PC-Compounds ::= {
  {
    id {
      id cid 54703796
    },
    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 {
        f,
        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,
        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,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        24,
        17,
        56,
        16,
        28,
        31,
        8,
        9,
        10,
        11,
        12,
        14,
        16,
        21,
        23,
        13,
        15,
        32,
        11,
        33,
        34,
        12,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        17,
        18,
        41,
        42,
        19,
        20,
        22,
        43,
        44,
        45,
        24,
        46,
        25,
        47,
        22,
        26,
        48,
        28,
        49,
        50,
        27,
        27,
        51,
        52,
        53,
        54,
        55,
        29,
        30,
        57,
        31,
        58,
        59
      },
      order {
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 13,
        bottom 15,
        below 32,
        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 {
              { 781, 10, -3 },
              { 10185, 10, -4 },
              { -12161, 10, -4 },
              { -5733, 10, -3 },
              { 24152, 10, -4 },
              { 50275, 10, -4 },
              { -22654, 10, -4 },
              { 11061, 10, -4 },
              { 25773, 10, -4 },
              { 34916, 10, -4 },
              { 39504, 10, -4 },
              { 48647, 10, -4 },
              { -33, 10, -4 },
              { 63361, 10, -4 },
              { 9225, 10, -4 },
              { -12082, 10, -4 },
              { -41, 10, -4 },
              { 65426, 10, -4 },
              { 9372, 10, -4 },
              { 7382, 10, -4 },
              { -22111, 10, -4 },
              { -11249, 10, -4 },
              { -3455, 10, -3 },
              { 7677, 10, -4 },
              { 5684, 10, -4 },
              { -33739, 10, -4 },
              { 5834, 10, -4 },
              { -45954, 10, -4 },
              { -47493, 10, -4 },
              { -6066, 10, -3 },
              { -66228, 10, -4 },
              { 10857, 10, -4 },
              { 18455, 10, -4 },
              { 24796, 10, -4 },
              { 34336, 10, -4 },
              { 34435, 10, -4 },
              { 40128, 10, -4 },
              { 40044, 10, -4 },
              { 5636, 10, -3 },
              { 49853, 10, -4 },
              { 71185, 10, -4 },
              { 64727, 10, -4 },
              { 5968, 10, -3 },
              { 6287, 10, -3 },
              { 75977, 10, -4 },
              { 10931, 10, -4 },
              { 7243, 10, -4 },
              { -10809, 10, -4 },
              { -37346, 10, -4 },
              { -32264, 10, -4 },
              { 4248, 10, -4 },
              { -42507, 10, -4 },
              { -31414, 10, -4 },
              { -36287, 10, -4 },
              { 4513, 10, -4 },
              { 7861, 10, -4 },
              { -40069, 10, -4 },
              { -65486, 10, -4 },
              { -7589, 10, -3 }
            },
            y {
              { -41682, 10, -4 },
              { 8659, 10, -4 },
              { 2443, 10, -4 },
              { 14108, 10, -4 },
              { 1446, 10, -4 },
              { 13149, 10, -4 },
              { 14454, 10, -4 },
              { -3112, 10, -4 },
              { 15853, 10, -4 },
              { -604, 10, -3 },
              { 20642, 10, -4 },
              { -1259, 10, -4 },
              { 4812, 10, -4 },
              { 17701, 10, -4 },
              { -17984, 10, -4 },
              { 7065, 10, -4 },
              { 988, 10, -3 },
              { 32452, 10, -4 },
              { -23096, 10, -4 },
              { -26555, 10, -4 },
              { 19506, 10, -4 },
              { 17358, 10, -4 },
              { 16867, 10, -4 },
              { -36776, 10, -4 },
              { -40235, 10, -4 },
              { 27339, 10, -4 },
              { -45347, 10, -4 },
              { 7916, 10, -4 },
              { -5749, 10, -4 },
              { -8104, 10, -4 },
              { 429, 10, -3 },
              { -131, 10, -3 },
              { 22149, 10, -4 },
              { 18121, 10, -4 },
              { -4995, 10, -4 },
              { -1674, 10, -3 },
              { 19697, 10, -4 },
              { 31302, 10, -4 },
              { -6783, 10, -4 },
              { -369, 10, -3 },
              { 12086, 10, -4 },
              { 15895, 10, -4 },
              { 38927, 10, -4 },
              { 34884, 10, -4 },
              { 35031, 10, -4 },
              { -16738, 10, -4 },
              { -22733, 10, -4 },
              { 2126, 10, -3 },
              { 27444, 10, -4 },
              { 14922, 10, -4 },
              { -46909, 10, -4 },
              { 20981, 10, -4 },
              { 31574, 10, -4 },
              { 35836, 10, -4 },
              { -55998, 10, -4 },
              { 13198, 10, -4 },
              { -13111, 10, -4 },
              { -1764, 10, -3 },
              { 7645, 10, -4 }
            },
            z {
              { -23842, 10, -4 },
              { -21816, 10, -4 },
              { 19885, 10, -4 },
              { 3003, 10, -4 },
              { 1409, 10, -4 },
              { 5463, 10, -4 },
              { 2858, 10, -4 },
              { 6042, 10, -4 },
              { 3716, 10, -4 },
              { 8009, 10, -4 },
              { -112, 10, -3 },
              { 3162, 10, -4 },
              { -272, 10, -4 },
              { 81, 10, -3 },
              { 3729, 10, -4 },
              { 8463, 10, -4 },
              { -12694, 10, -4 },
              { 3807, 10, -4 },
              { -9249, 10, -4 },
              { 1458, 10, -3 },
              { -10168, 10, -4 },
              { -17765, 10, -4 },
              { 11023, 10, -4 },
              { -11378, 10, -4 },
              { 12452, 10, -4 },
              { -15604, 10, -4 },
              { -527, 10, -4 },
              { 7119, 10, -4 },
              { 677, 10, -3 },
              { 2141, 10, -4 },
              { -8, 10, -4 },
              { 16887, 10, -4 },
              { -1391, 10, -4 },
              { 14434, 10, -4 },
              { 18932, 10, -4 },
              { 5719, 10, -4 },
              { -12046, 10, -4 },
              { 1326, 10, -4 },
              { 8668, 10, -4 },
              { -7484, 10, -4 },
              { 6063, 10, -4 },
              { -9927, 10, -4 },
              { -2885, 10, -4 },
              { 14177, 10, -4 },
              { 2358, 10, -4 },
              { -17895, 10, -4 },
              { 24751, 10, -4 },
              { -27888, 10, -4 },
              { 1057, 10, -3 },
              { 2157, 10, -3 },
              { 20899, 10, -4 },
              { -17024, 10, -4 },
              { -25451, 10, -4 },
              { -9206, 10, -4 },
              { -2186, 10, -4 },
              { -30086, 10, -4 },
              { 9502, 10, -4 },
              { 566, 10, -4 },
              { -348, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342B6B400000001"
              },
              {
                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 { 72133, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 45674, 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 18045768251033693506",
                  "10165383 225 18408886274217838824",
                  "10906281 52 17604452729181366897",
                  "11112662 9 18341332270700024822",
                  "11115154 58 17190921165788360831",
                  "11421498 54 17632015239083900841",
                  "11488393 25 18196086638668755366",
                  "11578080 2 18192148192682437065",
                  "11828422 8 13120011074023174143",
                  "11991303 11 18338801246841595046",
                  "13134695 92 7997673308092604618",
                  "13583140 156 18129650899592687101",
                  "13726171 33 16199326295293390833",
                  "14068700 686 18336827498721026005",
                  "1454969 45 18335979861218030029",
                  "14840074 17 18187643639254874093",
                  "14863182 85 18261971686202357247",
                  "14955137 171 17903339422154294674",
                  "15183329 4 10952058840055943525",
                  "15775530 1 17610052369949899468",
                  "16114785 44 18123464153752868546",
                  "17809404 112 17458633272755649835",
                  "18365409 1 18196370549240011615",
                  "19315958 150 18340211770543168689",
                  "20028762 73 18412263969147228407",
                  "20197701 30 18411420643633635754",
                  "21033648 29 18337939173944500600",
                  "21344244 181 17774455935887203974",
                  "21365058 27 18131074865232993143",
                  "21583282 1 17025167473324816916",
                  "22079108 93 18272364313058132816",
                  "22224240 67 18410009970278632441",
                  "2260408 40 18120406218863801417",
                  "22956985 138 17825664448473636202",
                  "23559900 14 17903346009931772347",
                  "25019877 29 18341617057170062548",
                  "25222932 49 17774994735703496399",
                  "255183 313 18263910181289979920",
                  "350125 39 18336543914888732896",
                  "4258327 124 17970920088259168356",
                  "4403749 210 18263072378751421761",
                  "4461854 278 18196388124568505211",
                  "59755656 215 18335425612499312475",
                  "59755656 520 18342453790104092364",
                  "6086070 43 10231196945765625243",
                  "6442390 28 18409167723002063682",
                  "6669772 16 18272655636790368942",
                  "7399639 24 18261106327274869333"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59814, 10, -2 },
                  { 1278, 10, -2 },
                  { 485, 10, -2 },
                  { 158, 10, -2 },
                  { 229, 10, -2 },
                  { 667, 10, -2 },
                  { -65, 10, -2 },
                  { -1211, 10, -2 },
                  { 315, 10, -2 },
                  { -321, 10, -2 },
                  { -132, 10, -2 },
                  { 38, 10, -2 },
                  { 46, 10, -2 },
                  { 9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1287972, 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 { 3303, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              44,
              32,
              106,
              115,
              59,
              99,
              118,
              98,
              83,
              86,
              37,
              119,
              104,
              102,
              73,
              82,
              33,
              107,
              62,
              101,
              110,
              92,
              95,
              122,
              108,
              50,
              40,
              74,
              111,
              123,
              87,
              103,
              120,
              24,
              69,
              113,
              116,
              35,
              20,
              58,
              112,
              96,
              94,
              114,
              85,
              30,
              45,
              29,
              124,
              91,
              76,
              63,
              77,
              121,
              93,
              26,
              49,
              61,
              55,
              31,
              56,
              117,
              78,
              84,
              39,
              67,
              52,
              80,
              109,
              90,
              68,
              72,
              54,
              57,
              46,
              70,
              21,
              105,
              79,
              64,
              65,
              75,
              71,
              60,
              41,
              81,
              18,
              66,
              47,
              22,
              51,
              89,
              23,
              42,
              88,
              11,
              28,
              97,
              17,
              13,
              27,
              48,
              100,
              7,
              34,
              43,
              4,
              14,
              19,
              12,
              53,
              38,
              25,
              3,
              16,
              15,
              6,
              10,
              36,
              2,
              5,
              8,
              9
            }
          }
        }
      }
    },
    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 -0.19",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "13 -0.12",
          "14 0.27",
          "15 -0.14",
          "16 0.62",
          "17 0.08",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 -0.03",
          "22 -0.15",
          "23 0.48",
          "24 0.19",
          "25 -0.15",
          "26 0.14",
          "27 -0.15",
          "28 -0.04",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.01",
          "4 -0.28",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.81",
          "51 0.15",
          "55 0.15",
          "56 0.45",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.81",
          "7 -0.47",
          "8 0.55",
          "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 { 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 {
          "9",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 cation",
          "5 4 28 29 30 31 rings",
          "6 15 19 20 24 25 27 rings",
          "6 5 6 9 10 11 12 rings",
          "6 7 13 16 17 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 8
    }
  }
}