PC-Compounds ::= { { id { id cid 657262 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 3, 6, 21, 18, 27, 5, 12, 18, 7, 8, 9, 19, 10, 20, 11, 22, 11, 23, 24, 13, 14, 15, 25, 16, 26, 17, 28, 17, 29, 30 }, order { double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -3467, 10, -4 }, { 14672, 10, -4 }, { 12191, 10, -4 }, { -12995, 10, -4 }, { -10856, 10, -4 }, { 24098, 10, -4 }, { 28195, 10, -4 }, { 29553, 10, -4 }, { 37599, 10, -4 }, { 38956, 10, -4 }, { 42979, 10, -4 }, { -23186, 10, -4 }, { -20066, 10, -4 }, { -36472, 10, -4 }, { -30233, 10, -4 }, { -46639, 10, -4 }, { -4352, 10, -3 }, { -807, 10, -4 }, { 2408, 10, -3 }, { 26637, 10, -4 }, { 11161, 10, -4 }, { 40729, 10, -4 }, { 43134, 10, -4 }, { 50296, 10, -4 }, { -9742, 10, -4 }, { -39004, 10, -4 }, { 20144, 10, -4 }, { -27804, 10, -4 }, { -56984, 10, -4 }, { -51436, 10, -4 } }, y { { 40043, 10, -4 }, { 7914, 10, -4 }, { 20235, 10, -4 }, { 8238, 10, -4 }, { 14996, 10, -4 }, { -501, 10, -4 }, { -12265, 10, -4 }, { 2743, 10, -4 }, { -20649, 10, -4 }, { -5641, 10, -4 }, { -17337, 10, -4 }, { -1056, 10, -4 }, { -13799, 10, -4 }, { 2415, 10, -4 }, { -2307, 10, -3 }, { -6857, 10, -4 }, { -19599, 10, -4 }, { 24192, 10, -4 }, { -14974, 10, -4 }, { 11711, 10, -4 }, { 5979, 10, -4 }, { -29758, 10, -4 }, { -3077, 10, -4 }, { -23868, 10, -4 }, { -166, 10, -2 }, { 12316, 10, -4 }, { 26471, 10, -4 }, { -32991, 10, -4 }, { -4155, 10, -4 }, { -26818, 10, -4 } }, z { { 2632, 10, -4 }, { -10561, 10, -4 }, { -52, 10, -2 }, { 5586, 10, -4 }, { -4765, 10, -4 }, { -4545, 10, -4 }, { -10945, 10, -4 }, { 7938, 10, -4 }, { -4958, 10, -4 }, { 13925, 10, -4 }, { 7477, 10, -4 }, { 329, 10, -3 }, { -1451, 10, -4 }, { 5738, 10, -4 }, { -3742, 10, -4 }, { 3445, 10, -4 }, { -1295, 10, -4 }, { -2569, 10, -4 }, { -20639, 10, -4 }, { 13342, 10, -4 }, { -19849, 10, -4 }, { -9976, 10, -4 }, { 23617, 10, -4 }, { 12141, 10, -4 }, { -3383, 10, -4 }, { 9439, 10, -4 }, { -4333, 10, -4 }, { -7432, 10, -4 }, { 5352, 10, -4 }, { -3079, 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 "000A076E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 558037, 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 { 26939, 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 { "10618630 7 18408325466898508462", "11265709 11 18408889533464604160", "12363563 72 18335425668259943378", "12553582 1 18338811068877841247", "12633257 1 17774449278254891226", "12788726 201 18263095343988792496", "13004483 165 18410003312963071128", "13083527 12 18261663870534540012", "13533116 47 18120657092230409523", "13828863 39 16699461338667101640", "14081887 123 18268418041282178786", "14178342 30 18047746006316927290", "14251764 38 11309571600301059683", "14848160 33 18263080071064014815", "15342168 16 10952057749328818915", "15352361 1 18410292514501765550", "15885798 251 18409451371163810225", "17492 89 18196094575990007471", "1798214 55 9943805582004725466", "1813 80 17894917329823753165", "19141452 34 18343302544329519147", "20291156 8 18335140886221679298", "20626108 58 18270389624492024843", "20645477 70 18190179186246597119", "21250096 35 18408884057375780211", "21452121 199 18335698373267227184", "21756936 100 14547303628357162786", "2255824 54 17905052808450531317", "22646028 28 18334576849588985994", "23366157 5 17973728266340839253", "23557571 272 18410848829136546128", "23559900 14 17416710036121851285", "3004659 81 18114185228664278766", "3091708 16 9137491923951970777", "314173 41 18336273439075061443", "5104073 3 18269566108085065795", "6433294 58 17687470478247546579", "7364860 26 18052541263919682769", "8988823 20 17489295443307264681", "90316 7 18339930320412829161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35436, 10, -2 }, { 919, 10, -2 }, { 359, 10, -2 }, { 102, 10, -2 }, { 115, 10, -2 }, { 378, 10, -2 }, { -7, 10, -2 }, { -826, 10, -2 }, { -181, 10, -2 }, { 65, 10, -2 }, { 28, 10, -2 }, { -87, 10, -2 }, { -11, 10, -2 }, { -27, 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 { 7389, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2015, 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 { 1, 77, 28, 106, 23, 70, 93, 45, 108, 83, 109, 60, 22, 27, 57, 68, 97, 121, 71, 31, 104, 124, 72, 55, 30, 116, 103, 120, 111, 84, 63, 115, 99, 101, 81, 114, 89, 65, 91, 105, 9, 40, 76, 56, 5, 19, 123, 86, 43, 32, 98, 127, 113, 96, 37, 38, 29, 75, 12, 6, 64, 21, 49, 2, 62, 51, 110, 61, 92, 74, 11, 13, 24, 118, 4, 102, 117, 88, 8, 119, 36, 79, 125, 47, 85, 48, 46, 18, 126, 80, 100, 69, 52, 82, 90, 112, 87, 73, 107, 10, 122, 95, 33, 7, 67, 58, 41, 66, 16, 34, 53, 17, 42, 14, 15, 78, 35, 54, 26, 44, 94, 3, 39, 20, 50, 25, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.38", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.65", "19 0.15", "2 -0.52", "20 0.15", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.41", "30 0.15", "4 -0.18", "5 -0.21", "6 0.1", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 donor", "6 12 13 14 15 16 17 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }