PC-Compounds ::= {
  {
    id {
      id cid 68884765
    },
    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,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      element {
        o,
        o,
        o,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        34,
        34,
        34,
        35,
        35,
        35
      },
      aid2 {
        18,
        29,
        34,
        31,
        35,
        11,
        17,
        48,
        16,
        18,
        49,
        17,
        19,
        17,
        20,
        18,
        23,
        50,
        19,
        27,
        28,
        12,
        13,
        16,
        36,
        14,
        15,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        21,
        21,
        22,
        24,
        25,
        51,
        29,
        30,
        26,
        52,
        26,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        32,
        31,
        61,
        33,
        33,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { -4232, 10, -3 },
              { -5636, 10, -3 },
              { -84907, 10, -4 },
              { 29794, 10, -4 },
              { -25763, 10, -4 },
              { 42809, 10, -4 },
              { 49305, 10, -4 },
              { -45097, 10, -4 },
              { 56197, 10, -4 },
              { -7092, 10, -4 },
              { 1997, 10, -3 },
              { 947, 10, -4 },
              { 2245, 10, -4 },
              { 10856, 10, -4 },
              { 12042, 10, -4 },
              { -16536, 10, -4 },
              { 41127, 10, -4 },
              { -38297, 10, -4 },
              { 53979, 10, -4 },
              { 60367, 10, -4 },
              { 63226, 10, -4 },
              { 69392, 10, -4 },
              { -57907, 10, -4 },
              { 74824, 10, -4 },
              { 80948, 10, -4 },
              { 83669, 10, -4 },
              { 63619, 10, -4 },
              { 50987, 10, -4 },
              { -63291, 10, -4 },
              { -6517, 10, -3 },
              { -77816, 10, -4 },
              { -75938, 10, -4 },
              { -832, 10, -2 },
              { -47801, 10, -4 },
              { -78806, 10, -4 },
              { -13105, 10, -4 },
              { 25162, 10, -4 },
              { -5727, 10, -4 },
              { 6403, 10, -4 },
              { 7774, 10, -4 },
              { -3675, 10, -4 },
              { 5126, 10, -4 },
              { 16644, 10, -4 },
              { 18848, 10, -4 },
              { 6366, 10, -4 },
              { -10973, 10, -4 },
              { -22143, 10, -4 },
              { 28282, 10, -4 },
              { -23121, 10, -4 },
              { -40352, 10, -4 },
              { 67493, 10, -4 },
              { 77233, 10, -4 },
              { 87802, 10, -4 },
              { 92641, 10, -4 },
              { 72482, 10, -4 },
              { 5732, 10, -3 },
              { 6707, 10, -3 },
              { 40294, 10, -4 },
              { 56166, 10, -4 },
              { 52137, 10, -4 },
              { -61128, 10, -4 },
              { -802, 10, -2 },
              { -93047, 10, -4 },
              { -42676, 10, -4 },
              { -53657, 10, -4 },
              { -40281, 10, -4 },
              { -85848, 10, -4 },
              { -77213, 10, -4 },
              { -69654, 10, -4 }
            },
            y {
              { -18603, 10, -4 },
              { 28731, 10, -4 },
              { -8203, 10, -4 },
              { -1671, 10, -3 },
              { -8297, 10, -4 },
              { -946, 10, -4 },
              { -986, 10, -3 },
              { 3382, 10, -4 },
              { 15038, 10, -4 },
              { -18451, 10, -4 },
              { -168, 10, -2 },
              { -5396, 10, -4 },
              { -30609, 10, -4 },
              { -4548, 10, -4 },
              { -29882, 10, -4 },
              { -19238, 10, -4 },
              { -8808, 10, -4 },
              { -8715, 10, -4 },
              { 6567, 10, -4 },
              { -2219, 10, -4 },
              { 6417, 10, -4 },
              { -2644, 10, -4 },
              { 6879, 10, -4 },
              { 14359, 10, -4 },
              { 5223, 10, -4 },
              { 13736, 10, -4 },
              { 10216, 10, -4 },
              { 28527, 10, -4 },
              { 1949, 10, -3 },
              { -2427, 10, -4 },
              { 877, 10, -4 },
              { 22795, 10, -4 },
              { 13488, 10, -4 },
              { 37534, 10, -4 },
              { -20905, 10, -4 },
              { -1851, 10, -3 },
              { -16528, 10, -4 },
              { 3283, 10, -4 },
              { -4567, 10, -4 },
              { -31365, 10, -4 },
              { -398, 10, -2 },
              { -368, 10, -3 },
              { 4713, 10, -4 },
              { -38474, 10, -4 },
              { -3082, 10, -3 },
              { -18825, 10, -4 },
              { -28651, 10, -4 },
              { -2237, 10, -3 },
              { 214, 10, -4 },
              { 1059, 10, -3 },
              { -9224, 10, -4 },
              { 21087, 10, -4 },
              { 4674, 10, -4 },
              { 1985, 10, -3 },
              { 4572, 10, -4 },
              { 3639, 10, -4 },
              { 18433, 10, -4 },
              { 28532, 10, -4 },
              { 34721, 10, -4 },
              { 33323, 10, -4 },
              { -12164, 10, -4 },
              { 32597, 10, -4 },
              { 16118, 10, -4 },
              { 44005, 10, -4 },
              { 43802, 10, -4 },
              { 31913, 10, -4 },
              { -26838, 10, -4 },
              { -26344, 10, -4 },
              { -20006, 10, -4 }
            },
            z {
              { 191, 10, -3 },
              { 1458, 10, -3 },
              { -14765, 10, -4 },
              { 656, 10, -4 },
              { 14353, 10, -4 },
              { -10249, 10, -4 },
              { 11176, 10, -4 },
              { 9656, 10, -4 },
              { -2116, 10, -3 },
              { 2386, 10, -4 },
              { -10003, 10, -4 },
              { 2683, 10, -4 },
              { 2047, 10, -4 },
              { -8938, 10, -4 },
              { -9672, 10, -4 },
              { 14369, 10, -4 },
              { 505, 10, -4 },
              { 7995, 10, -4 },
              { -10016, 10, -4 },
              { 11087, 10, -4 },
              { 388, 10, -4 },
              { 21686, 10, -4 },
              { 4785, 10, -4 },
              { 403, 10, -4 },
              { 21776, 10, -4 },
              { 11124, 10, -4 },
              { -32594, 10, -4 },
              { -21191, 10, -4 },
              { 7344, 10, -4 },
              { -2644, 10, -4 },
              { -7515, 10, -4 },
              { 2473, 10, -4 },
              { -4955, 10, -4 },
              { 7328, 10, -4 },
              { -17009, 10, -4 },
              { -6815, 10, -4 },
              { -19673, 10, -4 },
              { 2117, 10, -4 },
              { 12169, 10, -4 },
              { 1149, 10, -3 },
              { 1164, 10, -4 },
              { -18266, 10, -4 },
              { -8031, 10, -4 },
              { -9244, 10, -4 },
              { -1902, 10, -3 },
              { 23799, 10, -4 },
              { 14192, 10, -4 },
              { 8922, 10, -4 },
              { 19219, 10, -4 },
              { 15033, 10, -4 },
              { 30146, 10, -4 },
              { -7781, 10, -4 },
              { 30185, 10, -4 },
              { 11173, 10, -4 },
              { -29495, 10, -4 },
              { -38673, 10, -4 },
              { -38958, 10, -4 },
              { -18804, 10, -4 },
              { -13798, 10, -4 },
              { -30969, 10, -4 },
              { -4673, 10, -4 },
              { 4432, 10, -4 },
              { -8722, 10, -4 },
              { 145, 10, -2 },
              { 528, 10, -4 },
              { 1701, 10, -4 },
              { -22936, 10, -4 },
              { -7635, 10, -4 },
              { -22961, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "041B191D00000001"
              },
              {
                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 { 138029, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 55903, 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 {
                  "11103572 155 12319198195666118311",
                  "11297750 10 17391068141226680134",
                  "11478447 183 18201992237103926295",
                  "12373685 5 18259976089646853995",
                  "12440610 7 18271821119648968142",
                  "13627175 4 11023837149787521332",
                  "13782708 43 10087635953782844819",
                  "14289278 72 11530482221015094235",
                  "14347424 109 17022902376587001596",
                  "150020 25 16845572028414540955",
                  "15183329 4 18334022687260186029",
                  "15684393 108 14189575213029619109",
                  "16096371 109 16877942685580987586",
                  "17134984 74 12031790254380768380",
                  "20554085 129 18201711856431688010",
                  "21585481 104 15123245264378308873",
                  "21647283 7 17749680691559276024",
                  "21895439 516 16773527593956306551",
                  "22122407 14 18042420165207740000",
                  "24771293 8 18411419492830501853",
                  "2748736 6 18335706031066795737",
                  "3504750 166 11747234476354348217",
                  "3918712 181 18341609291738134201",
                  "393628 179 18343013415225748024",
                  "397638 26 14345798245252940257",
                  "4169191 19 18040444299836268021",
                  "44249763 50 17846491551949548311",
                  "44555599 121 18041001756004563972",
                  "44880568 143 17060068007898950449",
                  "5470011 282 14908184140023078353",
                  "6371009 1 18333456434909456997"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67279, 10, -2 },
                  { 3155, 10, -2 },
                  { 33, 10, -1 },
                  { 21, 10, -1 },
                  { 1647, 10, -2 },
                  { 88, 10, -2 },
                  { 93, 10, -2 },
                  { 1759, 10, -2 },
                  { 29, 10, -2 },
                  { 373, 10, -2 },
                  { 22, 10, -2 },
                  { -426, 10, -2 },
                  { 66, 10, -2 },
                  { -36, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1431684, 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 { 3723, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              45,
              35,
              76,
              32,
              72,
              101,
              81,
              73,
              98,
              24,
              97,
              108,
              95,
              119,
              103,
              123,
              17,
              106,
              71,
              129,
              83,
              5,
              65,
              104,
              84,
              64,
              132,
              70,
              18,
              43,
              111,
              130,
              39,
              23,
              19,
              89,
              63,
              134,
              58,
              80,
              13,
              68,
              93,
              61,
              91,
              41,
              113,
              46,
              14,
              100,
              52,
              102,
              42,
              26,
              2,
              22,
              11,
              57,
              133,
              53,
              118,
              75,
              86,
              117,
              109,
              44,
              54,
              128,
              90,
              20,
              99,
              40,
              30,
              96,
              4,
              50,
              28,
              115,
              62,
              127,
              29,
              9,
              74,
              88,
              110,
              116,
              125,
              79,
              59,
              124,
              37,
              31,
              94,
              131,
              47,
              67,
              66,
              34,
              69,
              87,
              33,
              78,
              121,
              120,
              7,
              10,
              16,
              56,
              112,
              107,
              122,
              48,
              77,
              85,
              25,
              60,
              92,
              105,
              12,
              82,
              55,
              3,
              38,
              6,
              51,
              8,
              126,
              21,
              36,
              114,
              15,
              49,
              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 {
          "39",
          "1 -0.57",
          "11 0.37",
          "16 0.3",
          "17 0.72",
          "18 0.69",
          "19 0.41",
          "2 -0.36",
          "20 0.31",
          "22 -0.15",
          "23 0.12",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.37",
          "28 0.37",
          "29 0.08",
          "3 -0.36",
          "30 -0.15",
          "31 0.08",
          "32 -0.15",
          "33 -0.15",
          "34 0.28",
          "35 0.28",
          "4 -0.87",
          "48 0.4",
          "49 0.37",
          "5 -0.73",
          "50 0.37",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.62",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "7 -0.62",
          "8 -0.55",
          "9 -0.84"
        }
      },
      {
        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 { 112, 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 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 8 donor",
          "4 4 6 7 17 cation",
          "6 10 11 12 13 14 15 rings",
          "6 20 21 22 24 25 26 rings",
          "6 23 29 30 31 32 33 rings",
          "6 6 7 17 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}