PC-Compounds ::= {
  {
    id {
      id cid 60193594
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35
      },
      aid2 {
        22,
        63,
        20,
        25,
        31,
        34,
        12,
        17,
        25,
        14,
        15,
        20,
        16,
        21,
        48,
        25,
        32,
        62,
        10,
        11,
        12,
        13,
        14,
        36,
        37,
        15,
        38,
        39,
        40,
        41,
        16,
        18,
        42,
        43,
        44,
        45,
        17,
        22,
        46,
        21,
        28,
        20,
        23,
        24,
        47,
        29,
        49,
        50,
        26,
        51,
        52,
        27,
        53,
        54,
        27,
        55,
        56,
        57,
        58,
        30,
        59,
        31,
        60,
        31,
        61,
        33,
        64,
        65,
        35,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73
      },
      order {
        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,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 5,
        top 16,
        bottom 22,
        below 46,
        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,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73
        },
        conformers {
          {
            x {
              { 50676, 10, -4 },
              { -48445, 10, -4 },
              { 1732, 10, -3 },
              { 2074, 10, -4 },
              { 21405, 10, -4 },
              { -27214, 10, -4 },
              { 25575, 10, -4 },
              { 35806, 10, -4 },
              { -658, 10, -4 },
              { -8369, 10, -4 },
              { -10765, 10, -4 },
              { 9396, 10, -4 },
              { 7388, 10, -4 },
              { -18299, 10, -4 },
              { -20405, 10, -4 },
              { 21093, 10, -4 },
              { 29979, 10, -4 },
              { 3364, 10, -4 },
              { -47372, 10, -4 },
              { -4115, 10, -3 },
              { 14991, 10, -4 },
              { 39857, 10, -4 },
              { -61117, 10, -4 },
              { -49728, 10, -4 },
              { 2434, 10, -3 },
              { -71011, 10, -4 },
              { -64599, 10, -4 },
              { -8976, 10, -4 },
              { 14904, 10, -4 },
              { -9223, 10, -4 },
              { 2565, 10, -4 },
              { 40239, 10, -4 },
              { 49677, 10, -4 },
              { 145, 10, -2 },
              { 62181, 10, -4 },
              { -1375, 10, -4 },
              { -14007, 10, -4 },
              { -16839, 10, -4 },
              { -5464, 10, -4 },
              { 13108, 10, -4 },
              { 4493, 10, -4 },
              { -1314, 10, -3 },
              { -23552, 10, -4 },
              { -27657, 10, -4 },
              { -15153, 10, -4 },
              { 35413, 10, -4 },
              { -41509, 10, -4 },
              { 35212, 10, -4 },
              { 43939, 10, -4 },
              { 35279, 10, -4 },
              { -62698, 10, -4 },
              { -62567, 10, -4 },
              { -4712, 10, -3 },
              { -43664, 10, -4 },
              { -71924, 10, -4 },
              { -80967, 10, -4 },
              { -66276, 10, -4 },
              { -68608, 10, -4 },
              { -18372, 10, -4 },
              { 24406, 10, -4 },
              { -18783, 10, -4 },
              { 41988, 10, -4 },
              { 56865, 10, -4 },
              { 45264, 10, -4 },
              { 31529, 10, -4 },
              { 44481, 10, -4 },
              { 52625, 10, -4 },
              { 20985, 10, -4 },
              { 19469, 10, -4 },
              { 12251, 10, -4 },
              { 67565, 10, -4 },
              { 59757, 10, -4 },
              { 68931, 10, -4 }
            },
            y {
              { -6132, 10, -4 },
              { 12624, 10, -4 },
              { 3724, 10, -3 },
              { -64315, 10, -4 },
              { 14834, 10, -4 },
              { 15315, 10, -4 },
              { -21934, 10, -4 },
              { 27317, 10, -4 },
              { 2737, 10, -4 },
              { 7255, 10, -4 },
              { 352, 10, -4 },
              { 13864, 10, -4 },
              { -9796, 10, -4 },
              { 18604, 10, -4 },
              { 12052, 10, -4 },
              { -9321, 10, -4 },
              { 2699, 10, -4 },
              { -23358, 10, -4 },
              { 18698, 10, -4 },
              { 15281, 10, -4 },
              { -30691, 10, -4 },
              { 2244, 10, -4 },
              { 25098, 10, -4 },
              { 5976, 10, -4 },
              { 2718, 10, -3 },
              { 1377, 10, -3 },
              { 5894, 10, -4 },
              { -30218, 10, -4 },
              { -44429, 10, -4 },
              { -43953, 10, -4 },
              { -50951, 10, -4 },
              { 3918, 10, -3 },
              { 47679, 10, -4 },
              { -70916, 10, -4 },
              { 40118, 10, -4 },
              { 10262, 10, -4 },
              { -1272, 10, -4 },
              { -8522, 10, -4 },
              { -1694, 10, -4 },
              { 11628, 10, -4 },
              { 23604, 10, -4 },
              { 27919, 10, -4 },
              { 20401, 10, -4 },
              { 9479, 10, -4 },
              { 21044, 10, -4 },
              { 2628, 10, -4 },
              { 26126, 10, -4 },
              { -24428, 10, -4 },
              { 12205, 10, -4 },
              { -1554, 10, -4 },
              { 32809, 10, -4 },
              { 29898, 10, -4 },
              { -3061, 10, -4 },
              { 5923, 10, -4 },
              { 754, 10, -3 },
              { 17444, 10, -4 },
              { 10984, 10, -4 },
              { -4249, 10, -4 },
              { -25022, 10, -4 },
              { -4927, 10, -3 },
              { -49123, 10, -4 },
              { 19334, 10, -4 },
              { -6234, 10, -4 },
              { 35841, 10, -4 },
              { 45127, 10, -4 },
              { 51263, 10, -4 },
              { 56518, 10, -4 },
              { -70536, 10, -4 },
              { -67106, 10, -4 },
              { -81473, 10, -4 },
              { 36223, 10, -4 },
              { 31735, 10, -4 },
              { 46797, 10, -4 }
            },
            z {
              { -10405, 10, -4 },
              { -17167, 10, -4 },
              { 1549, 10, -4 },
              { 6638, 10, -4 },
              { -3158, 10, -4 },
              { -812, 10, -3 },
              { 637, 10, -4 },
              { 10863, 10, -4 },
              { -7093, 10, -4 },
              { 5617, 10, -4 },
              { -18653, 10, -4 },
              { -11717, 10, -4 },
              { -3943, 10, -4 },
              { 3046, 10, -4 },
              { -20648, 10, -4 },
              { -2085, 10, -4 },
              { -2382, 10, -4 },
              { -1506, 10, -4 },
              { 5616, 10, -4 },
              { -7579, 10, -4 },
              { 1113, 10, -4 },
              { -14026, 10, -4 },
              { 3604, 10, -4 },
              { 13835, 10, -4 },
              { 2992, 10, -4 },
              { 593, 10, -3 },
              { 17213, 10, -4 },
              { -1046, 10, -4 },
              { 3827, 10, -4 },
              { 1666, 10, -4 },
              { 4016, 10, -4 },
              { 17836, 10, -4 },
              { 9413, 10, -4 },
              { 8962, 10, -4 },
              { 5153, 10, -4 },
              { 13521, 10, -4 },
              { 9644, 10, -4 },
              { -16644, 10, -4 },
              { -2804, 10, -3 },
              { -21813, 10, -4 },
              { -12436, 10, -4 },
              { 493, 10, -4 },
              { 12404, 10, -4 },
              { -28436, 10, -4 },
              { -2404, 10, -3 },
              { 7111, 10, -4 },
              { 11041, 10, -4 },
              { 239, 10, -3 },
              { -16053, 10, -4 },
              { -23226, 10, -4 },
              { 1126, 10, -3 },
              { -6125, 10, -4 },
              { 8193, 10, -4 },
              { 22956, 10, -4 },
              { -3041, 10, -4 },
              { 8575, 10, -4 },
              { 26781, 10, -4 },
              { 18036, 10, -4 },
              { -2651, 10, -4 },
              { 5714, 10, -4 },
              { 196, 10, -3 },
              { 11296, 10, -4 },
              { -17904, 10, -4 },
              { 26978, 10, -4 },
              { 20793, 10, -4 },
              { 448, 10, -4 },
              { 15183, 10, -4 },
              { 143, 10, -4 },
              { 17949, 10, -4 },
              { 10804, 10, -4 },
              { 13851, 10, -4 },
              { -1452, 10, -4 },
              { -294, 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 "03967B3A00000001"
              },
              {
                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 { 824152, 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 { 71223, 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 17908402994620851217",
                  "10165383 225 18261406533178899732",
                  "10985338 8 17240778250056075316",
                  "1100329 8 18412259528477883806",
                  "11014199 57 17113540316158042347",
                  "11578080 2 18268718392962259384",
                  "12788726 201 17693631007300158767",
                  "13140716 1 18411693305390221804",
                  "13540713 4 17841730783594277452",
                  "13583140 156 18267020545245984429",
                  "13692114 37 18335703905438279963",
                  "13726171 33 17904765828265426008",
                  "13955234 65 18339642222723032033",
                  "140371 6 16609130509272129895",
                  "14150022 121 17258206896852800384",
                  "14790565 3 18262817266278186559",
                  "15351339 4 17763143185593744991",
                  "15775530 1 18052829327903226988",
                  "15927050 60 18270116945634554334",
                  "16114785 44 18125439967157133339",
                  "17980427 26 18269819969857382205",
                  "18393751 57 18337105778500778041",
                  "19319366 153 18343858918693570825",
                  "21033648 29 18337963405606301601",
                  "21796203 349 17835823901870974363",
                  "22122407 14 18058181531638936873",
                  "23559900 14 18042134154983188349",
                  "23845131 108 18338795740303196033",
                  "244849 19 17628380443344305644",
                  "2747138 104 17401195682484604154",
                  "3178227 256 18338240366930560632",
                  "4015057 19 17687727356626541749",
                  "4058900 60 18342182175782294456",
                  "4403749 210 18190737738212224681",
                  "4408954 87 17982188991559239179",
                  "4616759 239 15962274603381116298",
                  "5309563 4 17472137276752098239",
                  "653340 110 18122907804694377211",
                  "6679774 75 18113896044728233282",
                  "6695519 79 18267890396324077721",
                  "6697151 62 17542762241651117189",
                  "6703917 75 18264233407443835340",
                  "79837 15 18122896805288517297",
                  "86090 222 17461185179145935139",
                  "9658208 31 18267318697311374652",
                  "9777508 108 18194968679907730832",
                  "9896288 288 17762887063855695168"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67688, 10, -2 },
                  { 1241, 10, -2 },
                  { 907, 10, -2 },
                  { 147, 10, -2 },
                  { 1499, 10, -2 },
                  { 1743, 10, -2 },
                  { -3, 10, -1 },
                  { -1986, 10, -2 },
                  { 412, 10, -2 },
                  { -1098, 10, -2 },
                  { 453, 10, -2 },
                  { 62, 10, -2 },
                  { -81, 10, -2 },
                  { 164, 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 { 144792, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3746, 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,
              23,
              10,
              29,
              14,
              7,
              3,
              21,
              4,
              16,
              30,
              18,
              19,
              11,
              25,
              28,
              20,
              24,
              15,
              22,
              27,
              12,
              17,
              6,
              26,
              31,
              9,
              8,
              13,
              5,
              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 {
          "32",
          "1 -0.68",
          "12 0.3",
          "13 -0.18",
          "14 0.3",
          "15 0.3",
          "16 -0.33",
          "17 0.48",
          "19 0.06",
          "2 -0.57",
          "20 0.57",
          "21 -0.15",
          "22 0.28",
          "25 0.69",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.08",
          "32 0.3",
          "34 0.28",
          "4 -0.36",
          "48 0.27",
          "5 -0.66",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.37",
          "63 0.4",
          "7 0.03",
          "8 -0.73",
          "9 0.18"
        }
      },
      {
        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 { 106, 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 {
          "14",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 35 hydrophobe",
          "1 4 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "5 19 23 24 26 27 rings",
          "5 7 13 16 18 21 rings",
          "6 18 21 28 29 30 31 rings",
          "6 5 9 12 13 16 17 rings",
          "6 6 9 10 11 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 2
    }
  }
}