PC-Compounds ::= {
  {
    id {
      id cid 60167914
    },
    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
      },
      element {
        o,
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30
      },
      aid2 {
        25,
        59,
        10,
        11,
        13,
        12,
        14,
        42,
        14,
        19,
        16,
        20,
        19,
        21,
        8,
        9,
        12,
        31,
        10,
        32,
        33,
        11,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        15,
        16,
        17,
        18,
        43,
        44,
        21,
        22,
        20,
        45,
        23,
        46,
        47,
        48,
        49,
        50,
        24,
        26,
        25,
        27,
        29,
        51,
        28,
        52,
        30,
        53,
        30,
        54,
        55,
        56,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 25,
        above 1,
        top 24,
        bottom 29,
        below 51,
        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,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { 18759, 10, -4 },
              { -38953, 10, -4 },
              { 5458, 10, -4 },
              { 22146, 10, -4 },
              { -66457, 10, -4 },
              { 40825, 10, -4 },
              { -12093, 10, -4 },
              { -21624, 10, -4 },
              { -20209, 10, -4 },
              { -31904, 10, -4 },
              { -30543, 10, -4 },
              { -2121, 10, -4 },
              { -51689, 10, -4 },
              { 17385, 10, -4 },
              { -62018, 10, -4 },
              { -544, 10, -2 },
              { 23687, 10, -4 },
              { -74564, 10, -4 },
              { 33736, 10, -4 },
              { -76251, 10, -4 },
              { 35491, 10, -4 },
              { 18403, 10, -4 },
              { 39121, 10, -4 },
              { 35733, 10, -4 },
              { 264, 10, -2 },
              { 47858, 10, -4 },
              { 4108, 10, -3 },
              { 53207, 10, -4 },
              { 33722, 10, -4 },
              { 49818, 10, -4 },
              { -6577, 10, -4 },
              { -26873, 10, -4 },
              { -16141, 10, -4 },
              { -13526, 10, -4 },
              { -25367, 10, -4 },
              { -38796, 10, -4 },
              { -26932, 10, -4 },
              { -36607, 10, -4 },
              { -25441, 10, -4 },
              { -7518, 10, -4 },
              { 4386, 10, -4 },
              { 1671, 10, -4 },
              { -60515, 10, -4 },
              { -46847, 10, -4 },
              { -82772, 10, -4 },
              { -85846, 10, -4 },
              { 41256, 10, -4 },
              { 17633, 10, -4 },
              { 8573, 10, -4 },
              { 24977, 10, -4 },
              { 18998, 10, -4 },
              { 50607, 10, -4 },
              { 38743, 10, -4 },
              { 60016, 10, -4 },
              { 40434, 10, -4 },
              { 26555, 10, -4 },
              { 39636, 10, -4 },
              { 54011, 10, -4 },
              { 12725, 10, -4 }
            },
            y {
              { 29791, 10, -4 },
              { -771, 10, -4 },
              { -26394, 10, -4 },
              { -9982, 10, -4 },
              { 22583, 10, -4 },
              { -13427, 10, -4 },
              { -9815, 10, -4 },
              { -18065, 10, -4 },
              { -1544, 10, -4 },
              { -9186, 10, -4 },
              { 7264, 10, -4 },
              { -18848, 10, -4 },
              { 3877, 10, -4 },
              { -22022, 10, -4 },
              { -4988, 10, -4 },
              { 17445, 10, -4 },
              { -30223, 10, -4 },
              { -84, 10, -4 },
              { -636, 10, -3 },
              { 13661, 10, -4 },
              { -2536, 10, -3 },
              { -43474, 10, -4 },
              { 6433, 10, -4 },
              { 18038, 10, -4 },
              { 17701, 10, -4 },
              { 7108, 10, -4 },
              { 30317, 10, -4 },
              { 19388, 10, -4 },
              { 15947, 10, -4 },
              { 30993, 10, -4 },
              { -2896, 10, -4 },
              { -2545, 10, -3 },
              { -23639, 10, -4 },
              { 4775, 10, -4 },
              { -8248, 10, -4 },
              { -15675, 10, -4 },
              { -2763, 10, -4 },
              { 12136, 10, -4 },
              { 15107, 10, -4 },
              { -25906, 10, -4 },
              { -13059, 10, -4 },
              { -35345, 10, -4 },
              { -15737, 10, -4 },
              { 24997, 10, -4 },
              { -6806, 10, -4 },
              { 17993, 10, -4 },
              { -30995, 10, -4 },
              { -5022, 10, -3 },
              { -42416, 10, -4 },
              { -48307, 10, -4 },
              { 9714, 10, -4 },
              { -184, 10, -3 },
              { 39503, 10, -4 },
              { 19914, 10, -4 },
              { 24396, 10, -4 },
              { 15699, 10, -4 },
              { 6751, 10, -4 },
              { 40548, 10, -4 },
              { 29176, 10, -4 }
            },
