PC-Compounds ::= {
  {
    id {
      id cid 60190384
    },
    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
      },
      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,
        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,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        21,
        24,
        56,
        26,
        29,
        33,
        10,
        14,
        21,
        17,
        18,
        26,
        15,
        23,
        50,
        26,
        30,
        57,
        10,
        11,
        12,
        13,
        34,
        35,
        15,
        22,
        17,
        36,
        37,
        18,
        38,
        39,
        15,
        24,
        40,
        19,
        20,
        21,
        41,
        42,
        43,
        44,
        45,
        20,
        46,
        47,
        48,
        49,
        23,
        25,
        27,
        51,
        52,
        28,
        53,
        29,
        54,
        29,
        55,
        31,
        32,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      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,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 5,
        top 15,
        bottom 24,
        below 40,
        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
        },
        conformers {
          {
            x {
              { -11111, 10, -4 },
              { -47845, 10, -4 },
              { 45887, 10, -4 },
              { -16538, 10, -4 },
              { -17855, 10, -4 },
              { 30047, 10, -4 },
              { -29709, 10, -4 },
              { 51559, 10, -4 },
              { 1835, 10, -4 },
              { -4685, 10, -4 },
              { -898, 10, -3 },
              { 13368, 10, -4 },
              { 7547, 10, -4 },
              { -28537, 10, -4 },
              { -22421, 10, -4 },
              { -33148, 10, -4 },
              { 25378, 10, -4 },
              { 19986, 10, -4 },
              { -36097, 10, -4 },
              { -34225, 10, -4 },
              { -1973, 10, -3 },
              { -8236, 10, -4 },
              { -21337, 10, -4 },
              { -35104, 10, -4 },
              { 2192, 10, -4 },
              { 42714, 10, -4 },
              { -24447, 10, -4 },
              { -769, 10, -4 },
              { -13903, 10, -4 },
              { 64939, 10, -4 },
              { 64928, 10, -4 },
              { 745, 10, -2 },
              { -30201, 10, -4 },
              { 1953, 10, -4 },
              { -6438, 10, -4 },
              { 16952, 10, -4 },
              { 9743, 10, -4 },
              { -117, 10, -4 },
              { 10295, 10, -4 },
              { -36133, 10, -4 },
              { -41367, 10, -4 },
              { 22682, 10, -4 },
              { 33076, 10, -4 },
              { 23951, 10, -4 },
              { 17604, 10, -4 },
              { -46124, 10, -4 },
              { -28302, 10, -4 },
              { -25272, 10, -4 },
              { -43011, 10, -4 },
              { -39794, 10, -4 },
              { -36607, 10, -4 },
              { -29172, 10, -4 },
              { 12529, 10, -4 },
              { -34879, 10, -4 },
              { 7347, 10, -4 },
              { -51875, 10, -4 },
              { 48465, 10, -4 },
              { 68365, 10, -4 },
              { 74985, 10, -4 },
              { 58311, 10, -4 },
              { 61409, 10, -4 },
              { 84722, 10, -4 },
              { 74575, 10, -4 },
              { 71547, 10, -4 },
              { -30449, 10, -4 },
              { -36133, 10, -4 },
              { -34484, 10, -4 }
            },
            y {
              { 43213, 10, -4 },
              { 6966, 10, -4 },
              { 10709, 10, -4 },
              { -58882, 10, -4 },
              { 22083, 10, -4 },
              { 12496, 10, -4 },
              { -12995, 10, -4 },
              { 3614, 10, -4 },
              { 6012, 10, -4 },
              { 18881, 10, -4 },
              { -466, 10, -3 },
              { 1482, 10, -4 },
              { 9138, 10, -4 },
              { 11915, 10, -4 },
              { -1549, 10, -4 },
              { 37278, 10, -4 },
              { 10935, 10, -4 },
              { 18047, 10, -4 },
              { 32387, 10, -4 },
              { 47056, 10, -4 },
              { 34519, 10, -4 },
              { -18668, 10, -4 },
              { -23586, 10, -4 },
              { 13096, 10, -4 },
              { -27726, 10, -4 },
              { 9076, 10, -4 },
              { -37013, 10, -4 },
              { -41177, 10, -4 },
              { -45744, 10, -4 },
              { -469, 10, -4 },
              { -14911, 10, -4 },
              { 1421, 10, -4 },
              { -62943, 10, -4 },
              { 27526, 10, -4 },
              { 17424, 10, -4 },
              { -8463, 10, -4 },
              { 563, 10, -4 },
              { 13762, 10, -4 },
              { -277, 10, -4 },
              { 13372, 10, -4 },
              { 37387, 10, -4 },
              { 20896, 10, -4 },
              { 7246, 10, -4 },
              { 18993, 10, -4 },
              { 28172, 10, -4 },
              { 28854, 10, -4 },
              { 27176, 10, -4 },
              { 51682, 10, -4 },
              { 53386, 10, -4 },
              { -13568, 10, -4 },
              { 23606, 10, -4 },
              { 8324, 10, -4 },
              { -24443, 10, -4 },
              { -39913, 10, -4 },
              { -48057, 10, -4 },
              { 7877, 10, -4 },
              { 939, 10, -4 },
              { 5906, 10, -4 },
              { -18049, 10, -4 },
              { -16154, 10, -4 },
              { -21717, 10, -4 },
              { -1325, 10, -4 },
              { 11869, 10, -4 },
              { -4717, 10, -4 },
              { -73679, 10, -4 },
              { -58012, 10, -4 },
              { -61588, 10, -4 }
            },
            z {
              { -2175, 10, -4 },
              { 19883, 10, -4 },
              { -17008, 10, -4 },
              { -7228, 10, -4 },
              { 5021, 10, -4 },
              { -168, 10, -4 },
              { 3054, 10, -4 },
              { 4043, 10, -4 },
              { 4652, 10, -4 },
              { 10872, 10, -4 },
              { 3484, 10, -4 },
              { 1407, 10, -3 },
              { -9481, 10, -4 },
              { 6714, 10, -4 },
              { 4594, 10, -4 },
              { -7163, 10, -4 },
              { 13663, 10, -4 },
              { -9225, 10, -4 },
              { -2104, 10, -3 },
              { -18494, 10, -4 },
              { -1175, 10, -4 },
              { 444, 10, -4 },
              { 457, 10, -4 },
              { 20463, 10, -4 },
              { -2521, 10, -4 },
              { -5177, 10, -4 },
              { -2021, 10, -4 },
              { -5038, 10, -4 },
              { -4739, 10, -4 },
              { 381, 10, -4 },
              { -446, 10, -3 },
              { 12092, 10, -4 },
              { -6772, 10, -4 },
              { 10048, 10, -4 },
              { 21615, 10, -4 },
              { 11248, 10, -4 },
              { 24387, 10, -4 },
              { -15826, 10, -4 },
              { -14431, 10, -4 },
              { -1034, 10, -4 },
              { -65, 10, -4 },
              { 17347, 10, -4 },
              { 20423, 10, -4 },
              { -19384, 10, -4 },
              { -5803, 10, -4 },
              { -23111, 10, -4 },
              { -26464, 10, -4 },
              { -22458, 10, -4 },
              { -18868, 10, -4 },
              { 3444, 10, -4 },
              { 23159, 10, -4 },
              { 28341, 10, -4 },
              { -2998, 10, -4 },
              { -1779, 10, -4 },
              { -728, 10, -3 },
              { 28685, 10, -4 },
              { 13279, 10, -4 },
              { -7859, 10, -4 },
              { -7441, 10, -4 },
              { -13102, 10, -4 },
              { 3374, 10, -4 },
              { 929, 10, -3 },
              { 15387, 10, -4 },
              { 20675, 10, -4 },
              { -891, 10, -3 },
              { -14548, 10, -4 },
              { 3218, 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 "03966EB000000001"
              },
              {
                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 { 819873, 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 { 66147, 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 {
                  "10290309 65 18268156349120681150",
                  "10483366 6 18338781404446122015",
                  "105312 117 18262232197333348708",
                  "11763715 3 17828503675232280756",
                  "12160290 23 17986651840008630531",
                  "12788726 201 18187632652607361307",
                  "13540713 4 17611482835189942409",
                  "13690498 29 18193860317169938300",
                  "14659021 117 18192702565770103202",
                  "14856354 85 16733284373458241552",
                  "14866123 147 18271816782042962195",
                  "15042514 8 18339930440482191571",
                  "15230672 131 18266180518826749014",
                  "15361156 5 18116164423457766002",
                  "15439362 3 17472131774271465765",
                  "16628084 112 18410005525162288527",
                  "16728300 4 17822569387443578800",
                  "19958102 18 18340770347607478854",
                  "20600515 1 17985288488666701969",
                  "20771845 38 18270409265272287059",
                  "20775438 99 17478004665892400029",
                  "21033648 29 18270105826139149824",
                  "21703447 108 17910671296400461672",
                  "23559900 14 18131637786192450232",
                  "23569943 247 14188466824986513716",
                  "255183 313 18270982209925296675",
                  "3103668 31 18263912389066902415",
                  "38695281 34 18265614273878349234",
                  "4015057 19 16773497937718869064",
                  "4017518 198 18121778332039740278",
                  "4409770 3 18408595972718915613",
                  "46194498 28 17251443298614439645",
                  "5080951 261 17988626519736526804",
                  "5085150 59 18265317427044796752",
                  "508706 21 18271818929842829326",
                  "5223283 242 17762882665614804591",
                  "5265222 85 18337690650251400540",
                  "6669772 16 18124875651335157461",
                  "6691757 9 18270670979731572800",
                  "70251023 43 17472983281924097619",
                  "9981440 41 18192149296098512409"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63572, 10, -2 },
                  { 1127, 10, -2 },
                  { 796, 10, -2 },
                  { 153, 10, -2 },
                  { 284, 10, -1 },
                  { 1171, 10, -2 },
                  { -1, 10, -1 },
                  { -468, 10, -2 },
                  { -59, 10, -2 },
                  { -132, 10, -1 },
                  { 427, 10, -2 },
                  { -102, 10, -2 },
                  { -13, 10, -1 },
                  { 81, 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 { 136074, 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 { 3511, 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,
              12,
              10,
              22,
              6,
              24,
              16,
              14,
              20,
              23,
              13,
              7,
              19,
              8,
              9,
              11,
              17,
              15,
              25,
              21,
              3,
              18,
              2,
              4,
              5
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.57",
          "10 0.3",
          "11 -0.18",
          "14 0.48",
          "15 -0.33",
          "16 -0.1",
          "17 0.3",
          "18 0.3",
          "19 -0.2",
          "2 -0.68",
          "20 -0.2",
          "21 0.63",
          "23 -0.15",
          "24 0.28",
          "25 -0.15",
          "26 0.69",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 0.3",
          "33 0.28",
          "4 -0.36",
          "41 0.1",
          "46 0.1",
          "47 0.1",
          "48 0.1",
          "49 0.1",
          "5 -0.66",
          "50 0.27",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.4",
          "57 0.37",
          "6 -0.66",
          "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 { 92, 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 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "3 30 31 32 hydrophobe",
          "5 7 11 15 22 23 rings",
          "6 22 23 25 27 28 29 rings",
          "6 5 9 10 11 14 15 rings",
          "6 6 9 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}