PC-Compounds ::= {
  {
    id {
      id cid 60190253
    },
    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
      },
      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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        17,
        22,
        57,
        23,
        29,
        32,
        9,
        10,
        23,
        11,
        13,
        17,
        14,
        21,
        25,
        9,
        10,
        11,
        12,
        33,
        34,
        35,
        36,
        37,
        38,
        14,
        15,
        14,
        22,
        39,
        21,
        24,
        18,
        19,
        20,
        40,
        18,
        45,
        46,
        20,
        41,
        42,
        43,
        44,
        27,
        47,
        48,
        26,
        28,
        49,
        50,
        51,
        52,
        30,
        53,
        54,
        29,
        55,
        29,
        56,
        31,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 6,
        top 14,
        bottom 22,
        below 39,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 37329, 10, -4 },
              { 39084, 10, -4 },
              { -29021, 10, -4 },
              { -4966, 10, -3 },
              { -11837, 10, -4 },
              { 23155, 10, -4 },
              { -2038, 10, -4 },
              { 522, 10, -4 },
              { -8933, 10, -4 },
              { -1669, 10, -4 },
              { 14809, 10, -4 },
              { -4491, 10, -4 },
              { 1962, 10, -3 },
              { 4777, 10, -4 },
              { -17411, 10, -4 },
              { 53701, 10, -4 },
              { 34109, 10, -4 },
              { 42254, 10, -4 },
              { 65368, 10, -4 },
              { 66849, 10, -4 },
              { -15566, 10, -4 },
              { 25035, 10, -4 },
              { -21106, 10, -4 },
              { -30525, 10, -4 },
              { 3941, 10, -4 },
              { -21015, 10, -4 },
              { -26185, 10, -4 },
              { -41223, 10, -4 },
              { -39068, 10, -4 },
              { -31611, 10, -4 },
              { -32387, 10, -4 },
              { -46806, 10, -4 },
              { -17645, 10, -4 },
              { -4139, 10, -4 },
              { 6673, 10, -4 },
              { -5553, 10, -4 },
              { 14923, 10, -4 },
              { 18981, 10, -4 },
              { 24108, 10, -4 },
              { 50704, 10, -4 },
              { 65294, 10, -4 },
              { 70225, 10, -4 },
              { 72666, 10, -4 },
              { 67784, 10, -4 },
              { 35821, 10, -4 },
              { 45819, 10, -4 },
              { 20879, 10, -4 },
              { 2284, 10, -3 },
              { -32513, 10, -4 },
              { 33, 10, -2 },
              { 14332, 10, -4 },
              { -1483, 10, -4 },
              { -11089, 10, -4 },
              { -22946, 10, -4 },
              { -23977, 10, -4 },
              { -51307, 10, -4 },
              { 42342, 10, -4 },
              { -2957, 10, -3 },
              { -41468, 10, -4 },
              { -22844, 10, -4 },
              { -40112, 10, -4 },
              { -34867, 10, -4 },
              { -56355, 10, -4 },
              { -40591, 10, -4 },
              { -42511, 10, -4 }
            },
            y {
              { -18141, 10, -4 },
              { 21195, 10, -4 },
              { -38601, 10, -4 },
              { 34489, 10, -4 },
              { -25201, 10, -4 },
              { -127, 10, -4 },
              { 26376, 10, -4 },
              { -8726, 10, -4 },
              { -16655, 10, -4 },
              { -19651, 10, -4 },
              { -7926, 10, -4 },
              { 5343, 10, -4 },
              { 14242, 10, -4 },
              { 15219, 10, -4 },
              { 10341, 10, -4 },
              { -5829, 10, -4 },
              { -6397, 10, -4 },
              { 1926, 10, -4 },
              { 1514, 10, -4 },
              { -5551, 10, -4 },
              { 23688, 10, -4 },
              { 22765, 10, -4 },
              { -35139, 10, -4 },
              { 5156, 10, -4 },
              { 39011, 10, -4 },
              { -41699, 10, -4 },
              { 32044, 10, -4 },
              { 13415, 10, -4 },
              { 26661, 10, -4 },
              { -52568, 10, -4 },
              { -59141, 10, -4 },
              { 47967, 10, -4 },
              { -11376, 10, -4 },
              { -22166, 10, -4 },
              { -26542, 10, -4 },
              { -16253, 10, -4 },
              { -2817, 10, -4 },
              { -1793, 10, -3 },
              { 17659, 10, -4 },
              { -1494, 10, -3 },
              { 12344, 10, -4 },
              { -2861, 10, -4 },
              { -14686, 10, -4 },
              { 534, 10, -4 },
              { 4789, 10, -4 },
              { 1101, 10, -3 },
              { 19707, 10, -4 },
              { 33388, 10, -4 },
              { -5149, 10, -4 },
              { 45767, 10, -4 },
              { 37598, 10, -4 },
              { 43146, 10, -4 },
              { -45967, 10, -4 },
              { -34056, 10, -4 },
              { 42264, 10, -4 },
              { 9348, 10, -4 },
              { 26651, 10, -4 },
              { -60299, 10, -4 },
              { -48387, 10, -4 },
              { -63811, 10, -4 },
              { -66894, 10, -4 },
              { -5179, 10, -3 },
              { 52726, 10, -4 },
              { 48467, 10, -4 },
              { 53607, 10, -4 }
            },
            z {
              { 2033, 10, -4 },
              { 16128, 10, -4 },
              { 14966, 10, -4 },
              { -8455, 10, -4 },
              { 773, 10, -3 },
              { 6092, 10, -4 },
              { -972, 10, -4 },
              { 978, 10, -3 },
              { 19077, 10, -4 },
              { -983, 10, -4 },
              { 15473, 10, -4 },
              { 5336, 10, -4 },
              { 4182, 10, -4 },
              { 3016, 10, -4 },
              { 2395, 10, -4 },
              { -1499, 10, -3 },
              { 49, 10, -4 },
              { -954, 10, -3 },
              { -20919, 10, -4 },
              { -7764, 10, -4 },
              { -1466, 10, -4 },
              { 15649, 10, -4 },
              { 6211, 10, -4 },
              { 2397, 10, -4 },
              { -4772, 10, -4 },
              { -7336, 10, -4 },
              { -5136, 10, -4 },
              { -1254, 10, -4 },
              { -494, 10, -3 },
              { -8073, 10, -4 },
              { -21782, 10, -4 },
              { -1213, 10, -3 },
              { 23025, 10, -4 },
              { 27237, 10, -4 },
              { -2616, 10, -4 },
              { -10628, 10, -4 },
              { 2517, 10, -3 },
              { 1704, 10, -3 },
              { -5171, 10, -4 },
              { -20036, 10, -4 },
              { -20843, 10, -4 },
              { -29557, 10, -4 },
              { -7563, 10, -4 },
              { 1147, 10, -4 },
              { -17937, 10, -4 },
              { -4645, 10, -4 },
              { 25312, 10, -4 },
              { 14276, 10, -4 },
              { 5161, 10, -4 },
              { 3792, 10, -4 },
              { -7776, 10, -4 },
              { -13312, 10, -4 },
              { -9166, 10, -4 },
              { -1495, 10, -3 },
              { -7928, 10, -4 },
              { -12, 10, -2 },
              { 23487, 10, -4 },
              { -561, 10, -4 },
              { -5677, 10, -4 },
              { -24415, 10, -4 },
              { -21848, 10, -4 },
              { -29504, 10, -4 },
              { -14596, 10, -4 },
              { -21136, 10, -4 },
              { -378, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03966E2D00000001"
              },
              {
                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 { 842733, 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 { 56006, 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 {
                  "10906281 52 17900549973686224121",
                  "11578080 2 17702101576292782016",
                  "12788726 201 18186804724488942586",
                  "13540713 4 18129939104904093608",
                  "13690498 29 18267884941568184350",
                  "13757389 114 18262249845095453477",
                  "13911987 19 18189617133841802893",
                  "13944108 23 17397539810216042452",
                  "14040221 310 18271524304002818718",
                  "14114206 34 17677327363084571899",
                  "14114211 80 18196664990448506353",
                  "14556957 393 17826539909169102894",
                  "14790565 3 18119252761645615504",
                  "15081414 286 17398676091727946995",
                  "15444296 8 18198350743436981943",
                  "15484559 13 17981592789382572751",
                  "15775530 1 18270107041640443168",
                  "15927050 60 18337373973137397010",
                  "17539 30 18338519745567819270",
                  "19591789 44 18336541599943266209",
                  "19958102 18 18051710845489469590",
                  "20775438 99 17984387902305968646",
                  "21344244 181 18055363430931740630",
                  "22182313 1 18199465644480659168",
                  "23559900 14 18411421722398946712",
                  "24771750 20 17904489502209665751",
                  "255183 451 17694229167575743415",
                  "3103668 31 18336258055357152903",
                  "38695281 34 18118126874865644493",
                  "4058900 60 17901394394125846081",
                  "4461854 278 18338816550501271179",
                  "5171179 24 18125728026619291984",
                  "59025328 239 17410192333235563687",
                  "613672 6 17687738758952660530",
                  "6898599 12 18261689116209628484",
                  "70251023 43 17979359981846341354",
                  "9658208 31 18411129221539307840"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 62012, 10, -2 },
                  { 1103, 10, -2 },
                  { 758, 10, -2 },
                  { 164, 10, -2 },
                  { 1645, 10, -2 },
                  { 756, 10, -2 },
                  { 7, 10, -2 },
                  { -206, 10, -2 },
                  { 685, 10, -2 },
                  { -1577, 10, -2 },
                  { 366, 10, -2 },
                  { 78, 10, -2 },
                  { 92, 10, -2 },
                  { 117, 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 { 1331789, 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 { 3445, 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,
              32,
              24,
              29,
              33,
              9,
              27,
              26,
              6,
              17,
              16,
              13,
              35,
              19,
              4,
              7,
              20,
              34,
              22,
              30,
              28,
              18,
              11,
              8,
              31,
              5,
              21,
              15,
              3,
              25,
              10,
              23,
              14,
              2,
              12
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.22",
          "11 0.3",
          "12 -0.16",
          "13 0.48",
          "14 -0.33",
          "16 -0.19",
          "17 0.57",
          "18 0.16",
          "19 -0.2",
          "2 -0.68",
          "20 -0.2",
          "21 -0.15",
          "22 0.28",
          "23 0.57",
          "24 -0.15",
          "25 0.26",
          "26 0.06",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "32 0.28",
          "4 -0.36",
          "40 0.1",
          "41 0.1",
          "42 0.1",
          "43 0.1",
          "44 0.1",
          "49 0.15",
          "5 -0.51",
          "55 0.15",
          "56 0.15",
          "57 0.4",
          "6 -0.66",
          "7 0.05",
          "8 0.16",
          "9 0.22"
        }
      },
      {
        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 { 98, 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 2 donor",
          "1 3 acceptor",
          "1 31 hydrophobe",
          "1 4 acceptor",
          "1 7 cation",
          "4 5 8 9 10 rings",
          "5 7 12 14 15 21 rings",
          "6 15 21 24 27 28 29 rings",
          "6 6 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}