
        20,
        33,
        34,
        35,
        36,
        37,
        18,
        38,
        18,
        39,
        41,
        23,
        42,
        24,
        43,
        22,
        25,
        44,
        26,
        45,
        26,
        46,
        27,
        28,
        47,
        29,
        48,
        30,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 11,
        bottom 14,
        below 31,
        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,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { -38074, 10, -4 },
              { 3692, 10, -4 },
              { 11919, 10, -4 },
              { 25752, 10, -4 },
              { 45637, 10, -4 },
              { -31373, 10, -4 },
              { -7828, 10, -4 },
              { -19096, 10, -4 },
              { -34044, 10, -4 },
              { 568, 10, -3 },
              { -18707, 10, -4 },
              { -23078, 10, -4 },
              { 12604, 10, -4 },
              { -40971, 10, -4 },
              { -8771, 10, -4 },
              { -26079, 10, -4 },
              { -41027, 10, -4 },
              { -37043, 10, -4 },
              { -7574, 10, -4 },
              { -18167, 10, -4 },
              { 25115, 10, -4 },
              { 31748, 10, -4 },
              { 4101, 10, -4 },
              { -6494, 10, -4 },
              { 32104, 10, -4 },
              { 4639, 10, -4 },
              { 38595, 10, -4 },
              { 32372, 10, -4 },
              { 45158, 10, -4 },
              { 39213, 10, -4 },
              { -2887, 10, -3 },
              { -45738, 10, -4 },
              { -1738, 10, -3 },
              { -44245, 10, -4 },
              { -36212, 10, -4 },
              { -49931, 10, -4 },
              { -1716, 10, -3 },
              { -23113, 10, -4 },
              { -49585, 10, -4 },
              { 5919, 10, -4 },
              { -42473, 10, -4 },
              { -7866, 10, -4 },
              { -26713, 10, -4 },
              { 424, 10, -2 },
              { 12774, 10, -4 },
              { -608, 10, -3 },
              { 13732, 10, -4 },
              { 38584, 10, -4 },
              { 27458, 10, -4 },
              { 50355, 10, -4 },
              { 39721, 10, -4 }
            },
            y {
              { -11691, 10, -4 },
              { 43086, 10, -4 },
              { 11108, 10, -4 },
              { 33068, 10, -4 },
              { -24389, 10, -4 },
              { -1783, 10, -3 },
              { 26601, 10, -4 },
              { 19636, 10, -4 },
              { 653, 10, -4 },
              { 22593, 10, -4 },
              { -24652, 10, -4 },
              { 7427, 10, -4 },
              { 33006, 10, -4 },
              { -27337, 10, -4 },
              { 39294, 10, -4 },
              { 25073, 10, -4 },
              { 6089, 10, -4 },
              { 18298, 10, -4 },
              { -25233, 10, -4 },
              { -30356, 10, -4 },
              { 11019, 10, -4 },
              { 21563, 10, -4 },
              { -31521, 10, -4 },
              { -36643, 10, -4 },
              { -1035, 10, -4 },
              { -37227, 10, -4 },
              { -864, 10, -3 },
              { -5094, 10, -4 },
              { -20127, 10, -4 },
              { -16741, 10, -4 },
              { -10291, 10, -4 },
              { -16532, 10, -4 },
              { 3567, 10, -4 },
              { -35438, 10, -4 },
              { -31929, 10, -4 },
              { -22028, 10, -4 },
              { 4603, 10, -3 },
              { 34554, 10, -4 },
              { 91, 10, -3 },
              { 51935, 10, -4 },
              { 22523, 10, -4 },
              { -20829, 10, -4 },
              { -30251, 10, -4 },
              { 21195, 10, -4 },
              { -31964, 10, -4 },
              { -41117, 10, -4 },
              { -42114, 10, -4 },
              { -5872, 10, -4 },
              { 567, 10, -4 },
              { -26419, 10, -4 },
              { -20338, 10, -4 }
            },
            z {
              { 1034, 10, -4 },
              { 10578, 10, -4 },
              { -1585, 10, -4 },
              { 1098, 10, -3 },
              { -979, 10, -3 },
              { 12078, 10, -4 },
              { 901, 10, -4 },
              { -458, 10, -3 },
              { -4469, 10, -4 },
              { 2073, 10, -4 },
              { 7375, 10, -4 },
              { 866, 10, -4 },
              { 8111, 10, -4 },
              { 19203, 10, -4 },
              { 6231, 10, -4 },
              { -15363, 10, -4 },
              { -15253, 10, -4 },
              { -207, 10, -2 },
              { 15759, 10, -4 },
              { -5343, 10, -4 },
              { 1231, 10, -4 },
              { 7261, 10, -4 },
              { 11425, 10, -4 },
              { -9678, 10, -4 },
              { -2516, 10, -4 },
              { -1293, 10, -4 },
              { 7148, 10, -4 },
              { -15813, 10, -4 },
              { 3032, 10, -4 },
              { -18902, 10, -4 },
              { 19651, 10, -4 },
              { -3519, 10, -4 },
              { 9255, 10, -4 },
              { 1258, 10, -3 },
              { 27938, 10, -4 },
              { 22609, 10, -4 },
              { 7373, 10, -4 },
              { -19789, 10, -4 },
              { -19505, 10, -4 },
              { 14922, 10, -4 },
              { -29104, 10, -4 },
              { 25689, 10, -4 },
              { -12049, 10, -4 },
              { 9345, 10, -4 },
              { 17946, 10, -4 },
              { -19565, 10, -4 },
              { -4668, 10, -4 },
              { 17642, 10, -4 },
              { -23662, 10, -4 },
              { 10182, 10, -4 },
              { -29126, 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 "045A2E6C00000001"
              },
              {
                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 { 970238, 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 { 55956, 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 {
                  "10675989 125 16893972229395359044",
                  "12156800 1 15543964824476673486",
                  "12553582 1 18195807358156153904",
                  "12712778 12 18189600675822075586",
                  "12788726 201 18337689524833130374",
                  "13122387 1 18338237068110762674",
                  "13140716 1 18410862044424102049",
                  "13402501 40 18265335203576805264",
                  "14117953 113 16032678149398762358",
                  "14363568 33 17833581215550038490",
                  "14725015 67 18334848429304016331",
                  "14931854 50 18048311150371039542",
                  "15351339 4 17688294704246769281",
                  "17627616 140 17469038865326407330",
                  "19315092 285 15552157174125723629",
                  "19930381 70 17617373330537331651",
                  "20764821 26 18411699915381722734",
                  "20775438 99 17408194460663040775",
