PC-Compounds ::= {
  {
    id {
      id cid 49851483
    },
    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
      },
      element {
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        34
      },
      aid2 {
        18,
        24,
        32,
        33,
        8,
        18,
        50,
        18,
        19,
        51,
        25,
        26,
        29,
        27,
        28,
        33,
        12,
        13,
        14,
        12,
        15,
        16,
        35,
        13,
        15,
        17,
        36,
        14,
        16,
        17,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        20,
        21,
        22,
        52,
        23,
        53,
        24,
        54,
        24,
        55,
        27,
        56,
        57,
        28,
        58,
        59,
        60,
        61,
        62,
        63,
        30,
        64,
        65,
        31,
        66,
        67,
        32,
        68,
        69,
        70,
        71,
        34,
        72,
        73,
        74
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -47407, 10, -4 },
              { 16413, 10, -4 },
              { 120836, 10, -4 },
              { -57272, 10, -4 },
              { -34819, 10, -4 },
              { 74645, 10, -4 },
              { 102159, 10, -4 },
              { -70666, 10, -4 },
              { -90012, 10, -4 },
              { -94514, 10, -4 },
              { -8505, 10, -3 },
              { -75754, 10, -4 },
              { -80238, 10, -4 },
              { -70812, 10, -4 },
              { -99352, 10, -4 },
              { -89937, 10, -4 },
              { -94417, 10, -4 },
              { -46442, 10, -4 },
              { -218, 10, -2 },
              { -113, 10, -2 },
              { -19457, 10, -4 },
              { 1541, 10, -4 },
              { -6617, 10, -4 },
              { 3882, 10, -4 },
              { 84313, 10, -4 },
              { 81183, 10, -4 },
              { 95978, 10, -4 },
              { 92735, 10, -4 },
              { 63391, 10, -4 },
              { 51274, 10, -4 },
              { 39361, 10, -4 },
              { 27349, 10, -4 },
              { 115871, 10, -4 },
              { 124935, 10, -4 },
              { -93526, 10, -4 },
              { -101211, 10, -4 },
              { -85037, 10, -4 },
              { -75667, 10, -4 },
              { -69354, 10, -4 },
              { -76775, 10, -4 },
              { -80241, 10, -4 },
              { -64186, 10, -4 },
              { -67151, 10, -4 },
              { -99616, 10, -4 },
              { -1096, 10, -2 },
              { -83426, 10, -4 },
              { -100018, 10, -4 },
              { -91131, 10, -4 },
              { -104578, 10, -4 },
              { -55632, 10, -4 },
              { -3574, 10, -3 },
              { -13008, 10, -4 },
              { -27057, 10, -4 },
              { 9366, 10, -4 },
              { -4837, 10, -4 },
              { 88158, 10, -4 },
              { 79456, 10, -4 },
              { 84996, 10, -4 },
              { 74197, 10, -4 },
              { 1032, 10, -2 },
              { 92479, 10, -4 },
              { 88991, 10, -4 },
              { 97813, 10, -4 },
              { 60433, 10, -4 },
              { 66055, 10, -4 },
              { 48498, 10, -4 },
              { 53551, 10, -4 },
              { 42082, 10, -4 },
              { 36533, 10, -4 },
              { 29892, 10, -4 },
              { 24834, 10, -4 },
              { 122807, 10, -4 },
              { 123721, 10, -4 },
              { 135352, 10, -4 }
            },
            y {
              { -2307, 10, -4 },
              { -15084, 10, -4 },
              { -4308, 10, -4 },
              { 181, 10, -4 },
              { -4348, 10, -4 },
              { 4851, 10, -4 },
              { 6761, 10, -4 },
              { 2748, 10, -4 },
              { -6568, 10, -4 },
              { 7734, 10, -4 },
              { 18142, 10, -4 },
              { -9254, 10, -4 },
              { 4998, 10, -4 },
              { 15364, 10, -4 },
              { -4309, 10, -4 },
              { 6049, 10, -4 },
              { 20274, 10, -4 },
              { -2201, 10, -4 },
              { -7077, 10, -4 },
              { -895, 10, -3 },
              { -7894, 10, -4 },
              { -11642, 10, -4 },
              { -10586, 10, -4 },
              { -1246, 10, -3 },
              { 11899, 10, -4 },
              { -6243, 10, -4 },
              { 17349, 10, -4 },
              { -1116, 10, -4 },
              { -55, 10, -4 },
              { -258, 10, -3 },
              { -7632, 10, -4 },
              { -10586, 10, -4 },
              { 4685, 10, -4 },
              { 14167, 10, -4 },
              { -15142, 10, -4 },
              { 9303, 10, -4 },
              { 27102, 10, -4 },
              { -18367, 10, -4 },
              { -11349, 10, -4 },
              { 1343, 10, -3 },
              { -3788, 10, -4 },
              { 14395, 10, -4 },
              { 24029, 10, -4 },
              { -13296, 10, -4 },
              { -2569, 10, -4 },
              { 4514, 10, -4 },
              { 7972, 10, -4 },
              { 28974, 10, -4 },
              { 22447, 10, -4 },
              { 88, 10, -4 },
              { -3911, 10, -4 },
              { -8398, 10, -4 },
              { -6565, 10, -4 },
              { -1331, 10, -3 },
              { -11212, 10, -4 },
              { 5185, 10, -4 },
              { 20353, 10, -4 },
              { -13673, 10, -4 },
              { -11392, 10, -4 },
              { 22063, 10, -4 },
              { 25051, 10, -4 },
              { 5404, 10, -4 },
              { -9548, 10, -4 },
              { 7539, 10, -4 },
              { -9053, 10, -4 },
              { 6682, 10, -4 },
              { -10017, 10, -4 },
              { -1672, 10, -3 },
              { -242, 10, -4 },
              { -18409, 10, -4 },
              { -1345, 10, -4 },
              { 24504, 10, -4 },
              { 12835, 10, -4 },
              { 12016, 10, -4 }
            },
            z {
              { 10299, 10, -4 },
              { 9487, 10, -4 },
              { -12738, 10, -4 },
              { -10457, 10, -4 },
              { -941, 10, -3 },
              { 3272, 10, -4 },
              { -4482, 10, -4 },
              { -5635, 10, -4 },
              { 7756, 10, -4 },
              { -12514, 10, -4 },
              { 8401, 10, -4 },
              { 2639, 10, -4 },
              { -1755, 10, -3 },
              { 3279, 10, -4 },
              { -4255, 10, -4 },
              { 16554, 10, -4 },
              { -3609, 10, -4 },
              { -195, 10, -3 },
              { -4603, 10, -4 },
              { -13594, 10, -4 },
              { 9123, 10, -4 },
              { -886, 10, -3 },
              { 13859, 10, -4 },
              { 4867, 10, -4 },
              { 11816, 10, -4 },
              { -3821, 10, -4 },
              { 3554, 10, -4 },
              { -12414, 10, -4 },
              { 11216, 10, -4 },
              { 2262, 10, -4 },
              { 10385, 10, -4 },
              { 15, 10, -2 },
              { -5908, 10, -4 },
              { 1529, 10, -4 },
              { 13603, 10, -4 },
              { -21043, 10, -4 },
              { 14709, 10, -4 },
              { -349, 10, -3 },
              { 11275, 10, -4 },
              { -23674, 10, -4 },
              { -24137, 10, -4 },
              { 11944, 10, -4 },
              { -239, 10, -3 },
              { -10538, 10, -4 },
              { -752, 10, -4 },
              { 25248, 10, -4 },
              { 20425, 10, -4 },
              { -9426, 10, -4 },
              { -93, 10, -4 },
              { -20478, 10, -4 },
              { -19528, 10, -4 },
              { -24316, 10, -4 },
              { 16692, 10, -4 },
              { -16201, 10, -4 },
              { 24561, 10, -4 },
              { 1961, 10, -3 },
              { 16836, 10, -4 },
              { 3313, 10, -4 },
              { -10489, 10, -4 },
              { 10251, 10, -4 },
              { -3428, 10, -4 },
              { -20403, 10, -4 },
              { -17208, 10, -4 },
              { 18577, 10, -4 },
              { 16911, 10, -4 },
              { -2929, 10, -4 },
              { -5448, 10, -4 },
              { 15897, 10, -4 },
              { 17986, 10, -4 },
              { -5746, 10, -4 },
              { -387, 10, -3 },
              { -1322, 10, -4 },
              { 12312, 10, -4 },
              { -1046, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F8AC5B00000002"
              },
              {
                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 { 879266, 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 { 73483, 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 {
                  "10054150 59 10228716512202472860",
                  "106641 1 15213018250240859322",
                  "11061554 47 18186799163039044060",
                  "11315181 36 18335978689847031265",
                  "11408170 108 9439134169294601920",
                  "11409948 35 18201723896132490310",
                  "11966995 178 18040436586840083350",
                  "12013929 94 18341613767990952287",
                  "12089408 11 18410285900394788579",
                  "12498461 61 8358252635926377777",
                  "12522641 33 18131632266484774702",
                  "12559415 86 17846228709047298228",
                  "12664476 115 17313100865483206860",
                  "13553643 46 16805319973179819245",
                  "13740195 50 15213020457674578188",
                  "14150022 121 16950835908988788461",
                  "14251764 46 16056881334210014494",
                  "14344974 52 18343018934806809802",
                  "14428016 248 18335139790999802533",
                  "15061470 23 18113334202448579556",
                  "15065858 18 9511462204358668610",
                  "15219723 13 14273723038382593080",
                  "15247644 1 10519987076073276820",
                  "15326923 82 11167938075099874322",
                  "155225 1 18187081759191485852",
                  "15706992 2 18333736814072881939",
                  "15773216 30 17560527184076261182",
                  "15890870 6 15554449600794171828",
                  "16992610 120 18131631192373327990",
                  "1754911 235 17846495941479691920",
                  "19315958 150 16950561056857111074",
                  "19841028 212 9006795193114648488",
                  "20105231 36 13829841453478744901",
                  "20501277 279 17385439921043042668",
                  "21026386 80 18342745082938776375",
                  "21362267 2 18341035416031859968",
                  "21362267 313 16516233030061554184",
                  "21792961 116 15267344033316904715",
                  "21895431 317 10591773069543642084",
                  "232437 2 10879993562705832802",
                  "23576562 1 16772646980311998521",
                  "24771293 8 17603584115148346503",
                  "3092352 35 18272647956988293455",
                  "3991529 128 17676211273341618364",
                  "42767 2 16630808798885593724",
                  "4339292 15 12391515282748284490",
                  "44389302 135 11602812493900632448",
                  "5028188 123 18343017826383936295",
                  "5719381 82 11815896760651647832",
                  "59521270 166 13901914388939432665",
                  "59521660 218 17774729653515155310",
                  "59682541 35 15574714694398210835",
                  "6081469 158 16272209683093973352",
                  "6126387 218 12540691505972684119",
                  "6673363 416 18273496758732927401",
                  "9663363 56 14056716847391506031",
                  "9937071 3 9439406848156996440"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66217, 10, -2 },
                  { 5459, 10, -2 },
                  { 153, 10, -2 },
                  { 14, 10, -1 },
                  { 9797, 10, -2 },
                  { 54, 10, -2 },
                  { -4, 10, -2 },
                  { 2557, 10, -2 },
                  { -898, 10, -2 },
                  { -58, 10, -2 },
                  { 18, 10, -2 },
                  { -109, 10, -2 },
                  { -6, 10, -2 },
                  { 58, 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 { 1401428, 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 { 3632, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              54,
              5,
              57,
              105,
              145,
              142,
              65,
              64,
              30,
              61,
              15,
              147,
              16,
              92,
              43,
              29,
              45,
              68,
              32,
              86,
              70,
              78,
              50,
              109,
              11,
              118,
              131,
              101,
              91,
              93,
              33,
              128,
              83,
              75,
              96,
              80,
              127,
              35,
              44,
              115,
              72,
              20,
              94,
              124,
              130,
              133,
              39,
              21,
              82,
              56,
              51,
              31,
              24,
              106,
              47,
              125,
              114,
              108,
              36,
              102,
              27,
              117,
              143,
              62,
              59,
              73,
              28,
              10,
              113,
              55,
              48,
              34,
              84,
              42,
              25,
              53,
              87,
              3,
              120,
              18,
              146,
              6,
              129,
              98,
              111,
              23,
              52,
              139,
              37,
              144,
              69,
              90,
              134,
              67,
              103,
              77,
              4,
              141,
              49,
              95,
              74,
              22,
              126,
              116,
              38,
              121,
              71,
              1,
              123,
              100,
              140,
              13,
              119,
              132,
              40,
              26,
              97,
              41,
              19,
              58,
              110,
              76,
              99,
              88,
              12,
              85,
              17,
              89,
              104,
              135,
              66,
              107,
              136,
              112,
              63,
              60,
              9,
              122,
              7,
              8,
              14,
              46,
              79,
              137,
              81,
              138
            }
          }
        }
      }
    },
    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 {
          "29",
          "1 -0.57",
          "18 0.69",
          "19 0.12",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 0.27",
          "26 0.27",
          "27 0.3",
          "28 0.3",
          "29 0.27",
          "3 -0.57",
          "32 0.28",
          "33 0.57",
          "34 0.06",
          "4 -0.73",
          "5 -0.55",
          "50 0.37",
          "51 0.37",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.81",
          "7 -0.66",
          "8 0.3"
        }
      },
      {
        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 { 134, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 cation",
          "6 19 20 21 22 23 24 rings",
          "6 6 7 25 26 27 28 rings",
          "6 8 10 11 13 14 17 rings",
          "6 8 9 10 12 13 15 rings",
          "6 8 9 11 12 14 16 rings",
          "6 9 10 11 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}