PC-Compounds ::= { { id { id cid 303872 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 10, 13, 17, 6, 7, 8, 11, 12, 34, 9, 22, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 32, 33, 13, 16, 14, 15, 18, 17, 19, 17, 35, 20, 36, 21, 37, 21, 38, 39 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 67056, 10, -4 }, { -17345, 10, -4 }, { -24866, 10, -4 }, { 41367, 10, -4 }, { 4797, 10, -4 }, { 4291, 10, -3 }, { 52933, 10, -4 }, { 28926, 10, -4 }, { 56014, 10, -4 }, { 65797, 10, -4 }, { 16951, 10, -4 }, { -761, 10, -3 }, { -19107, 10, -4 }, { -32768, 10, -4 }, { -34829, 10, -4 }, { -9858, 10, -4 }, { -23371, 10, -4 }, { -43746, 10, -4 }, { -47826, 10, -4 }, { -56695, 10, -4 }, { -58731, 10, -4 }, { 35068, 10, -4 }, { 42832, 10, -4 }, { 53372, 10, -4 }, { 52119, 10, -4 }, { 28815, 10, -4 }, { 28046, 10, -4 }, { 57477, 10, -4 }, { 56049, 10, -4 }, { 66151, 10, -4 }, { 74457, 10, -4 }, { 16911, 10, -4 }, { 17231, 10, -4 }, { 5265, 10, -4 }, { -1768, 10, -4 }, { -42433, 10, -4 }, { -49655, 10, -4 }, { -652, 10, -2 }, { -6882, 10, -3 } }, y { { -5808, 10, -4 }, { 24088, 10, -4 }, { -2857, 10, -3 }, { 271, 10, -3 }, { 833, 10, -3 }, { -7271, 10, -4 }, { 11775, 10, -4 }, { 10196, 10, -4 }, { -14865, 10, -4 }, { 3728, 10, -4 }, { 816, 10, -4 }, { 2628, 10, -4 }, { 12003, 10, -4 }, { 6383, 10, -4 }, { -7354, 10, -4 }, { -10513, 10, -4 }, { -1647, 10, -3 }, { 14955, 10, -4 }, { -12549, 10, -4 }, { 9756, 10, -4 }, { -3969, 10, -4 }, { -14876, 10, -4 }, { -2424, 10, -4 }, { 17512, 10, -4 }, { 18874, 10, -4 }, { 15684, 10, -4 }, { 17686, 10, -4 }, { -21875, 10, -4 }, { -20674, 10, -4 }, { -1441, 10, -4 }, { 10406, 10, -4 }, { -435, 10, -3 }, { -6663, 10, -4 }, { 18425, 10, -4 }, { -17657, 10, -4 }, { 25694, 10, -4 }, { -23215, 10, -4 }, { 1642, 10, -3 }, { -7991, 10, -4 } }, z { { 5314, 10, -4 }, { 184, 10, -3 }, { -3203, 10, -4 }, { -3499, 10, -4 }, { -916, 10, -4 }, { 7176, 10, -4 }, { -3625, 10, -4 }, { -1846, 10, -4 }, { 5314, 10, -4 }, { -5242, 10, -4 }, { -2642, 10, -4 }, { -864, 10, -4 }, { 681, 10, -4 }, { 8, 10, -2 }, { -496, 10, -4 }, { -2091, 10, -4 }, { -2019, 10, -4 }, { 2232, 10, -4 }, { -355, 10, -4 }, { 2364, 10, -4 }, { 1077, 10, -4 }, { 6977, 10, -4 }, { 17024, 10, -4 }, { 5724, 10, -4 }, { -11935, 10, -4 }, { 767, 10, -3 }, { -9826, 10, -4 }, { 13595, 10, -4 }, { -3991, 10, -4 }, { -14909, 10, -4 }, { -474, 10, -3 }, { -12321, 10, -4 }, { 5322, 10, -4 }, { 44, 10, -4 }, { -325, 10, -3 }, { 3257, 10, -4 }, { -1346, 10, -4 }, { 3476, 10, -4 }, { 1185, 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 "0004A30000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 505173, 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 { 45693, 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 { "10299344 5 18260269638461486830", "10411042 1 17980198905820217863", "10595046 47 18335140904050518364", "10968037 39 18333452062125821005", "11315181 36 18060423533893000673", "11524674 6 17132113550078953454", "12107183 9 17687460166452146440", "12166972 35 18040438806415601068", "12236239 1 18113901567485865116", "12516196 113 18060699498769516376", "13167823 11 18334011688333756922", "13288520 33 18412263952246712933", "13533116 47 18261108548463785026", "13551218 46 18336827494040813226", "13862211 1 18412824716220010247", "14251764 18 18411984672029893563", "14341114 176 18411140242862920516", "15042514 8 18265898137237100251", "15183329 4 18410011026877231042", "15250474 111 18336815477382078842", "17834072 33 18334013904658252852", "17844677 252 18411705396113887928", "17857418 61 18409727366031198578", "1813 80 17095529452944261182", "19489759 90 17418377982444545409", "20281389 69 18335138695741262388", "21267235 1 18337397140528347779", "220451 1 18261115175508378790", "22061861 79 14490464258694711186", "2297311 6 18201446873860049660", "23035841 295 18408041809988864160", "23402539 116 18272083907723087381", "23522609 53 18193024619050089644", "23536379 177 18334858307659887352", "23559900 14 18270674389287285256", "3004659 81 18408045100756544254", "335352 9 18411698808023926605", "34797466 226 17846225488302108300", "350125 39 18409729551842803420", "351380 3 17967246490744413690", "3545911 37 18412827980168301868", "4073 2 17969225697948406962", "4214541 1 18410573985563135196", "4325135 7 18259988180764697108", "5104073 3 18270966854884476481", "542803 24 17821729446712504148", "559249 180 18408318869749834811", "59755656 215 18272377438657420686", "59755656 520 17095522915677183883", "6327066 14 17898844648780065949", "67856867 119 18263647428055075132", "7226269 152 18059859441742009913", "9965369 4 18410291372013831442", "999808 66 17822303417889799803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4046, 10, -1 }, { 1719, 10, -2 }, { 198, 10, -2 }, { 69, 10, -2 }, { 1953, 10, -2 }, { 47, 10, -2 }, { -2, 10, -2 }, { 76, 10, -2 }, { -106, 10, -2 }, { -145, 10, -2 }, { 2, 10, -2 }, { 33, 10, -2 }, { 4, 10, -2 }, { -98, 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 { 86624, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2223, 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, 22, 9, 27, 25, 6, 11, 21, 28, 20, 14, 24, 29, 26, 13, 23, 4, 16, 8, 18, 12, 2, 3, 7, 19, 5, 15, 10, 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 { "27", "1 -0.56", "10 0.28", "11 0.37", "12 0.11", "13 0.47", "14 0.09", "15 0.09", "16 -0.14", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.57", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "5 -0.87", "6 0.27", "7 0.27", "8 0.27", "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 { 52, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 1 4 6 7 9 10 rings", "6 12 13 14 15 16 17 rings", "6 14 15 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 3 } } }