PC-Compounds ::= {
  {
    id {
      id cid 56466132
    },
    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,
        52,
        53,
        54,
        55
      },
      element {
        cl,
        s,
        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,
        h,
        h,
        h,
        h,
        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,
        2,
        2,
        2,
        2,
        3,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        27,
        4,
        5,
        25,
        29,
        19,
        9,
        10,
        11,
        12,
        13,
        16,
        14,
        19,
        44,
        12,
        30,
        31,
        13,
        32,
        33,
        14,
        34,
        35,
        36,
        37,
        38,
        39,
        15,
        40,
        17,
        18,
        41,
        42,
        43,
        21,
        45,
        22,
        46,
        20,
        24,
        26,
        23,
        47,
        23,
        48,
        49,
        25,
        50,
        27,
        28,
        51,
        28,
        52,
        53,
        54,
        55
      },
      order {
        single,
        double,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 8,
        top 11,
        bottom 15,
        below 40,
        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,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { -5811, 10, -3 },
              { -43031, 10, -4 },
              { 2026, 10, -4 },
              { -33343, 10, -4 },
              { -4971, 10, -3 },
              { 2684, 10, -3 },
              { 3806, 10, -3 },
              { 5761, 10, -4 },
              { 35168, 10, -4 },
              { 30703, 10, -4 },
              { 27773, 10, -4 },
              { 34202, 10, -4 },
              { 29748, 10, -4 },
              { 19569, 10, -4 },
              { 20487, 10, -4 },
              { 37106, 10, -4 },
              { 30565, 10, -4 },
              { 1125, 10, -3 },
              { -1912, 10, -4 },
              { -15827, 10, -4 },
              { 31408, 10, -4 },
              { 12094, 10, -4 },
              { 22172, 10, -4 },
              { -22317, 10, -4 },
              { -35378, 10, -4 },
              { -224, 10, -2 },
              { -41949, 10, -4 },
              { -3546, 10, -3 },
              { -55496, 10, -4 },
              { 4567, 10, -3 },
              { 3189, 10, -3 },
              { 23987, 10, -4 },
              { 40904, 10, -4 },
              { 23682, 10, -4 },
              { 3822, 10, -3 },
              { 40906, 10, -4 },
              { 23992, 10, -4 },
              { 19254, 10, -4 },
              { 33156, 10, -4 },
              { 23573, 10, -4 },
              { 43672, 10, -4 },
              { 40425, 10, -4 },
              { 26888, 10, -4 },
              { 1973, 10, -4 },
              { 37837, 10, -4 },
              { 339, 10, -3 },
              { 3926, 10, -3 },
              { 4927, 10, -4 },
              { 22834, 10, -4 },
              { -17432, 10, -4 },
              { -17497, 10, -4 },
              { -40434, 10, -4 },
              { -6013, 10, -3 },
              { -63115, 10, -4 },
              { -50716, 10, -4 }
            },
            y {
              { -15197, 10, -4 },
              { -2396, 10, -4 },
              { 8929, 10, -4 },
              { 2898, 10, -4 },
              { -15022, 10, -4 },
              { -12962, 10, -4 },
              { -39522, 10, -4 },
              { 5034, 10, -4 },
              { -16825, 10, -4 },
              { -20578, 10, -4 },
              { 1411, 10, -4 },
              { -31897, 10, -4 },
              { -35651, 10, -4 },
              { 9353, 10, -4 },
              { 2428, 10, -3 },
              { -53893, 10, -4 },
              { 31753, 10, -4 },
              { 30544, 10, -4 },
              { 5206, 10, -4 },
              { 202, 10, -4 },
              { 45489, 10, -4 },
              { 4428, 10, -3 },
              { 51753, 10, -4 },
              { 1021, 10, -4 },
              { -3691, 10, -4 },
              { -5327, 10, -4 },
              { -9221, 10, -4 },
              { -10039, 10, -4 },
              { 10069, 10, -4 },
              { -14061, 10, -4 },
              { -1177, 10, -3 },
              { -1813, 10, -3 },
              { -17996, 10, -4 },
              { 3646, 10, -4 },
              { 4799, 10, -4 },
              { -34398, 10, -4 },
              { -34449, 10, -4 },
              { -3845, 10, -3 },
              { -40923, 10, -4 },
              { 7607, 10, -4 },
              { -56805, 10, -4 },
              { -59542, 10, -4 },
              { -57013, 10, -4 },
              { 1487, 10, -4 },
              { 26989, 10, -4 },
              { 24969, 10, -4 },
              { 51307, 10, -4 },
              { 49154, 10, -4 },
              { 62447, 10, -4 },
              { 5685, 10, -4 },
              { -6096, 10, -4 },
              { -14329, 10, -4 },
              { 11904, 10, -4 },
              { 6744, 10, -4 },
              { 1923, 10, -3 }
            },
            z {
              { 9046, 10, -4 },
              { -16538, 10, -4 },
              { 25273, 10, -4 },
              { -26007, 10, -4 },
              { -19248, 10, -4 },
              { -5261, 10, -4 },
              { -3138, 10, -4 },
              { 2723, 10, -4 },
              { 6193, 10, -4 },
              { -17202, 10, -4 },
              { -7745, 10, -4 },
              { 8798, 10, -4 },
              { -14604, 10, -4 },
              { 2548, 10, -4 },
              { 86, 10, -4 },
              { -651, 10, -4 },
              { 6179, 10, -4 },
              { -8281, 10, -4 },
              { 14251, 10, -4 },
              { 12826, 10, -4 },
              { 3907, 10, -4 },
              { -10557, 10, -4 },
              { -4461, 10, -4 },
              { 507, 10, -4 },
              { -823, 10, -4 },
              { 23818, 10, -4 },
              { 10168, 10, -4 },
              { 2249, 10, -3 },
              { -14298, 10, -4 },
              { 4527, 10, -4 },
              { 15334, 10, -4 },
              { -25522, 10, -4 },
              { -20355, 10, -4 },
              { -17703, 10, -4 },
              { -793, 10, -3 },
              { 17111, 10, -4 },
              { 11951, 10, -4 },
              { -12954, 10, -4 },
              { -23598, 10, -4 },
              { 12607, 10, -4 },
              { 7623, 10, -4 },
              { -9433, 10, -4 },
              { 1795, 10, -4 },
              { -5991, 10, -4 },
              { 127, 10, -2 },
              { -13297, 10, -4 },
              { 8646, 10, -4 },
              { -17102, 10, -4 },
              { -6239, 10, -4 },
              { -7981, 10, -4 },
              { 33487, 10, -4 },
              { 31152, 10, -4 },
              { -24023, 10, -4 },
              { -7275, 10, -4 },
              { -10767, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035D9AD400000001"
              },
              {
                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 { 684878, 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 { 45691, 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 {
                  "10319688 77 18196091032620025218",
                  "10764073 3 16881555758542791056",
                  "11135609 149 18337944606544437735",
                  "11377469 6 17772219472953021178",
                  "11582403 64 17537134210304889256",
                  "11720765 8 18339067182052050700",
                  "11991303 11 17542237100332024668",
                  "12160290 23 17261054125272446240",
                  "12342043 65 17605870042698463027",
                  "12788726 201 17469318132720972314",
                  "13690498 29 17550410453171971190",
                  "13911987 19 17755907226587503212",
                  "14114206 34 17758716293601842734",
                  "14659021 117 17759514479061226202",
                  "16993438 75 17260182199535356286",
                  "17138139 8 16839365486875510703",
                  "1813 80 18199485267685418566",
                  "18915476 22 18264489653444661689",
                  "19319366 153 17985274220489659867",
                  "23559900 14 18335421304573171177",
                  "24941158 1 18336267937153429533",
                  "312425 83 18337654404879893525",
                  "376196 1 17826502559443036353",
                  "4093350 32 18264764545154171765",
                  "504843 32 17546451532585435116",
                  "5080951 261 17334762094774804250",
                  "5081480 168 18334868186243352661",
                  "5223283 242 18263924342029322333",
                  "59025328 239 18126821872630920542",
                  "59755656 520 17622745514628583748",
                  "613672 6 18264205812268525754",
                  "6677587 24 17182716464161027701",
                  "7399639 24 17683537490957731531"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56997, 10, -2 },
                  { 1093, 10, -2 },
                  { 688, 10, -2 },
                  { 217, 10, -2 },
                  { 1512, 10, -2 },
                  { 124, 10, -2 },
                  { -7, 10, -2 },
                  { -609, 10, -2 },
                  { 248, 10, -2 },
                  { -1572, 10, -2 },
                  { 15, 10, -1 },
                  { 257, 10, -2 },
                  { -46, 10, -2 },
                  { 156, 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 { 1179146, 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 { 3282, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              156,
              91,
              135,
              72,
              102,
              97,
              94,
              153,
              136,
              169,
              38,
              82,
              55,
              59,
              150,
              159,
              164,
              20,
              152,
              100,
              155,
              8,
              141,
              104,
              163,
              138,
              117,
              51,
              126,
              132,
              107,
              110,
              7,
              116,
              129,
              79,
              85,
              160,
              157,
              89,
              3,
              124,
              106,
              151,
              105,
              130,
              142,
              112,
              119,
              154,
              118,
              108,
              121,
              144,
              140,
              9,
              86,
              40,
              49,
              168,
              71,
              84,
              70,
              96,
              88,
              6,
              109,
              131,
              48,
              14,
              137,
              147,
              172,
              77,
              50,
              95,
              115,
              149,
              66,
              23,
              90,
              166,
              139,
              162,
              171,
              146,
              145,
              53,
              143,
              60,
              42,
              78,
              30,
              37,
              173,
              4,
              47,
              33,
              58,
              123,
              26,
              167,
              5,
              57,
              103,
              43,
              128,
              113,
              101,
              148,
              13,
              24,
              120,
              63,
              92,
              170,
              122,
              81,
              161,
              127,
              45,
              10,
              80,
              54,
              74,
              75,
              35,
              87,
              65,
              34,
              98,
              158,
              15,
              21,
              39,
              17,
              165,
              28,
              62,
              18,
              19,
              114,
              133,
              46,
              22,
              76,
              99,
              134,
              29,
              44,
              36,
              73,
              31,
              2,
              16,
              83,
              125,
              69,
              64,
              68,
              52,
              41,
              93,
              56,
              111,
              61,
              25,
              67,
              12,
              27,
              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 {
          "38",
          "1 -0.18",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "13 0.27",
          "14 0.44",
          "15 -0.14",
          "16 0.27",
          "17 -0.15",
          "18 -0.15",
          "19 0.54",
          "2 1.2",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.01",
          "26 -0.15",
          "27 0.18",
          "28 -0.15",
          "29 0.11",
          "3 -0.57",
          "4 -0.65",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.65",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 -0.81",
          "7 -0.81",
          "8 -0.73",
          "9 0.27"
        }
      },
      {
        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 { 82, 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 8 donor",
          "6 15 17 18 21 22 23 rings",
          "6 20 24 25 26 27 28 rings",
          "6 6 7 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 2
    }
  }
}