PC-Compounds ::= {
  {
    id {
      id cid 49790248
    },
    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
      },
      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,
        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,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        27
      },
      aid2 {
        8,
        16,
        14,
        24,
        27,
        25,
        27,
        9,
        10,
        14,
        11,
        12,
        18,
        16,
        21,
        13,
        14,
        28,
        11,
        29,
        30,
        12,
        31,
        32,
        33,
        34,
        35,
        36,
        15,
        37,
        38,
        16,
        17,
        19,
        20,
        39,
        40,
        41,
        22,
        23,
        21,
        42,
        43,
        24,
        44,
        26,
        45,
        25,
        26,
        46,
        47,
        48
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 13,
        bottom 14,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 14213, 10, -4 },
              { 32301, 10, -4 },
              { -40816, 10, -4 },
              { -46098, 10, -4 },
              { 33448, 10, -4 },
              { 49903, 10, -4 },
              { -6003, 10, -4 },
              { 17087, 10, -4 },
              { 43348, 10, -4 },
              { 28867, 10, -4 },
              { 54911, 10, -4 },
              { 40701, 10, -4 },
              { 4529, 10, -4 },
              { 28271, 10, -4 },
              { -565, 10, -3 },
              { 361, 10, -4 },
              { -19418, 10, -4 },
              { 61015, 10, -4 },
              { -26364, 10, -4 },
              { -26579, 10, -4 },
              { -1951, 10, -3 },
              { -29945, 10, -4 },
              { -29447, 10, -4 },
              { -36556, 10, -4 },
              { -39573, 10, -4 },
              { -36147, 10, -4 },
              { -46848, 10, -4 },
              { 20642, 10, -4 },
              { 38166, 10, -4 },
              { 47209, 10, -4 },
              { 22887, 10, -4 },
              { 22614, 10, -4 },
              { 61556, 10, -4 },
              { 60724, 10, -4 },
              { 36809, 10, -4 },
              { 45957, 10, -4 },
              { 293, 10, -3 },
              { 4488, 10, -4 },
              { 66977, 10, -4 },
              { 573, 10, -2 },
              { 67637, 10, -4 },
              { -37436, 10, -4 },
              { -24782, 10, -4 },
              { -27653, 10, -4 },
              { -26647, 10, -4 },
              { -38542, 10, -4 },
              { -57392, 10, -4 },
              { -4177, 10, -3 }
            },
            y {
              { -28545, 10, -4 },
              { -18979, 10, -4 },
              { 22936, 10, -4 },
              { 32482, 10, -4 },
              { 204, 10, -3 },
              { 2454, 10, -3 },
              { -4106, 10, -3 },
              { -14709, 10, -4 },
              { 7055, 10, -4 },
              { 11939, 10, -4 },
              { 14013, 10, -4 },
              { 18864, 10, -4 },
              { -6191, 10, -4 },
              { -10818, 10, -4 },
              { -16868, 10, -4 },
              { -29245, 10, -4 },
              { -16164, 10, -4 },
              { 31393, 10, -4 },
              { -3508, 10, -4 },
              { -28117, 10, -4 },
              { -40129, 10, -4 },
              { 3084, 10, -4 },
              { 2062, 10, -4 },
              { 15139, 10, -4 },
              { 20591, 10, -4 },
              { 14287, 10, -4 },
              { 33908, 10, -4 },
              { -14371, 10, -4 },
              { 14073, 10, -4 },
              { -1079, 10, -4 },
              { 741, 10, -3 },
              { 19199, 10, -4 },
              { 18365, 10, -4 },
              { 6593, 10, -4 },
              { 26817, 10, -4 },
              { 11666, 10, -4 },
              { 926, 10, -4 },
              { -93, 10, -3 },
              { 24612, 10, -4 },
              { 39515, 10, -4 },
              { 35988, 10, -4 },
              { -28262, 10, -4 },
              { -49611, 10, -4 },
              { -1042, 10, -4 },
              { -3075, 10, -4 },
              { 18615, 10, -4 },
              { 34621, 10, -4 },
              { 43187, 10, -4 }
            },
            z {
              { -836, 10, -4 },
              { 13795, 10, -4 },
              { 18031, 10, -4 },
              { -3457, 10, -4 },
              { 3976, 10, -4 },
              { -2639, 10, -4 },
              { -771, 10, -4 },
              { -3868, 10, -4 },
              { 13492, 10, -4 },
              { -5817, 10, -4 },
              { 6318, 10, -4 },
              { -12602, 10, -4 },
              { -1759, 10, -4 },
              { 5467, 10, -4 },
              { -1929, 10, -4 },
              { -1235, 10, -4 },
              { -2211, 10, -4 },
              { -9228, 10, -4 },
              { -2901, 10, -4 },
              { -1852, 10, -4 },
              { -1132, 10, -4 },
              { 8883, 10, -4 },
              { -15437, 10, -4 },
              { 7722, 10, -4 },
              { -4549, 10, -4 },
              { -16334, 10, -4 },
              { 10874, 10, -4 },
              { -14241, 10, -4 },
              { 20144, 10, -4 },
              { 1972, 10, -3 },
              { -1371, 10, -3 },
              { -488, 10, -4 },
              { 13877, 10, -4 },
              { 682, 10, -4 },
              { -19072, 10, -4 },
              { -19022, 10, -4 },
              { -9901, 10, -4 },
              { 7845, 10, -4 },
              { -15441, 10, -4 },
              { -15573, 10, -4 },
              { -1806, 10, -4 },
              { -2081, 10, -4 },
              { -806, 10, -4 },
              { 18657, 10, -4 },
              { -24611, 10, -4 },
              { -2598, 10, -3 },
              { 13783, 10, -4 },
              { 13748, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7BD2800000001"
              },
              {
                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 { 784888, 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 { 45944, 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 {
                  "10042902 136 10482835110709292277",
                  "100830 2 18189064238723644476",
                  "102385 1 18412546496165125647",
                  "10615611 76 17605003691965370940",
                  "10670039 82 18193560189102943996",
                  "10928967 22 8574418876662597072",
                  "10937287 8 18340487772829165171",
                  "11059048 146 18413394241304579752",
                  "11135609 187 18337378380349167213",
                  "11135609 201 18271811245750424945",
                  "11477941 20 17481422003776041756",
                  "11582403 64 15940305493880179503",
                  "12107183 9 18262784182878718346",
                  "12390115 104 18338243751264361860",
                  "12422481 6 17822837711853277844",
                  "12633257 1 18191291707135374130",
                  "12788726 201 18193261117166044163",
                  "12978246 48 18335702779523890832",
                  "13140716 1 18336264522786791283",
                  "13965767 371 18114461150274578014",
                  "14251764 75 18411706452201154265",
                  "14347329 18 18341048614365400072",
                  "14713325 29 18265621068063255803",
                  "14767858 380 18198037327584646927",
                  "14790565 3 18339366257931412104",
                  "14848178 96 18269832034330611304",
                  "14849402 71 18051136891012541075",
                  "14950920 106 16515683347009461408",
                  "15081414 286 17692251837583194599",
                  "15163728 17 18341622520458139758",
                  "15342168 16 18339644413356942741",
                  "15513586 35 17099761683337191428",
                  "15961568 22 16901857407478247936",
                  "16120349 67 17988381290184505992",
                  "16988056 13 17473823918360167605",
                  "20238998 120 17908418414266099871",
                  "21120745 212 17904213868393602543",
                  "21458453 9 18045818678635015129",
                  "22907989 373 18196074746030751327",
                  "22956985 138 15663947025219610458",
                  "235170 7 14404602316943583697",
                  "23559900 14 18201718410894789278",
                  "245318 6 18262249832247578445",
                  "283562 15 18265047119105258227",
                  "350125 39 18266177412720543755",
                  "469060 322 18119828038639746115",
                  "474 4 18125151642002705411",
                  "5048184 11 18410577288066009636",
                  "5104073 3 18186791513923251514",
                  "57724786 102 18265335014830508760",
                  "6034566 193 18410016537378722825",
                  "6058803 2 18190443022204846650",
                  "6328613 192 18411133624766567586",
                  "633830 44 18200591376324738127",
                  "636775 72 17760932145363005140",
                  "6523845 18 17980801231257504343",
                  "6677587 24 16164052807239591751",
                  "7064713 232 18409439311180765516",
                  "7288768 16 18260274048796664971",
                  "7808743 9 18338801225166356488",
                  "7970288 3 10700409765447639813",
                  "9849439 229 18340209592187712417",
                  "9981440 41 18410568479404811675"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51723, 10, -2 },
                  { 1212, 10, -2 },
                  { 522, 10, -2 },
                  { 129, 10, -2 },
                  { 1292, 10, -2 },
                  { 207, 10, -2 },
                  { -5, 10, -2 },
                  { -1569, 10, -2 },
                  { -53, 10, -2 },
                  { -369, 10, -2 },
                  { -11, 10, -2 },
                  { -33, 10, -2 },
                  { -81, 10, -2 },
                  { -204, 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 { 1148654, 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 { 2752, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              42,
              38,
              41,
              45,
              14,
              19,
              27,
              40,
              10,
              37,
              25,
              20,
              36,
              18,
              39,
              28,
              7,
              29,
              11,
              43,
              44,
              16,
              31,
              6,
              32,
              24,
              26,
              35,
              9,
              30,
              23,
              8,
              21,
              5,
              22,
              15,
              17,
              34,
              33,
              12,
              2,
              13,
              3,
              4
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.36",
          "10 0.3",
          "11 0.27",
          "12 0.27",
          "13 0.14",
          "14 0.57",
          "15 -0.14",
          "16 0.39",
          "18 0.27",
          "2 -0.57",
          "20 -0.15",
          "21 0.16",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 0.08",
          "26 -0.15",
          "27 0.56",
          "3 -0.36",
          "4 -0.36",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.66",
          "6 -0.81",
          "7 -0.62",
          "8 0.34",
          "9 0.3"
        }
      },
      {
        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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 cation",
          "5 1 8 13 15 16 rings",
          "5 3 4 24 25 27 rings",
          "6 19 22 23 24 25 26 rings",
          "6 5 6 9 10 11 12 rings",
          "6 7 15 16 17 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 1
    }
  }
}