            z {
              { -1549, 10, -3 },
              { 3871, 10, -4 },
              { 7396, 10, -4 },
              { 5593, 10, -4 },
              { -3678, 10, -4 },
              { -9238, 10, -4 },
              { 9808, 10, -4 },
              { 1101, 10, -4 },
              { 19827, 10, -4 },
              { -5894, 10, -4 },
              { 12806, 10, -4 },
              { 17023, 10, -4 },
              { 378, 10, -4 },
              { 1791, 10, -4 },
              { -2463, 10, -4 },
              { -366, 10, -4 },
              { -7344, 10, -4 },
              { -591, 10, -3 },
              { -229, 10, -4 },
              { -6371, 10, -4 },
              { -12584, 10, -4 },
              { -11515, 10, -4 },
              { 3589, 10, -4 },
              { -3368, 10, -4 },
              { -15046, 10, -4 },
              { 14442, 10, -4 },
              { 526, 10, -4 },
              { 18336, 10, -4 },
              { -28367, 10, -4 },
              { 11379, 10, -4 },
              { 3291, 10, -4 },
              { 7302, 10, -4 },
              { -6578, 10, -4 },
              { 25797, 10, -4 },
              { 26828, 10, -4 },
              { -1142, 10, -3 },
              { -13273, 10, -4 },
              { 20543, 10, -4 },
              { 7076, 10, -4 },
              { 23458, 10, -4 },
              { 23687, 10, -4 },
              { 4547, 10, -4 },
              { -1916, 10, -4 },
              { 1562, 10, -4 },
              { -8135, 10, -4 },
              { -8998, 10, -4 },
              { -19851, 10, -4 },
              { -2924, 10, -4 },
              { -16223, 10, -4 },
              { -18828, 10, -4 },
              { -13924, 10, -4 },
              { 19979, 10, -4 },
              { -4787, 10, -4 },
              { 26781, 10, -4 },
              { -30295, 10, -4 },
              { -36648, 10, -4 },
              { -28627, 10, -4 },
              { 14393, 10, -4 },
              { -23092, 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 "039616EA00000003"
              },
              {
                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 { 1056433, 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 { 55963, 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 {
                  "10258939 38 17972894828037856459",
                  "10673678 19 18343300362523367791",
                  "11135609 127 18201143400034228473",
                  "11211813 74 18337101265070184277",
                  "12633257 1 17168418385004317286",
                  "13150687 139 16988566844812937556",
                  "1361 2 18411138026522723895",
                  "14068700 675 17630613311021082562",
                  "14117953 113 18410292528067383500",
                  "14294032 229 17982176926273170762",
                  "14725015 67 18042678417095444032",
                  "15082195 135 18272938176349580939",
                  "15183329 4 16702303456261385713",
                  "15840311 113 18337957763100456061",
                  "16988056 13 18339088069078845942",
                  "19053607 189 18263645220062278004",
                  "19304144 158 18340194276565872001",
                  "1979834 28 18335424581707233284",
                  "20157964 124 18342175557558482843",
                  "20511986 3 18130776880902954989",
                  "20587220 17 18200864094190797165",
                  "20715895 44 18408037433459465848",
                  "21298829 104 18409166627817818281",
                  "21304303 282 17628620149679614446",
                  "21792964 463 16595623584714517222",
                  "22149856 69 18269297771508642651",
                  "23516275 100 18261947539771041621",
                  "23522609 53 17203062803064564323",
                  "23559900 14 18340775835985670795",
                  "23569914 2 17246063577203587205",
                  "3004659 81 17916300546262504219",
                  "3117164 225 7925914785992408011",
                  "34797466 226 18342175523868969167",
                  "4366758 6 17988069093838977338",
                  "439807 62 13470422049476377749",
                  "44317340 157 18340496565133609595",
                  "474 4 18335708260081398322",
                  "5109719 28 18260276278375484041",
                  "513532 50 18335138644576129866",
                  "53794403 172 17895771693461501117",
                  "57091435 61 18335135380242229411",
                  "57724786 102 16878511253652091068",
                  "6327066 14 18197212758093339864",
                  "6523845 18 17837530614383787770"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58661, 10, -2 },
                  { 1736, 10, -2 },
                  { 426, 10, -2 },
                  { 181, 10, -2 },
                  { 3374, 10, -2 },
                  { 202, 10, -2 },
                  { -34, 10, -2 },
                  { -1302, 10, -2 },
                  { -166, 10, -2 },
                  { -595, 10, -2 },
                  { -112, 10, -2 },
                  { -207, 10, -2 },
