PC-Compounds ::= { { id { id cid 2724387 }, 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 { s, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 19, 11, 14, 12, 27, 13, 29, 15, 31, 11, 16, 17, 16, 20, 30, 17, 18, 19, 20, 20, 32, 33, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 28, 19 }, order { 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, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 6, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 15, below 24, 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 }, conformers { { x { { -44291, 10, -4 }, { 22263, 10, -4 }, { 12604, 10, -4 }, { 34292, 10, -4 }, { 41789, 10, -4 }, { 136, 10, -4 }, { -17527, 10, -4 }, { -12854, 10, -4 }, { -39781, 10, -4 }, { -35682, 10, -4 }, { 12248, 10, -4 }, { 18595, 10, -4 }, { 3303, 10, -3 }, { 3517, 10, -3 }, { 40229, 10, -4 }, { -12727, 10, -4 }, { -449, 10, -4 }, { -2063, 10, -3 }, { -35028, 10, -4 }, { -31389, 10, -4 }, { 9599, 10, -4 }, { 17889, 10, -4 }, { 4001, 10, -3 }, { 41844, 10, -4 }, { 33205, 10, -4 }, { 49925, 10, -4 }, { 13713, 10, -4 }, { 8413, 10, -4 }, { 43534, 10, -4 }, { -11639, 10, -4 }, { 33119, 10, -4 }, { -29133, 10, -4 }, { -45556, 10, -4 } }, y { { -22287, 10, -4 }, { -4215, 10, -4 }, { 21498, 10, -4 }, { 22948, 10, -4 }, { -23921, 10, -4 }, { -3858, 10, -4 }, { 12611, 10, -4 }, { -21603, 10, -4 }, { 4092, 10, -4 }, { 26765, 10, -4 }, { 3998, 10, -4 }, { 9394, 10, -4 }, { 11087, 10, -4 }, { -1026, 10, -4 }, { -13234, 10, -4 }, { 354, 10, -4 }, { -17306, 10, -4 }, { -1048, 10, -3 }, { -8791, 10, -4 }, { 13975, 10, -4 }, { 11976, 10, -4 }, { 2138, 10, -4 }, { 11856, 10, -4 }, { 1173, 10, -4 }, { -16493, 10, -4 }, { -11246, 10, -4 }, { 28007, 10, -4 }, { -23441, 10, -4 }, { 2348, 10, -3 }, { 20646, 10, -4 }, { -25565, 10, -4 }, { 34268, 10, -4 }, { 29079, 10, -4 } }, z { { 485, 10, -3 }, { -9831, 10, -4 }, { 13356, 10, -4 }, { -2955, 10, -4 }, { -5746, 10, -4 }, { -127, 10, -3 }, { -3847, 10, -4 }, { 3117, 10, -4 }, { -941, 10, -4 }, { -5938, 10, -4 }, { -3524, 10, -4 }, { 9202, 10, -4 }, { 4889, 10, -4 }, { -4133, 10, -4 }, { 3424, 10, -4 }, { -1508, 10, -4 }, { 1587, 10, -4 }, { 117, 10, -3 }, { 1539, 10, -4 }, { -3441, 10, -4 }, { -10567, 10, -4 }, { 17388, 10, -4 }, { 13274, 10, -4 }, { -12543, 10, -4 }, { 1116, 10, -3 }, { 8083, 10, -4 }, { 6219, 10, -4 }, { 2481, 10, -4 }, { -5937, 10, -4 }, { -5785, 10, -4 }, { -9835, 10, -4 }, { -7846, 10, -4 }, { -5936, 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 "0029922300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 568499, 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 { 76306, 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 18124877021318785736", "10498660 4 18260258677256873149", "10608611 8 18412260674675112528", "10646746 165 18409446972864020148", "1100329 8 16539330212727228016", "11405975 8 18340489980336743561", "12403259 226 18412541050530260817", "12403259 415 18412826888919703921", "12403260 363 18411408510430061199", "12507560 40 18411978087765784080", "13134695 92 17417799601011525544", "13140716 1 18341615871485099977", "13464514 151 17981887441377157701", "13675066 3 18272642433638692994", "14866123 147 16830664540623012914", "15196674 1 18410012143310141699", "15219456 202 18343300396339358436", "15442244 35 18410011005560637112", "17492 89 18409167735634621922", "17804303 29 18409452466195958414", "18186145 218 18273224070678191016", "19049666 15 18412823611927975696", "19591789 44 18409729556169646707", "200 152 17561358483374286447", "20510252 161 18339081592146941521", "20645477 70 17988654016560468838", "21065198 57 18410011009438782167", "21065199 12 18411133671151319240", "221490 88 18411142441548617898", "22182937 141 18270970038220555697", "23402539 116 18268142240379688055", "23559900 14 18342173311712612606", "3004659 81 18043257834708768334", "3286 77 18412542128145241022", "335352 9 18194119620686813732", "350125 39 18408891711292442251", "4214541 1 18408886217654613900", "495365 180 17560221596962199816", "5104073 3 18411138043275072483", "59755656 215 18262516984157008399", "69090 78 18201435943189536423", "77779 3 18408605868049050996", "81228 2 18044088184328743059", "9709674 26 18337113457464160962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36706, 10, -2 }, { 88, 10, -1 }, { 272, 10, -2 }, { 84, 10, -2 }, { 14, 10, -2 }, { 29, 10, -2 }, { -11, 10, -2 }, { -16, 10, -1 }, { 16, 10, -2 }, { 65, 10, -2 }, { -3, 10, -2 }, { -31, 10, -2 }, { 15, 10, -2 }, { 116, 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 { 786308, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2063, 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, 7, 13, 9, 16, 2, 6, 15, 1, 11, 5, 4, 14, 8, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.38", "10 -0.85", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 -0.07", "17 0.04", "18 0.14", "19 0.68", "2 -0.56", "20 0.55", "27 0.4", "28 0.15", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "33 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.53", "8 -0.57", "9 -0.66" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 donor", "3 6 8 17 cation", "4 7 9 10 20 cation", "5 2 11 12 13 14 rings", "5 6 8 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }