PC-Compounds ::= { { id { id cid 5771238 }, 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 }, element { n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 10, 11, 7, 8, 12, 5, 12, 15, 15, 16, 19, 15, 19, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 14, 34, 35, 13, 16, 36, 17, 37, 18, 20, 38, 39, 40, 41, 42, 21, 22, 23, 43, 24, 44, 25, 45, 25, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 37, right 17, rtop 38, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { -7543, 10, -4 }, { 18933, 10, -4 }, { 32858, 10, -4 }, { 56395, 10, -4 }, { 23451, 10, -4 }, { 437, 10, -2 }, { 7486, 10, -4 }, { 16514, 10, -4 }, { -4795, 10, -4 }, { 4037, 10, -4 }, { -19504, 10, -4 }, { 31384, 10, -4 }, { 42244, 10, -4 }, { -31583, 10, -4 }, { 45187, 10, -4 }, { 55023, 10, -4 }, { -38867, 10, -4 }, { 67307, 10, -4 }, { 30488, 10, -4 }, { -5087, 10, -3 }, { -53036, 10, -4 }, { -59784, 10, -4 }, { -64407, 10, -4 }, { -71153, 10, -4 }, { -73464, 10, -4 }, { 9481, 10, -4 }, { 544, 10, -3 }, { 15278, 10, -4 }, { 2503, 10, -3 }, { -1312, 10, -3 }, { -3237, 10, -4 }, { 5994, 10, -4 }, { 2017, 10, -4 }, { -21542, 10, -4 }, { -17979, 10, -4 }, { 42089, 10, -4 }, { -34335, 10, -4 }, { -35943, 10, -4 }, { 65043, 10, -4 }, { 71367, 10, -4 }, { 74835, 10, -4 }, { 25784, 10, -4 }, { -46151, 10, -4 }, { -5813, 10, -3 }, { -66186, 10, -4 }, { -78209, 10, -4 }, { -82311, 10, -4 } }, y { { -1767, 10, -3 }, { -1021, 10, -3 }, { 8545, 10, -4 }, { 8919, 10, -4 }, { 16966, 10, -4 }, { 27365, 10, -4 }, { -4572, 10, -4 }, { -23199, 10, -4 }, { -431, 10, -3 }, { -22538, 10, -4 }, { -17417, 10, -4 }, { -4667, 10, -4 }, { -11075, 10, -4 }, { -13052, 10, -4 }, { 1514, 10, -3 }, { -3345, 10, -4 }, { -2236, 10, -4 }, { -10429, 10, -4 }, { 27981, 10, -4 }, { 2344, 10, -4 }, { -1924, 10, -4 }, { 10838, 10, -4 }, { 2412, 10, -4 }, { 15174, 10, -4 }, { 10961, 10, -4 }, { 5529, 10, -4 }, { -10774, 10, -4 }, { -30821, 10, -4 }, { -26252, 10, -4 }, { -676, 10, -4 }, { 2951, 10, -4 }, { -16028, 10, -4 }, { -32599, 10, -4 }, { -27524, 10, -4 }, { -11022, 10, -4 }, { -21263, 10, -4 }, { -19501, 10, -4 }, { 3758, 10, -4 }, { -20631, 10, -4 }, { -4879, 10, -4 }, { -10803, 10, -4 }, { 36769, 10, -4 }, { -8385, 10, -4 }, { 14197, 10, -4 }, { -822, 10, -4 }, { 21831, 10, -4 }, { 14348, 10, -4 } }, z { { -5234, 10, -4 }, { 2226, 10, -4 }, { -1506, 10, -4 }, { 339, 10, -3 }, { -6532, 10, -4 }, { -5922, 10, -4 }, { 9368, 10, -4 }, { -4042, 10, -4 }, { 247, 10, -4 }, { -12871, 10, -4 }, { -13642, 10, -4 }, { 2906, 10, -4 }, { 7521, 10, -4 }, { -5892, 10, -4 }, { -1229, 10, -4 }, { 7489, 10, -4 }, { -9085, 10, -4 }, { 12635, 10, -4 }, { -896, 10, -3 }, { -1889, 10, -4 }, { 11119, 10, -4 }, { -8255, 10, -4 }, { 17936, 10, -4 }, { -1437, 10, -4 }, { 11658, 10, -4 }, { 13129, 10, -4 }, { 18194, 10, -4 }, { 3754, 10, -4 }, { -1025, 10, -3 }, { 6372, 10, -4 }, { -7843, 10, -4 }, { -21499, 10, -4 }, { -16738, 10, -4 }, { -174, 10, -2 }, { -2244, 10, -3 }, { 11174, 10, -4 }, { 2404, 10, -4 }, { -17679, 10, -4 }, { 15834, 10, -4 }, { 21144, 10, -4 }, { 4706, 10, -4 }, { -13109, 10, -4 }, { 16472, 10, -4 }, { -18458, 10, -4 }, { 28152, 10, -4 }, { -6322, 10, -4 }, { 1697, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00580FE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68562, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40744, 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 { "10 15 18259708904526528603", "10319926 262 16877668946594282463", "105312 117 16559030511029468319", "11089746 13 16988835090631156003", "12107183 9 18409720751739780506", "12236239 1 18342731957850606810", "12422481 6 18113333128833525437", "12596602 18 18113622292212762753", "12616971 3 18408598188605405919", "13167372 99 18410854356358749913", "13668630 136 11602824584153624337", "13782708 43 15502918745932184514", "13785724 45 18122904227520285346", "14251764 75 18120383304485887100", "15183329 4 18060704991642323709", "15238133 3 17989203776320910810", "15348495 7 17822297915788559043", "15419008 145 18188761730880271200", "15475509 35 15936956463055491248", "1577012 14 18341048613832247140", "16760501 71 18335144219717629413", "17810953 82 18411420626506488180", "18335252 114 18340759373370153132", "20715895 44 18272369780519520598", "21150785 3 13110955431800067147", "21298829 104 18340200916723110968", "21774942 28 15984829190190297274", "22122407 14 18336838541224187425", "249057 25 18267571584574300255", "2748736 6 18131351904141372417", "2838139 119 18410003339244597613", "312425 54 16732985306627587977", "3178227 256 17967247577645654314", "34797466 226 14117505563804189155", "397830 11 17677061238927171035", "4340502 62 17676489419365675931", "44880568 143 14405190564660255881", "5104073 3 18116704300219477058", "5364581 5 17969233390303541801", "5385378 56 18059294257936641614", "57724786 102 17968658349616301732", "59682541 52 15410625731148314397", "6058803 2 18049991497008771558", "6608658 132 16630523983010201361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4846, 10, -1 }, { 1991, 10, -2 }, { 252, 10, -2 }, { 131, 10, -2 }, { 1907, 10, -2 }, { 75, 10, -2 }, { -21, 10, -2 }, { 895, 10, -2 }, { -742, 10, -2 }, { -254, 10, -2 }, { 111, 10, -2 }, { 103, 10, -2 }, { -17, 10, -2 }, { -161, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1042255, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 259, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 37, 47, 22, 18, 46, 39, 4, 48, 5, 29, 42, 13, 45, 38, 30, 12, 6, 16, 21, 27, 3, 19, 41, 20, 34, 10, 36, 44, 31, 8, 35, 33, 7, 24, 2, 9, 43, 14, 28, 25, 17, 40, 11, 32, 15, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.81", "10 0.27", "11 0.41", "12 0.07", "13 -0.14", "14 -0.29", "15 0.31", "16 0.37", "17 -0.18", "18 0.06", "19 0.37", "2 -0.84", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 0.6", "36 0.15", "37 0.15", "38 0.15", "4 -0.58", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.71", "6 -0.57", "7 0.37", "8 0.37", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 cation", "1 2 cation", "1 4 acceptor", "4 3 4 6 15 cation", "5 3 5 6 15 19 rings", "6 1 2 7 8 9 10 rings", "6 20 21 22 23 24 25 rings", "6 3 4 12 13 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }