PC-Compounds ::= { { id { id cid 3041939 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 11, 16, 33, 16, 5, 9, 10, 17, 6, 18, 19, 11, 12, 8, 13, 14, 15, 16, 20, 21, 22, 23, 24, 25, 26, 13, 14, 27, 28, 29, 30, 31, 32 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 15, bottom 16, below 20, 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 }, conformers { { x { { 13452, 10, -4 }, { -46991, 10, -4 }, { -26834, 10, -4 }, { 36595, 10, -4 }, { 29667, 10, -4 }, { 14626, 10, -4 }, { -12926, 10, -4 }, { -27741, 10, -4 }, { 33584, 10, -4 }, { 51726, 10, -4 }, { 6682, 10, -4 }, { 9033, 10, -4 }, { -7173, 10, -4 }, { -4823, 10, -4 }, { -35372, 10, -4 }, { -33505, 10, -4 }, { 3306, 10, -3 }, { 32614, 10, -4 }, { 33438, 10, -4 }, { -30209, 10, -4 }, { 39554, 10, -4 }, { 3596, 10, -3 }, { 23099, 10, -4 }, { 54117, 10, -4 }, { 55885, 10, -4 }, { 56797, 10, -4 }, { 15199, 10, -4 }, { -13458, 10, -4 }, { -9138, 10, -4 }, { -31286, 10, -4 }, { -3474, 10, -3 }, { -45991, 10, -4 }, { -50487, 10, -4 } }, y { { 25832, 10, -4 }, { -5632, 10, -4 }, { -3044, 10, -4 }, { -2916, 10, -4 }, { 3063, 10, -4 }, { 1712, 10, -4 }, { -1482, 10, -4 }, { -3192, 10, -4 }, { -17832, 10, -4 }, { -817, 10, -4 }, { 11559, 10, -4 }, { -9708, 10, -4 }, { 9953, 10, -4 }, { -11312, 10, -4 }, { 7758, 10, -4 }, { -3941, 10, -4 }, { 2282, 10, -4 }, { 13534, 10, -4 }, { -195, 10, -3 }, { -12839, 10, -4 }, { -22053, 10, -4 }, { -23454, 10, -4 }, { -19584, 10, -4 }, { 9835, 10, -4 }, { -5961, 10, -4 }, { -4641, 10, -4 }, { -17424, 10, -4 }, { 17647, 10, -4 }, { -20273, 10, -4 }, { 893, 10, -3 }, { 1746, 10, -3 }, { 5261, 10, -4 }, { -6036, 10, -4 } }, z { { -656, 10, -3 }, { -8708, 10, -4 }, { -18739, 10, -4 }, { -5977, 10, -4 }, { 6428, 10, -4 }, { 6071, 10, -4 }, { 5801, 10, -4 }, { 567, 10, -3 }, { -7656, 10, -4 }, { -4966, 10, -4 }, { 396, 10, -4 }, { 11616, 10, -4 }, { 258, 10, -4 }, { 11481, 10, -4 }, { 13397, 10, -4 }, { -8513, 10, -4 }, { -14972, 10, -4 }, { 7795, 10, -4 }, { 15459, 10, -4 }, { 10317, 10, -4 }, { -15819, 10, -4 }, { 1436, 10, -4 }, { -10235, 10, -4 }, { -4093, 10, -4 }, { 3765, 10, -4 }, { -13887, 10, -4 }, { 16138, 10, -4 }, { -417, 10, -3 }, { 15859, 10, -4 }, { 23495, 10, -4 }, { 8344, 10, -4 }, { 14382, 10, -4 }, { -17865, 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 "002E6A9300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 355484, 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 { 30505, 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 { "11206711 2 17968651623148909045", "11769659 78 17275098418794988542", "11796584 16 16702302364838519807", "12236239 1 18202286909850310273", "12251169 10 12031782582698745962", "12500047 106 16630527280816811105", "12670546 177 18114182003038480950", "13167823 11 17275105033092051742", "13288520 33 17060341820421187479", "13583140 156 15553870097319444250", "13760787 19 16988848258874180738", "13760787 5 17968097482357788002", "14250199 8 18337110176066734445", "14289901 80 16988551455043237634", "14350558 41 17203612605126183062", "14350574 20 18188214311770801891", "14911166 2 18186237346523757106", "14943859 89 14923942353441078320", "14993402 34 18408038524265055650", "15375358 24 18335143120221663490", "15848700 24 18410853257316568504", "15848702 151 18272374148210999814", "16945 1 18114176440955352465", "17834072 33 16917067793823122176", "18186145 218 18114462348333161121", "19026448 4 16630518527393802962", "19026448 5 17346602988533040392", "200 152 17846501422353905298", "20233049 118 17167855374979558036", "20281475 54 17917430861479603422", "20645477 70 18335978782822549085", "20671657 53 18334287660903746196", "20871999 31 18187369787998425964", "21029758 11 18408041827506765592", "21069387 34 18131074869490757366", "21256008 61 18341891913507223652", "21637258 2 16988271006848677062", "22485316 2 17489590026450361594", "22713019 99 18412825798103557674", "232386 152 16200147737568255421", "23402539 116 18337673023415304516", "23493267 7 15502372331297014009", "23557571 272 14620250593329787521", "23559900 14 16415468363895352578", "25 1 17676479528055414707", "3060560 45 18261940916687721087", "3286 77 17560796607347234138", "4175511 318 17095246929473426602", "449060 23 18342460296610150576", "465052 167 14548730767930937325", "4990 188 18334010605537989007", "58051976 100 17561363972210582757", "58807428 26 10591758749758453004", "633830 44 18334303045428881040", "7364860 26 18267592492876257080", "76465 3 18129658583204595398", "81228 2 16020809376732585907", "83771 10 18130507453187982036", "9981440 41 17335606996029900193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3194, 10, -1 }, { 835, 10, -2 }, { 167, 10, -2 }, { 133, 10, -2 }, { 118, 10, -2 }, { 89, 10, -2 }, { -22, 10, -2 }, { -164, 10, -2 }, { -257, 10, -2 }, { 103, 10, -2 }, { -15, 10, -2 }, { -96, 10, -2 }, { -22, 10, -2 }, { -9, 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 { 643699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1882, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 24, 11, 14, 7, 20, 4, 17, 2, 22, 15, 9, 23, 6, 19, 25, 21, 18, 13, 8, 1, 16, 5, 12, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.18", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "16 0.66", "2 -0.65", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "33 0.5", "5 0.14", "6 -0.14", "7 -0.14", "8 0.2" } }, { 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 { 4, 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 { "6", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 16 anion", "3 4 9 10 hydrophobe", "6 6 7 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 1 } } }