PC-Compounds ::= {
  {
    id {
      id cid 70458421
    },
    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,
        74,
        75
      },
      element {
        s,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        35,
        35,
        35
      },
      aid2 {
        33,
        35,
        24,
        34,
        8,
        9,
        10,
        13,
        14,
        18,
        31,
        34,
        70,
        34,
        74,
        75,
        11,
        12,
        36,
        13,
        37,
        38,
        14,
        39,
        40,
        15,
        41,
        42,
        16,
        43,
        44,
        45,
        46,
        47,
        48,
        17,
        49,
        50,
        19,
        51,
        52,
        20,
        53,
        54,
        22,
        23,
        21,
        55,
        56,
        24,
        57,
        58,
        59,
        60,
        61,
        25,
        62,
        26,
        63,
        28,
        27,
        64,
        27,
        65,
        66,
        29,
        30,
        31,
        67,
        32,
        68,
        33,
        33,
        69,
        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,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 11,
        bottom 12,
        below 36,
        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,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { -54407, 10, -4 },
              { -39103, 10, -4 },
              { -52101, 10, -4 },
              { 22451, 10, -4 },
              { 50986, 10, -4 },
              { -54244, 10, -4 },
              { -61208, 10, -4 },
              { 8963, 10, -4 },
              { 30225, 10, -4 },
              { 29313, 10, -4 },
              { 9275, 10, -4 },
              { -518, 10, -4 },
              { 44184, 10, -4 },
              { 43233, 10, -4 },
              { -4131, 10, -4 },
              { -1006, 10, -4 },
              { -9599, 10, -4 },
              { 64931, 10, -4 },
              { -1098, 10, -3 },
              { -22532, 10, -4 },
              { -10989, 10, -4 },
              { 71794, 10, -4 },
              { 71968, 10, -4 },
              { -33878, 10, -4 },
              { 85696, 10, -4 },
              { 85869, 10, -4 },
              { 92732, 10, -4 },
              { -38928, 10, -4 },
              { -44244, 10, -4 },
              { -38364, 10, -4 },
              { -48992, 10, -4 },
              { -43112, 10, -4 },
              { -48426, 10, -4 },
              { -55475, 10, -4 },
              { -39387, 10, -4 },
              { 5283, 10, -4 },
              { 25191, 10, -4 },
              { 31394, 10, -4 },
              { 31027, 10, -4 },
              { 23728, 10, -4 },
              { 16555, 10, -4 },
              { 12008, 10, -4 },
              { 1911, 10, -4 },
              { -10705, 10, -4 },
              { 43334, 10, -4 },
              { 49841, 10, -4 },
              { 48164, 10, -4 },
              { 42374, 10, -4 },
              { -11472, 10, -4 },
              { -272, 10, -3 },
              { -3595, 10, -4 },
              { 895, 10, -3 },
              { -11212, 10, -4 },
              { -1977, 10, -4 },
              { -21056, 10, -4 },
              { -8496, 10, -4 },
              { -25676, 10, -4 },
              { -20656, 10, -4 },
              { -13336, 10, -4 },
              { -18458, 10, -4 },
              { -1211, 10, -4 },
              { 66633, 10, -4 },
              { 6682, 10, -3 },
              { 91042, 10, -4 },
              { 91353, 10, -4 },
              { 103556, 10, -4 },
              { -44287, 10, -4 },
              { -34458, 10, -4 },
              { -42665, 10, -4 },
              { -57574, 10, -4 },
              { -41204, 10, -4 },
              { -36649, 10, -4 },
              { -31114, 10, -4 },
              { -62775, 10, -4 },
              { -64001, 10, -4 }
            },
            y {
              { -2273, 10, -3 },
              { 35777, 10, -4 },
              { -1412, 10, -4 },
              { -984, 10, -4 },
              { -479, 10, -4 },
              { -12918, 10, -4 },
              { -22361, 10, -4 },
              { 4637, 10, -4 },
              { 5409, 10, -4 },
              { 712, 10, -4 },
              { 18571, 10, -4 },
              { -5489, 10, -4 },
              { -775, 10, -4 },
              { -5638, 10, -4 },
              { 2603, 10, -3 },
              { -19405, 10, -4 },
              { 29142, 10, -4 },
              { -1501, 10, -4 },
              { -28877, 10, -4 },
              { 3734, 10, -3 },
              { -42524, 10, -4 },
              { -8701, 10, -4 },
              { 4685, 10, -4 },
              { 30634, 10, -4 },
              { -9714, 10, -4 },
              { 367, 10, -3 },
              { -3528, 10, -4 },
              { 17509, 10, -4 },
              { 8328, 10, -4 },
              { 14379, 10, -4 },
              { -3983, 10, -4 },
              { 2069, 10, -4 },
              { -7112, 10, -4 },
              { -1123, 10, -3 },
              { -29532, 10, -4 },
              { 5696, 10, -4 },
              { 4069, 10, -4 },
              { 16192, 10, -4 },
              { 11237, 10, -4 },
              { -3952, 10, -4 },
              { 25203, 10, -4 },
              { 17779, 10, -4 },
              { -6545, 10, -4 },
              { -1427, 10, -4 },
              { -11132, 10, -4 },
              { 4914, 10, -4 },
              { -3574, 10, -4 },
              { -16547, 10, -4 },
              { 20308, 10, -4 },
              { 35489, 10, -4 },
              { -18323, 10, -4 },
              { -23987, 10, -4 },
              { 19798, 10, -4 },
              { 347, 10, -2 },
              { -24592, 10, -4 },
              { -30053, 10, -4 },
              { 39662, 10, -4 },
              { 47013, 10, -4 },
              { -41711, 10, -4 },
              { -4903, 10, -3 },
              { -47351, 10, -4 },
              { -13765, 10, -4 },
              { 10461, 10, -4 },
              { -15344, 10, -4 },
              { 8513, 10, -4 },
              { -4316, 10, -4 },
              { 11365, 10, -4 },
              { 21331, 10, -4 },
              { -69, 10, -4 },
              { -21762, 10, -4 },
              { -39914, 10, -4 },
              { -23869, 10, -4 },
              { -29271, 10, -4 },
              { -22692, 10, -4 },
              { -30486, 10, -4 }
            },
            z {
              { 20703, 10, -4 },
              { -9407, 10, -4 },
              { -29087, 10, -4 },
              { 1255, 10, -4 },
              { 62, 10, -4 },
              { -8653, 10, -4 },
              { -28522, 10, -4 },
              { 656, 10, -4 },
              { 1194, 10, -3 },
              { -11613, 10, -4 },
              { -594, 10, -3 },
              { -6067, 10, -4 },
              { 13046, 10, -4 },
              { -1129, 10, -3 },
              { -6157, 10, -4 },
              { 369, 10, -4 },
              { 7855, 10, -4 },
              { -493, 10, -4 },
              { -6298, 10, -4 },
              { 8039, 10, -4 },
              { 422, 10, -4 },
              { 9286, 10, -4 },
              { -10825, 10, -4 },
              { 454, 10, -4 },
              { 8733, 10, -4 },
              { -1138, 10, -3 },
              { -16, 10, -2 },
              { 5273, 10, -4 },
              { -3784, 10, -4 },
              { 18855, 10, -4 },
              { 739, 10, -4 },
              { 23379, 10, -4 },
              { 14321, 10, -4 },
              { -22522, 10, -4 },
              { 28252, 10, -4 },
              { 10938, 10, -4 },
              { 21594, 10, -4 },
              { 10361, 10, -4 },
              { -1417, 10, -3 },
              { -19799, 10, -4 },
              { -1155, 10, -4 },
              { -16532, 10, -4 },
              { -1671, 10, -3 },
              { -5758, 10, -4 },
              { 1658, 10, -3 },
              { 20532, 10, -4 },
              { -20861, 10, -4 },
              { -10401, 10, -4 },
              { -11927, 10, -4 },
              { -11541, 10, -4 },
              { 10976, 10, -4 },
              { -17, 10, -4 },
              { 13312, 10, -4 },
              { 13458, 10, -4 },
              { -5771, 10, -4 },
              { -16907, 10, -4 },
              { 18257, 10, -4 },
              { 3204, 10, -4 },
              { 11074, 10, -4 },
              { -4232, 10, -4 },
              { -551, 10, -4 },
              { 17392, 10, -4 },
              { -18459, 10, -4 },
              { 16328, 10, -4 },
              { -19407, 10, -4 },
              { -2031, 10, -4 },
              { -1414, 10, -3 },
              { 26216, 10, -4 },
              { 3403, 10, -3 },
              { -4894, 10, -4 },
              { 31148, 10, -4 },
              { 37191, 10, -4 },
              { 21128, 10, -4 },
              { -38539, 10, -4 },
              { -23131, 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 "04331C3500000003"
              },
              {
                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 { 987519, 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 { 60947, 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 {
                  "100830 39 18408609166874318834",
                  "10462385 53 17418098702708424246",
                  "10670039 82 18341887489627787079",
                  "10815517 723 18130784598727058095",
                  "11007060 377 18412538838616913488",
                  "11135926 11 17385725751174692145",
                  "12106331 60 18408882940768673201",
                  "12645989 146 18059285595155923767",
                  "13692115 27 17974843175168395726",
                  "13782708 43 17989205911420745366",
                  "14068700 675 18059565941247370525",
                  "14856354 85 18341334478250061198",
                  "15183329 4 18342172280878718374",
                  "15328829 1 17749391486316340790",
                  "18608769 82 17989485195895940068",
                  "21792965 169 18261403269594410206",
                  "21796203 349 18122096275167108137",
                  "4403749 210 18336261258901757532",
                  "49967989 163 18041575692954054410",
                  "9953998 17 16774082864908699353"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69247, 10, -2 },
                  { 2313, 10, -2 },
                  { 395, 10, -2 },
                  { 225, 10, -2 },
                  { 5371, 10, -2 },
                  { 42, 10, -2 },
                  { -44, 10, -2 },
                  { -666, 10, -2 },
                  { -19, 10, -1 },
                  { -753, 10, -2 },
                  { 6, 10, -1 },
                  { -491, 10, -2 },
                  { -126, 10, -2 },
                  { -6, 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 { 1411531, 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 { 4033, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              178,
              49,
              24,
              148,
              20,
              138,
              139,
              77,
              107,
              19,
              141,
              44,
              150,
              144,
              60,
              98,
              1,
              159,
              41,
              88,
              68,
              174,
              36,
              118,
              97,
              82,
              57,
              142,
              74,
              63,
              2,
              14,
              84,
              180,
              85,
              90,
              69,
              177,
              131,
              175,
              52,
              136,
              155,
              106,
              21,
              110,
              158,
              163,
              135,
              103,
              146,
              56,
              172,
              179,
              34,
              43,
              55,
              29,
              35,
              137,
              51,
              92,
              130,
              116,
              129,
              45,
              164,
              124,
              123,
              65,
              11,
              61,
              119,
              149,
              168,
              75,
              128,
              96,
              162,
              102,
              25,
              70,
              152,
              30,
              53,
              48,
              132,
              8,
              95,
              33,
              115,
              80,
              5,
              154,
              147,
              28,
              143,
              10,
              112,
              104,
              167,
              4,
              22,
              120,
              76,
              108,
              94,
              176,
              101,
              173,
              7,
              126,
              153,
              79,
              42,
              86,
              83,
              38,
              54,
              109,
              50,
              89,
              67,
              134,
              151,
              32,
              170,
              64,
              23,
              47,
              166,
              145,
              71,
              161,
              171,
              125,
              165,
              169,
              114,
              58,
              40,
              140,
              156,
              26,
              99,
              160,
              16,
              18,
              93,
              27,
              17,
              133,
              15,
              100,
              66,
              72,
              87,
              73,
              37,
              59,
              117,
              105,
              91,
              157,
              121,
              62,
              31,
              127,
              78,
              113,
              9,
              122,
              6,
              81,
              12,
              46,
              111,
              13,
              39
            }
          }
        }
      }
    },
    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 -0.33",
          "10 0.27",
          "13 0.37",
          "14 0.37",
          "18 0.1",
          "2 -0.57",
          "20 0.06",
          "22 -0.15",
          "23 -0.15",
          "24 0.42",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.09",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.12",
          "32 -0.15",
          "33 0.1",
          "34 0.69",
          "35 0.23",
          "4 -0.81",
          "5 -0.84",
          "6 -0.55",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.8",
          "70 0.37",
          "74 0.37",
          "75 0.37",
          "8 0.27",
          "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 { 152, 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 {
          "12",
          "1 2 acceptor",
          "1 21 hydrophobe",
          "1 3 acceptor",
          "1 35 hydrophobe",
          "1 4 cation",
          "1 5 cation",
          "1 6 donor",
          "1 7 donor",
          "4 11 15 17 20 hydrophobe",
          "6 18 22 23 25 26 27 rings",
          "6 28 29 30 31 32 33 rings",
          "6 4 5 9 10 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 6
    }
  }
}