PC-Compounds ::= { { id { id cid 21287181 }, 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 }, element { cl, cl, cl, p, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 11, 12, 16, 5, 6, 7, 8, 9, 17, 19, 10, 11, 21, 12, 13, 22, 23, 14, 15, 24, 16, 25, 16, 26, 18, 27, 28, 29, 30, 31, 20, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 10, bottom 11, below 21, 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 }, conformers { { x { { -12331, 10, -4 }, { 12686, 10, -4 }, { 51914, 10, -4 }, { -12941, 10, -4 }, { -8957, 10, -4 }, { -25494, 10, -4 }, { -19818, 10, -4 }, { -1815, 10, -4 }, { 1112, 10, -4 }, { 13898, 10, -4 }, { 2975, 10, -4 }, { 19677, 10, -4 }, { 19625, 10, -4 }, { 31479, 10, -4 }, { 31426, 10, -4 }, { 37352, 10, -4 }, { -36332, 10, -4 }, { -46786, 10, -4 }, { -25948, 10, -4 }, { -31719, 10, -4 }, { -2555, 10, -4 }, { 10535, 10, -4 }, { 5768, 10, -4 }, { 15101, 10, -4 }, { 36113, 10, -4 }, { 35869, 10, -4 }, { -32804, 10, -4 }, { -40724, 10, -4 }, { -42536, 10, -4 }, { -50367, 10, -4 }, { -55308, 10, -4 }, { -25755, 10, -4 }, { -31812, 10, -4 }, { -36436, 10, -4 } }, y { { -32448, 10, -4 }, { 14089, 10, -4 }, { 994, 10, -3 }, { 3714, 10, -4 }, { -108, 10, -2 }, { -125, 10, -4 }, { 11297, 10, -4 }, { 11266, 10, -4 }, { -11448, 10, -4 }, { -5815, 10, -4 }, { -25892, 10, -4 }, { 5634, 10, -4 }, { -12499, 10, -4 }, { 10528, 10, -4 }, { -7605, 10, -4 }, { 3908, 10, -4 }, { -7254, 10, -4 }, { -9694, 10, -4 }, { 23326, 10, -4 }, { 29876, 10, -4 }, { -5772, 10, -4 }, { -26645, 10, -4 }, { -32593, 10, -4 }, { -21372, 10, -4 }, { 19509, 10, -4 }, { -12841, 10, -4 }, { -16839, 10, -4 }, { -1495, 10, -4 }, { -15387, 10, -4 }, { -204, 10, -4 }, { -15214, 10, -4 }, { 27299, 10, -4 }, { 25735, 10, -4 }, { 39497, 10, -4 } }, z { { 20526, 10, -4 }, { 22278, 10, -4 }, { -14339, 10, -4 }, { -6466, 10, -4 }, { -467, 10, -4 }, { -15962, 10, -4 }, { 6078, 10, -4 }, { -13162, 10, -4 }, { 9481, 10, -4 }, { 3703, 10, -4 }, { 14119, 10, -4 }, { 8953, 10, -4 }, { -7012, 10, -4 }, { 3356, 10, -4 }, { -12611, 10, -4 }, { -7427, 10, -4 }, { -10264, 10, -4 }, { -20937, 10, -4 }, { 503, 10, -3 }, { 15126, 10, -4 }, { 18064, 10, -4 }, { 22, 10, -1 }, { 5945, 10, -4 }, { -11336, 10, -4 }, { 7383, 10, -4 }, { -21037, 10, -4 }, { -6339, 10, -4 }, { -207, 10, -3 }, { -2927, 10, -3 }, { -25064, 10, -4 }, { -16874, 10, -4 }, { -502, 10, -3 }, { 25146, 10, -4 }, { 1348, 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 "0144D10D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 358168, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 { "10366900 7 18271525402543858926", "121448 382 18260258659638971855", "12173636 292 18116454590404032233", "12788726 201 18129647609926650637", "133893 2 17534607232084261691", "14787075 74 17978488039413366367", "15842332 3 18123175815280911251", "16945 1 18130493236519269154", "18186145 218 18188218580968138326", "19765921 60 18267314122870192816", "20600515 1 17682646843183767625", "20871999 31 17775569710531442948", "21713013 43 16630525150101666972", "23352939 185 16486413329359259712", "23402539 116 18338240371536835836", "23419403 2 17838347628310105418", "23526113 38 18343591737462888786", "23557571 272 17972048204088956366", "23558518 356 18340769333594803073", "23598291 2 18123742055047373439", "25 1 18269567035323143360", "2748010 2 17693088974016498760", "3286 77 18200292369570976150", "394222 165 16734364072285628515", "59755656 520 18114480975907082066", "6049 1 16701721805397806657", "633830 44 18191600665470467166", "6442390 28 18044685055733408691", "7832392 63 17845368843193039009", "81228 2 17606422074502093466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39757, 10, -2 }, { 776, 10, -2 }, { 296, 10, -2 }, { 219, 10, -2 }, { 175, 10, -2 }, { 62, 10, -2 }, { -23, 10, -2 }, { -266, 10, -2 }, { 541, 10, -2 }, { -262, 10, -2 }, { -247, 10, -2 }, { -106, 10, -2 }, { 33, 10, -2 }, { -94, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 763991, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2455, 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, 65, 75, 96, 123, 41, 90, 48, 62, 94, 118, 108, 136, 16, 133, 9, 68, 40, 70, 86, 14, 28, 95, 47, 134, 103, 113, 73, 46, 54, 53, 51, 67, 127, 121, 33, 105, 98, 72, 126, 18, 45, 60, 88, 42, 49, 119, 124, 102, 110, 66, 130, 83, 64, 104, 80, 100, 111, 122, 61, 137, 8, 81, 76, 30, 78, 99, 82, 7, 15, 69, 50, 97, 132, 87, 36, 131, 35, 74, 37, 31, 106, 85, 25, 5, 32, 29, 79, 129, 55, 109, 71, 117, 27, 63, 38, 20, 101, 26, 93, 114, 116, 89, 92, 84, 12, 34, 10, 52, 56, 107, 21, 120, 59, 24, 13, 3, 23, 2, 6, 112, 115, 125, 57, 19, 91, 4, 77, 43, 22, 44, 39, 128, 58, 11, 135, 17 } } } } }, 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 -0.29", "10 -0.14", "11 0.29", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 0.28", "19 -0.07", "2 -0.18", "20 -0.3", "24 0.15", "25 0.15", "26 0.15", "3 -0.18", "32 0.15", "33 0.15", "34 0.15", "4 1.51", "5 -0.55", "6 -0.55", "7 -0.35", "8 -0.7", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 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 { "2", "1 8 acceptor", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }