PC-Compounds ::= { { id { id cid 68546190 }, 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 { 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 16, 16 }, aid2 { 8, 16, 14, 29, 15, 30, 15, 6, 8, 9, 7, 12, 10, 17, 18, 11, 13, 19, 20, 21, 22, 14, 23, 15, 24, 14, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 7, right 12, rtop 24, rbottom 15, parity opposite, type planar } }, 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 { { -7274, 10, -4 }, { -44731, 10, -4 }, { 37434, 10, -4 }, { 40418, 10, -4 }, { -3917, 10, -4 }, { 10682, 10, -4 }, { 15296, 10, -4 }, { -12262, 10, -4 }, { -9289, 10, -4 }, { 19075, 10, -4 }, { -25976, 10, -4 }, { 18384, 10, -4 }, { -23003, 10, -4 }, { -31348, 10, -4 }, { 33121, 10, -4 }, { -16611, 10, -4 }, { 23728, 10, -4 }, { 737, 10, -3 }, { -2932, 10, -4 }, { 10487, 10, -4 }, { 22656, 10, -4 }, { 27037, 10, -4 }, { -32978, 10, -4 }, { 13786, 10, -4 }, { -27129, 10, -4 }, { -10921, 10, -4 }, { -23862, 10, -4 }, { -21405, 10, -4 }, { -48998, 10, -4 }, { 47192, 10, -4 } }, y { { 19713, 10, -4 }, { -6803, 10, -4 }, { 6185, 10, -4 }, { 601, 10, -4 }, { -3328, 10, -4 }, { -2345, 10, -4 }, { -4965, 10, -4 }, { 7689, 10, -4 }, { -15511, 10, -4 }, { -19563, 10, -4 }, { 6521, 10, -4 }, { 1254, 10, -4 }, { -16679, 10, -4 }, { -5663, 10, -4 }, { 2536, 10, -4 }, { 30359, 10, -4 }, { 1494, 10, -4 }, { -2271, 10, -4 }, { -24196, 10, -4 }, { -26183, 10, -4 }, { -21039, 10, -4 }, { -22698, 10, -4 }, { 14702, 10, -4 }, { 3149, 10, -4 }, { -26194, 10, -4 }, { 39133, 10, -4 }, { 28199, 10, -4 }, { 33057, 10, -4 }, { 1751, 10, -4 }, { 7142, 10, -4 } }, z { { 6164, 10, -4 }, { -6528, 10, -4 }, { -19806, 10, -4 }, { 2065, 10, -4 }, { 201, 10, -4 }, { 2534, 10, -4 }, { 16688, 10, -4 }, { 21, 10, -2 }, { -3959, 10, -4 }, { 18825, 10, -4 }, { -161, 10, -4 }, { -791, 10, -3 }, { -6217, 10, -4 }, { -4319, 10, -4 }, { -7494, 10, -4 }, { 7818, 10, -4 }, { 19339, 10, -4 }, { 23789, 10, -4 }, { -5509, 10, -4 }, { 17323, 10, -4 }, { 29066, 10, -4 }, { 11996, 10, -4 }, { 1134, 10, -4 }, { -17596, 10, -4 }, { -946, 10, -3 }, { 11072, 10, -4 }, { 1574, 10, -3 }, { -1655, 10, -4 }, { -4743, 10, -4 }, { -20142, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0415EE8E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 527952, 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 { 35578, 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 { "11578080 2 17754695508180314428", "12119455 92 15502369080138295206", "12236239 1 18186514406421942830", "12553582 1 18270669974583059775", "12592029 89 16153695540569695666", "13380536 127 18339918208319958208", "13538477 17 18336535045390649131", "15375462 175 18201997698962486859", "15375462 189 18333730243253090523", "16752209 62 18342165623404615693", "16945 1 18341347655293620606", "17134986 127 17547868355827502949", "18186145 218 17458914829051661950", "20344682 1 17346601901811349596", "20510252 161 18131069294871244137", "20511035 2 17338139815853903031", "20559304 39 18336812118210608442", "20645476 183 18114176475774507271", "20645477 70 17334757069958935167", "20711985 344 18202002097167065289", "21061003 4 14979687571710698102", "22094290 60 18202009823718213716", "22112679 90 18263638468399406392", "228727 97 18334298681778998960", "23402539 116 18272645744773524972", "23557571 272 17846500327227188576", "23559900 14 18060138709347843934", "23598291 2 17971754363706228474", "23598294 1 18341892931583460225", "2748010 2 17984404494181272745", "474 4 17531253893755476404", "53812653 8 18339361864316349377", "633830 44 17679049056981293380", "6992083 37 17468180151155554690", "7615 1 18116424843502777368", "77492 1 18186798063136447442", "81228 2 18272664432308332385", "88987 49 18056748837004586840", "9981440 41 17469045914137977160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3058, 10, -1 }, { 631, 10, -2 }, { 217, 10, -2 }, { 142, 10, -2 }, { 118, 10, -2 }, { 125, 10, -2 }, { 2, 10, -1 }, { -38, 10, -2 }, { -224, 10, -2 }, { -138, 10, -2 }, { 81, 10, -2 }, { 146, 10, -2 }, { -24, 10, -2 }, { -158, 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 { 633586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1751, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 23, 20, 19, 17, 9, 22, 14, 8, 10, 21, 11, 13, 12, 24, 7, 18, 16, 3, 5, 4, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.08", "15 0.71", "16 0.28", "19 0.15", "2 -0.53", "23 0.15", "24 0.15", "25 0.15", "29 0.45", "3 -0.65", "30 0.5", "4 -0.57", "5 0.03", "6 -0.17", "7 0.14", "8 0.08", "9 -0.15" } }, { 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 { 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "6 5 8 9 11 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }