PC-Compounds ::= {
  {
    id {
      id cid 60193741
    },
    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,
        70,
        71,
        72,
        73,
        74,
        75,
        76
      },
      element {
        s,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        34,
        34,
        35,
        36,
        36,
        36
      },
      aid2 {
        33,
        34,
        21,
        71,
        32,
        36,
        9,
        13,
        15,
        16,
        17,
        26,
        14,
        20,
        29,
        33,
        35,
        9,
        10,
        11,
        12,
        37,
        38,
        14,
        19,
        16,
        39,
        40,
        17,
        41,
        42,
        14,
        21,
        43,
        18,
        44,
        45,
        46,
        47,
        48,
        49,
        22,
        23,
        50,
        20,
        28,
        30,
        51,
        52,
        24,
        53,
        54,
        25,
        55,
        56,
        27,
        57,
        58,
        27,
        59,
        60,
        33,
        61,
        62,
        63,
        64,
        31,
        65,
        66,
        67,
        68,
        32,
        69,
        32,
        70,
        35,
        72,
        73,
        74,
        75,
        76
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 4,
        top 21,
        bottom 14,
        below 43,
        parity counterclockwise,
        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,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76
        },
        conformers {
          {
            x {
              { 53228, 10, -4 },
              { -15097, 10, -4 },
              { -62241, 10, -4 },
              { 1202, 10, -4 },
              { 2061, 10, -3 },
              { -33784, 10, -4 },
              { 32863, 10, -4 },
              { -1216, 10, -4 },
              { 4793, 10, -4 },
              { -15707, 10, -4 },
              { -24, 10, -4 },
              { 675, 10, -3 },
              { -13368, 10, -4 },
              { -20758, 10, -4 },
              { 9405, 10, -4 },
              { 14429, 10, -4 },
              { 20863, 10, -4 },
              { 23002, 10, -4 },
              { -26197, 10, -4 },
              { -37381, 10, -4 },
              { -1858, 10, -3 },
              { 21282, 10, -4 },
              { 31432, 10, -4 },
              { 34744, 10, -4 },
              { 44876, 10, -4 },
              { 34128, 10, -4 },
              { 4313, 10, -3 },
              { -27359, 10, -4 },
              { -42544, 10, -4 },
              { -49598, 10, -4 },
              { -39512, 10, -4 },
              { -50473, 10, -4 },
              { 38918, 10, -4 },
              { 51306, 10, -4 },
              { 39981, 10, -4 },
              { -73103, 10, -4 },
              { 1566, 10, -3 },
              { 1387, 10, -4 },
              { -5801, 10, -4 },
              { -4398, 10, -4 },
              { 7375, 10, -4 },
              { 1358, 10, -4 },
              { -15161, 10, -4 },
              { 4633, 10, -4 },
              { 10577, 10, -4 },
              { 14169, 10, -4 },
              { 20267, 10, -4 },
              { 27261, 10, -4 },
              { 25068, 10, -4 },
              { 2854, 10, -3 },
              { -29477, 10, -4 },
              { -14394, 10, -4 },
              { 15989, 10, -4 },
              { 15232, 10, -4 },
              { 25991, 10, -4 },
              { 33164, 10, -4 },
              { 3312, 10, -3 },
              { 40243, 10, -4 },
              { 50966, 10, -4 },
              { 50348, 10, -4 },
              { 41138, 10, -4 },
              { 34149, 10, -4 },
              { 52953, 10, -4 },
              { 38298, 10, -4 },
              { -18943, 10, -4 },
              { -50404, 10, -4 },
              { -37081, 10, -4 },
              { -46851, 10, -4 },
              { -5779, 10, -3 },
              { -40306, 10, -4 },
              { -18398, 10, -4 },
              { 58312, 10, -4 },
              { 36437, 10, -4 },
              { -81634, 10, -4 },
              { -76143, 10, -4 },
              { -70906, 10, -4 }
            },
            y {
              { -33458, 10, -4 },
              { 47065, 10, -4 },
              { -26808, 10, -4 },
              { 23068, 10, -4 },
              { -21847, 10, -4 },
              { 11975, 10, -4 },
              { -48058, 10, -4 },
              { -1875, 10, -4 },
              { 12042, 10, -4 },
              { 282, 10, -4 },
              { -11751, 10, -4 },
              { -7583, 10, -4 },
              { 25924, 10, -4 },
              { 12986, 10, -4 },
              { 34893, 10, -4 },
              { -15963, 10, -4 },
              { -12304, 10, -4 },
              { 33673, 10, -4 },
              { -891, 10, -3 },
              { -1274, 10, -4 },
              { 33468, 10, -4 },
              { 31032, 10, -4 },
              { 46271, 10, -4 },
              { 30304, 10, -4 },
              { 45514, 10, -4 },
              { -26551, 10, -4 },
              { 42803, 10, -4 },
              { -22973, 10, -4 },
              { 22857, 10, -4 },
              { -6966, 10, -4 },
              { -28803, 10, -4 },
              { -20895, 10, -4 },
              { -36675, 10, -4 },
              { -48484, 10, -4 },
              { -54816, 10, -4 },
              { -18163, 10, -4 },
              { 11128, 10, -4 },
              { 14416, 10, -4 },
              { -2085, 10, -3 },
              { -7372, 10, -4 },
              { -199, 10, -4 },
              { -16162, 10, -4 },
              { 32029, 10, -4 },
              { 43719, 10, -4 },
              { 36926, 10, -4 },
              { -23394, 10, -4 },
              { -745, 10, -3 },
              { -3692, 10, -4 },
              { -17026, 10, -4 },
              { 25231, 10, -4 },
              { 32931, 10, -4 },
              { 29643, 10, -4 },
              { 21614, 10, -4 },
              { 3899, 10, -3 },
              { 55145, 10, -4 },
              { 47617, 10, -4 },
              { 29042, 10, -4 },
              { 21463, 10, -4 },
              { 3756, 10, -3 },
              { 54902, 10, -4 },
              { -18176, 10, -4 },
              { -31819, 10, -4 },
              { 41653, 10, -4 },
              { 51438, 10, -4 },
              { -29408, 10, -4 },
              { 2368, 10, -3 },
              { 32265, 10, -4 },
              { 20638, 10, -4 },
              { -354, 10, -4 },
              { -39642, 10, -4 },
              { 51737, 10, -4 },
              { -5186, 10, -3 },
              { -64459, 10, -4 },
              { -24532, 10, -4 },
              { -1208, 10, -3 },
              { -12087, 10, -4 }
            },
            z {
              { 4914, 10, -4 },
              { -14554, 10, -4 },
              { 10397, 10, -4 },
              { -3624, 10, -4 },
              { -11041, 10, -4 },
              { 19, 10, -2 },
              { -1438, 10, -4 },
              { -8273, 10, -4 },
              { -12789, 10, -4 },
              { -4107, 10, -4 },
              { -20142, 10, -4 },
              { 3771, 10, -4 },
              { -365, 10, -3 },
              { -2043, 10, -4 },
              { -604, 10, -3 },
              { -22982, 10, -4 },
              { 105, 10, -4 },
              { 814, 10, -4 },
              { -775, 10, -4 },
              { 2774, 10, -4 },
              { -15983, 10, -4 },
              { 15833, 10, -4 },
              { -159, 10, -3 },
              { 23006, 10, -4 },
              { 5612, 10, -4 },
              { -14058, 10, -4 },
              { 20522, 10, -4 },
              { -201, 10, -4 },
              { 571, 10, -3 },
              { 6568, 10, -4 },
              { 3585, 10, -4 },
              { 6881, 10, -4 },
              { -3995, 10, -4 },
              { 12954, 10, -4 },
              { 828, 10, -3 },
              { 13663, 10, -4 },
              { -13548, 10, -4 },
              { -22955, 10, -4 },
              { -18209, 10, -4 },
              { -29209, 10, -4 },
              { 11855, 10, -4 },
              { 8021, 10, -4 },
              { 5301, 10, -4 },
              { -16, 10, -2 },
              { -16761, 10, -4 },
              { -31052, 10, -4 },
              { -26695, 10, -4 },
              { -2176, 10, -4 },
              { 9063, 10, -4 },
              { -3493, 10, -4 },
              { -16863, 10, -4 },
              { -25344, 10, -4 },
              { 17612, 10, -4 },
              { 20369, 10, -4 },
              { 189, 10, -3 },
              { -12334, 10, -4 },
              { 3377, 10, -3 },
              { 19546, 10, -4 },
              { 1142, 10, -4 },
              { 419, 10, -3 },
              { -15182, 10, -4 },
              { -23703, 10, -4 },
              { 25238, 10, -4 },
              { 25258, 10, -4 },
              { -2577, 10, -4 },
              { -1843, 10, -4 },
              { 6387, 10, -4 },
              { 15513, 10, -4 },
              { 9088, 10, -4 },
              { 3935, 10, -4 },
              { -22416, 10, -4 },
              { 20456, 10, -4 },
              { 11662, 10, -4 },
              { 16224, 10, -4 },
              { 5077, 10, -4 },
              { 22508, 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 "03967BCD00000001"
              },
              {
                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 { 821877, 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 { 66148, 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 {
                  "10074138 170 17477206029280977914",
                  "11297750 10 18262516992514646269",
                  "11534866 41 17766293342189033523",
                  "11607047 403 18193275423443313058",
                  "12293681 160 17041742202606466340",
                  "12422481 6 18339915043029911609",
                  "12741549 16 17414979267444075969",
                  "12788726 201 17760671182463447038",
                  "12977781 61 18188753008096546933",
                  "13140716 1 18339936922421362169",
                  "13540713 4 18261385651343272829",
                  "14394314 77 17834678197563136777",
                  "14444916 359 18196933495362688872",
                  "150020 26 18128229278296955936",
                  "15347590 135 18261665979785950674",
                  "15420108 30 17700980108992817407",
                  "15463212 79 16108105021469798184",
                  "15775530 1 18338786841173722237",
                  "15815584 197 17834986408437601567",
                  "15968369 26 17753055174534395811",
                  "18393751 57 17908415110555112776",
                  "20028762 73 17622448663415116103",
                  "20600515 1 17838912437968794884",
                  "21033648 29 16772110225032234687",
                  "21133410 221 17406223844353501752",
                  "21639891 77 18123186792721350274",
                  "21703447 108 18409163320487070747",
                  "22956985 138 18408041806073574924",
                  "23559900 14 18335977576305886959",
                  "244849 19 18187627116816666239",
                  "249999 5 18270405013196082114",
                  "32027 91 18337108969829478375",
                  "3418910 222 18194688065375854522",
                  "4409770 3 17683527239108471677",
                  "5171179 24 18411133602257827569",
                  "5385378 56 18127422352430690657",
                  "56638632 33 18190185590074679100",
                  "6679774 75 17973160910309550298",
                  "79837 15 17331678454348434986"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 71305, 10, -2 },
                  { 1238, 10, -2 },
                  { 904, 10, -2 },
                  { 173, 10, -2 },
                  { 1132, 10, -2 },
                  { 63, 10, -2 },
                  { 11, 10, -2 },
                  { -1173, 10, -2 },
                  { -749, 10, -2 },
                  { -1606, 10, -2 },
                  { -207, 10, -2 },
                  { -99, 10, -2 },
                  { 58, 10, -2 },
                  { 3, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1522506, 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 { 4022, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              38,
              11,
              35,
              13,
              6,
              27,
              17,
              37,
              24,
              25,
              31,
              40,
              18,
              32,
              39,
              9,
              26,
              33,
              23,
              41,
              15,
              8,
              22,
              34,
              29,
              3,
              36,
              16,
              42,
              12,
              4,
              21,
              20,
              7,
              14,
              28,
              19,
              5,
              30,
              10,
              2
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.08",
          "10 -0.18",
          "13 0.45",
          "14 -0.33",
          "15 0.27",
          "16 0.27",
          "17 0.27",
          "2 -0.68",
          "20 -0.15",
          "21 0.28",
          "26 0.45",
          "28 -0.15",
          "29 0.26",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 0.2",
          "34 -0.11",
          "35 0.08",
          "36 0.28",
          "4 -0.81",
          "5 -0.81",
          "6 0.05",
          "65 0.15",
          "69 0.15",
          "7 -0.57",
          "70 0.15",
          "71 0.4",
          "72 0.15",
          "73 0.15",
          "8 0.18",
          "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 { 88, 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 {
          "13",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 6 cation",
          "1 7 acceptor",
          "5 1 7 33 34 35 rings",
          "5 6 10 14 19 20 rings",
          "6 18 22 23 24 25 27 rings",
          "6 19 20 28 30 31 32 rings",
          "6 4 8 9 10 13 14 rings",
          "6 5 8 11 12 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}