                  "23559900 14 18336816542312272668",
                  "238918 7 17695339674820157792",
                  "3027735 51 17980761537011862953",
                  "3298306 158 18190163604173695951",
                  "35225 105 18335415746964812942",
                  "354706 35 18193821855067942044",
                  "4403749 210 17117167033824992088",
                  "463206 1 17762619491075957440",
                  "6433294 58 18266457796701968032"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59248, 10, -2 },
                  { 813, 10, -2 },
                  { 633, 10, -2 },
                  { 168, 10, -2 },
                  { 322, 10, -2 },
                  { 107, 10, -2 },
                  { -36, 10, -2 },
                  { -309, 10, -2 },
                  { -208, 10, -2 },
                  { -69, 10, -2 },
                  { 178, 10, -2 },
                  { -63, 10, -2 },
                  { -32, 10, -2 },
                  { 309, 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 { 1328939, 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 { 3088, 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,
              156,
              136,
              25,
              78,
              222,
              80,
              9,
              115,
              122,
              234,
              233,
              87,
              133,
              61,
              238,
              49,
              127,
              88,
              153,
              180,
              191,
              220,
              14,
              79,
              100,
              63,
              53,
              169,
              178,
              116,
              124,
              69,
              29,
              146,
              224,
              203,
              23,
              75,
              38,
              208,
              140,
              45,
              13,
              192,
              110,
              102,
              81,
              70,
              21,
              31,
              16,
              207,
              48,
              176,
              139,
              117,
              65,
              37,
              204,
              165,
              51,
              42,
              107,
              33,
              74,
              4,
              64,
              123,
              159,
              161,
              125,
              66,
              57,
              86,
              187,
              20,
              175,
              120,
              59,
              52,
              19,
              141,
              44,
              113,
              28,
              236,
              17,
              155,
              24,
              151,
              62,
              129,
              40,
              22,
              154,
              188,
              206,
              211,
              106,
              232,
              50,
              47,
              186,
              174,
              137,
              90,
              121,
              126,
              114,
              118,
              225,
              8,
              143,
              15,
              158,
              217,
              148,
              71,
              157,
              112,
              43,
              230,
              138,
              183,
              150,
              6,
              76,
              218,
              26,
              128,
              149,
              5,
              162,
              68,
              84,
              172,
              202,
              41,
              228,
              77,
              27,
              209,
              54,
              231,
              132,
              216,
              104,
              152,
              177,
              55,
              95,
              213,
              105,
              83,
              3,
              11,
              10,
              195,
              219,
              164,
              39,
              166,
              32,
              30,
              35,
              194,
              34,
              198,
              73,
              223,
              227,
              167,
              235,
              56,
              237,
              46,
              60,
              212,
              101,
              89,
              201,
              119,
              179,
              210,
              58,
              199,
              94,
              181,
              196,
              67,
              108,
              185,
              171,
              7,
              215,
              98,
              2,
              197,
              85,
              134,
              97,
              36,
              241,
              82,
              109,
              221,
              91,
              144,
              239,
              200,
              168,
              184,
              170,
              130,
              160,
              205,
              72,
              93,
              18,
              96,
              145,
              226,
              163,
              190,
              193,
              103,
              240,
              214,
              99,
              142,
              173,
              131,
              147,
              182,
              12,
              189,
              111,
              229,
              92,
              135
            }
          }
        }
      }
    },
    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 {
          "45",
          "1 -0.87",
          "10 0.26",
          "11 -0.14",
          "12 -0.15",
          "13 0.11",
          "15 -0.3",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 0.03",
          "20 -0.15",
          "21 0.31",
          "22 0.16",
          "23 -0.15",
          "24 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.16",
          "3 -0.57",
          "30 0.16",
          "32 0.4",
          "33 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.27",
          "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 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "6 0.51",
          "7 -0.05",
          "8 0.05",
          "9 0.1"
        }
      },
      {
        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 { 5, 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 {
          "11",
          "1 1 cation",
          "1 1 donor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "3 2 4 13 cation",
          "5 2 7 10 13 15 rings",
          "6 11 19 20 23 24 26 rings",
          "6 3 4 10 13 21 22 rings",
          "6 5 25 27 28 29 30 rings",
          "6 8 9 12 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}