                  { -56, 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 { 1261655, 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 { 3202, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              3,
              147,
              17,
              176,
              167,
              116,
              73,
              201,
              75,
              111,
              58,
              49,
              175,
              90,
              139,
              150,
              63,
              74,
              103,
              157,
              154,
              181,
              86,
              142,
              37,
              170,
              148,
              20,
              40,
              77,
              141,
              124,
              112,
              14,
              52,
              68,
              69,
              185,
              135,
              87,
              179,
              133,
              123,
              99,
              177,
              53,
              71,
              105,
              127,
              50,
              168,
              118,
              129,
              188,
              190,
              95,
              155,
              34,
              89,
              59,
              197,
              160,
              97,
              83,
              120,
              136,
              46,
              152,
              45,
              128,
              162,
              137,
              82,
              138,
              145,
              114,
              24,
              18,
              184,
              100,
              76,
              113,
              35,
              96,
              25,
              109,
              130,
              72,
              7,
              104,
              62,
              88,
              186,
              183,
              31,
              189,
              81,
              92,
              161,
              13,
              102,
              94,
              178,
              22,
              70,
              173,
              43,
              115,
              122,
              180,
              1,
              10,
              165,
              149,
              80,
              57,
              47,
              143,
              198,
              166,
              21,
              5,
              79,
              107,
              106,
              39,
              6,
              11,
              93,
              48,
              171,
              174,
              85,
              158,
              44,
              19,
              132,
              144,
              2,
              12,
              126,
              119,
              4,
              8,
              199,
              41,
              29,
              98,
              193,
              30,
              172,
              33,
              151,
              108,
              78,
              153,
              140,
              9,
              196,
              191,
              54,
              60,
              146,
              64,
              101,
              169,
              65,
              200,
              163,
              36,
              134,
              51,
              23,
              195,
              27,
              16,
              159,
              15,
              91,
              194,
              131,
              125,
              42,
              28,
              192,
              110,
              55,
              84,
              38,
              156,
              66,
              67,
              61,
              56,
              121,
              164,
              187,
              117,
              182,
              26,
              32
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.68",
          "10 0.37",
          "11 0.37",
          "12 0.37",
          "13 0.1",
          "14 0.41",
          "15 -0.15",
          "16 0.16",
          "17 -0.14",
          "18 -0.15",
          "19 0.62",
          "2 -0.84",
          "20 0.16",
          "21 0.16",
          "22 0.14",
          "24 -0.14",
          "25 0.42",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.87",
          "30 -0.15",
          "4 -0.62",
          "42 0.4",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.62",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "58 0.15",
          "59 0.4",
          "6 -0.62"
        }
      },
      {
        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 { 72, 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 1 donor",
          "1 2 cation",
          "1 3 donor",
          "1 5 acceptor",
          "3 3 4 14 cation",
          "3 4 6 19 cation",
          "6 2 7 8 9 10 11 rings",
          "6 23 24 26 27 28 30 rings",
          "6 4 6 14 17 19 21 rings",
          "6 5 13 15 16 18 20 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 3
    }
  }
}