PC-Compounds ::= { { id { id cid 130796 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23 }, aid2 { 9, 12, 12, 18, 13, 46, 15, 47, 16, 48, 21, 49, 23, 10, 14, 19, 20, 10, 11, 24, 25, 26, 17, 27, 28, 13, 29, 15, 30, 17, 23, 16, 31, 18, 32, 22, 21, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 2, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 13, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 21, below 33, 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 }, conformers { { x { { 1062, 10, -4 }, { -20783, 10, -4 }, { -8974, 10, -4 }, { -36236, 10, -4 }, { -53417, 10, -4 }, { -35947, 10, -4 }, { 50788, 10, -4 }, { 30301, 10, -4 }, { 8366, 10, -4 }, { 1887, 10, -3 }, { 1478, 10, -3 }, { -12305, 10, -4 }, { -16888, 10, -4 }, { 34585, 10, -4 }, { -31651, 10, -4 }, { -40228, 10, -4 }, { 27709, 10, -4 }, { -34305, 10, -4 }, { 41986, 10, -4 }, { 25782, 10, -4 }, { -4203, 10, -3 }, { 31449, 10, -4 }, { 47087, 10, -4 }, { 1489, 10, -4 }, { 23143, 10, -4 }, { 14008, 10, -4 }, { 17064, 10, -4 }, { 7652, 10, -4 }, { -12664, 10, -4 }, { -15155, 10, -4 }, { -32991, 10, -4 }, { -40911, 10, -4 }, { -34458, 10, -4 }, { 46236, 10, -4 }, { 38549, 10, -4 }, { 50129, 10, -4 }, { 18956, 10, -4 }, { 34167, 10, -4 }, { 20581, 10, -4 }, { -41648, 10, -4 }, { -52468, 10, -4 }, { 34346, 10, -4 }, { 229, 10, -2 }, { 396, 10, -2 }, { 52856, 10, -4 }, { 334, 10, -4 }, { -45659, 10, -4 }, { -5924, 10, -3 }, { -40975, 10, -4 } }, y { { 2043, 10, -4 }, { 10213, 10, -4 }, { -24336, 10, -4 }, { -26618, 10, -4 }, { -6316, 10, -4 }, { 31732, 10, -4 }, { -7767, 10, -4 }, { 10676, 10, -4 }, { 8893, 10, -4 }, { 18121, 10, -4 }, { -131, 10, -3 }, { -703, 10, -4 }, { -13502, 10, -4 }, { -2028, 10, -4 }, { -16362, 10, -4 }, { -3926, 10, -4 }, { -745, 10, -3 }, { 8197, 10, -4 }, { 20772, 10, -4 }, { 6981, 10, -4 }, { 20972, 10, -4 }, { -19866, 10, -4 }, { -8414, 10, -4 }, { 15231, 10, -4 }, { 24093, 10, -4 }, { 25224, 10, -4 }, { 358, 10, -3 }, { -9353, 10, -4 }, { -225, 10, -3 }, { -12864, 10, -4 }, { -20198, 10, -4 }, { -2073, 10, -4 }, { 6736, 10, -4 }, { 23011, 10, -4 }, { 30231, 10, -4 }, { 17163, 10, -4 }, { -1583, 10, -4 }, { 449, 10, -3 }, { 1538, 10, -3 }, { 23234, 10, -4 }, { 20307, 10, -4 }, { -17166, 10, -4 }, { -26699, 10, -4 }, { -25612, 10, -4 }, { -14011, 10, -4 }, { -22198, 10, -4 }, { -28097, 10, -4 }, { 515, 10, -4 }, { 39762, 10, -4 } }, z { { 201, 10, -3 }, { 133, 10, -3 }, { -52, 10, -4 }, { 10888, 10, -4 }, { -433, 10, -4 }, { -6582, 10, -4 }, { 14155, 10, -4 }, { 5401, 10, -4 }, { -8101, 10, -4 }, { -2072, 10, -4 }, { -17444, 10, -4 }, { -217, 10, -3 }, { 4819, 10, -4 }, { -2046, 10, -4 }, { 2065, 10, -4 }, { 4411, 10, -4 }, { -12358, 10, -4 }, { -2815, 10, -4 }, { 6512, 10, -4 }, { 19699, 10, -4 }, { 325, 10, -4 }, { -20112, 10, -4 }, { 2568, 10, -4 }, { -13873, 10, -4 }, { -10252, 10, -4 }, { 474, 10, -3 }, { -27006, 10, -4 }, { -19592, 10, -4 }, { -13044, 10, -4 }, { 15634, 10, -4 }, { -8125, 10, -4 }, { 1521, 10, -3 }, { -13701, 10, -4 }, { -3344, 10, -4 }, { 10871, 10, -4 }, { 12872, 10, -4 }, { 1976, 10, -3 }, { 26277, 10, -4 }, { 24455, 10, -4 }, { 11033, 10, -4 }, { -2872, 10, -4 }, { -30319, 10, -4 }, { -2066, 10, -3 }, { -15678, 10, -4 }, { -4941, 10, -4 }, { 1787, 10, -4 }, { 8986, 10, -4 }, { 3291, 10, -4 }, { -4392, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001FEEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 627217, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7111, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17560526212853468680", "10646746 165 18410576179969553196", "1100329 8 16539336809681002052", "11370993 70 18342737416295136710", "11405975 8 18410857646272082897", "12107183 9 18044927970520382440", "12236239 1 17240202136053627413", "12403259 415 18342184340851311053", "12403260 363 18409164437552672461", "12507560 40 18341609352115101984", "12553582 1 15357693085303161788", "12596602 18 17168148995986690289", "12633257 1 18337096883590995760", "12670546 56 18261104188570806409", "128620 24 13326856638572987261", "12892183 10 18263637527996584912", "13134695 92 17060056982996910384", "13224815 77 17703796945844873837", "13544592 145 18196944274885907734", "13583140 156 17346306137625994989", "13675066 3 18344148089771257805", "14178342 30 18187363233466849371", "14251757 17 18271249313614347715", "14251764 38 18130790018844403721", "14420673 8 18189896418506498890", "14866123 147 16688533979451037238", "15042514 8 18190183571851876923", "15375358 24 18272651238252941646", "15788980 27 17846776291085482284", "16752209 62 18260550026405237819", "16988056 13 11300610490113473563", "17349148 13 18342734143677548949", "17492 89 18043815496512482283", "1813 80 16370999686004954686", "18186145 218 18200041642249449629", "19784866 140 13840261434690635874", "20600515 1 18335139752693789724", "20645477 70 17346325873090469252", "21033648 29 17988913466433150304", "21065198 57 18410009948840504760", "21065199 12 18339642342776381320", "21065201 7 18335426750681307767", "23402539 116 18412254065479839845", "23557571 272 18412263930487306169", "23559900 14 18200319810291123406", "23598291 2 17386015004252760244", "312423 11 17458921442958458165", "4214541 1 18408884031616870297", "474 4 14117515497652036442", "495365 180 17703780393251729756", "508706 21 18336551521370519495", "5104073 3 18411139159982621032", "59755656 215 18334857161336233519", "602551 16 18260266309218332388", "9709674 26 18342463646647822439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43224, 10, -2 }, { 107, 10, -1 }, { 264, 10, -2 }, { 14, 10, -1 }, { 321, 10, -2 }, { 34, 10, -2 }, { 8, 10, -2 }, { 3, 10, -1 }, { -194, 10, -2 }, { 166, 10, -2 }, { 17, 10, -2 }, { -146, 10, -2 }, { -35, 10, -2 }, { 193, 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 { 887241, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2457, 10, -1 } } } } }, 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, 51, 57, 46, 26, 27, 18, 54, 15, 29, 56, 45, 52, 44, 23, 16, 47, 6, 5, 12, 3, 25, 59, 49, 9, 39, 30, 43, 42, 14, 17, 24, 10, 28, 19, 20, 8, 41, 60, 36, 4, 7, 35, 38, 53, 55, 33, 50, 48, 34, 37, 2, 58, 40, 31, 11, 21, 32, 13, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "11 0.14", "12 0.56", "13 0.28", "14 -0.12", "15 0.28", "16 0.28", "17 -0.28", "18 0.28", "2 -0.56", "21 0.28", "22 0.14", "23 0.5", "3 -0.68", "4 -0.68", "45 0.06", "46 0.4", "47 0.4", "48 0.4", "49 0.4", "5 -0.68", "6 -0.68", "7 -0.57", "8 0.14", "9 0.28" } }, { 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 { 6, 10, 0 } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "3 8 19 20 hydrophobe", "6 2 12 13 15 16 18 rings", "6 8 9 10 11 14 17 rings" } } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }