PC-Compounds ::= { { id { id cid 54690395 }, 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, 40, 41, 42, 43 }, element { o, o, o, n, n, n, n, c, c, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 22, 23, 24, 24, 25 }, aid2 { 15, 39, 12, 21, 8, 10, 12, 21, 22, 40, 22, 24, 23, 25, 9, 26, 27, 13, 28, 29, 11, 16, 15, 17, 14, 18, 30, 31, 15, 21, 19, 32, 20, 33, 34, 35, 36, 20, 37, 38, 23, 41, 25, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 40, 41, 42, 43 }, conformers { { x { { -7444, 10, -4 }, { 4469, 10, -4 }, { -19976, 10, -4 }, { 21459, 10, -4 }, { -2412, 10, -3 }, { -43941, 10, -4 }, { -58351, 10, -4 }, { 31812, 10, -4 }, { 36785, 10, -4 }, { 25332, 10, -4 }, { 15446, 10, -4 }, { 8126, 10, -4 }, { 47428, 10, -4 }, { -2284, 10, -4 }, { 128, 10, -3 }, { 38824, 10, -4 }, { 19292, 10, -4 }, { 51755, 10, -4 }, { 42462, 10, -4 }, { 32695, 10, -4 }, { -16465, 10, -4 }, { -38023, 10, -4 }, { -451, 10, -2 }, { -57191, 10, -4 }, { -64268, 10, -4 }, { 39978, 10, -4 }, { 27705, 10, -4 }, { 40789, 10, -4 }, { 28245, 10, -4 }, { 56157, 10, -4 }, { 43502, 10, -4 }, { 46939, 10, -4 }, { 12064, 10, -4 }, { 5601, 10, -3 }, { 59367, 10, -4 }, { 43285, 10, -4 }, { 52925, 10, -4 }, { 35475, 10, -4 }, { -5223, 10, -4 }, { -19581, 10, -4 }, { -41109, 10, -4 }, { -61953, 10, -4 }, { -74915, 10, -4 } }, y { { -25, 10, -1 }, { 19902, 10, -4 }, { 5469, 10, -4 }, { 5078, 10, -4 }, { -586, 10, -4 }, { -802, 10, -4 }, { 8769, 10, -4 }, { 15255, 10, -4 }, { 20822, 10, -4 }, { -8139, 10, -4 }, { -17954, 10, -4 }, { 8594, 10, -4 }, { 31674, 10, -4 }, { -2055, 10, -4 }, { -14514, 10, -4 }, { -1158, 10, -3 }, { -30973, 10, -4 }, { 37455, 10, -4 }, { -24524, 10, -4 }, { -34226, 10, -4 }, { 1404, 10, -4 }, { 1678, 10, -4 }, { 6378, 10, -4 }, { 1588, 10, -4 }, { 6288, 10, -4 }, { 11269, 10, -4 }, { 23555, 10, -4 }, { 12912, 10, -4 }, { 25048, 10, -4 }, { 27485, 10, -4 }, { 39743, 10, -4 }, { -449, 10, -3 }, { -38988, 10, -4 }, { 29689, 10, -4 }, { 45177, 10, -4 }, { 42002, 10, -4 }, { -27001, 10, -4 }, { -4433, 10, -3 }, { -29203, 10, -4 }, { -3992, 10, -4 }, { 8589, 10, -4 }, { -403, 10, -4 }, { 8206, 10, -4 } }, z { { -499, 10, -4 }, { -11357, 10, -4 }, { -19482, 10, -4 }, { -5953, 10, -4 }, { 2896, 10, -4 }, { 1622, 10, -3 }, { -5856, 10, -4 }, { -7688, 10, -4 }, { 5612, 10, -4 }, { -215, 10, -3 }, { -44, 10, -3 }, { -8064, 10, -4 }, { 3833, 10, -4 }, { -6209, 10, -4 }, { -2575, 10, -4 }, { -68, 10, -4 }, { 3315, 10, -4 }, { 17216, 10, -4 }, { 3648, 10, -4 }, { 5342, 10, -4 }, { -847, 10, -3 }, { 4368, 10, -4 }, { -6476, 10, -4 }, { 1684, 10, -3 }, { 5997, 10, -4 }, { -13816, 10, -4 }, { -13569, 10, -4 }, { 12035, 10, -4 }, { 1107, 10, -3 }, { -1305, 10, -4 }, { -2463, 10, -4 }, { -134, 10, -3 }, { 4603, 10, -4 }, { 23652, 10, -4 }, { 15723, 10, -4 }, { 22451, 10, -4 }, { 5176, 10, -4 }, { 819, 10, -3 }, { 7979, 10, -4 }, { 11342, 10, -4 }, { -16236, 10, -4 }, { 26361, 10, -4 }, { 6503, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342825B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 786931, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45696, 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 { "10006869 2 18131351865149745249", "10165383 225 18261966240737993476", "10411042 1 17905606601987643782", "10493431 412 18266458900461129380", "11059845 2 13770414932138992085", "11578080 2 18199471137253584506", "12035758 1 18263625335217668698", "12236239 1 17845929641995339223", "12390115 104 18052264183111156340", "12422481 6 17968082184011528424", "12596602 18 18060426845766115625", "12616971 3 18201997686641834383", "13140716 1 18335976562920958650", "13402501 40 17749963145915481435", "13533116 47 18337115579335643769", "13540713 4 17896867786015793117", "13540713 5 18129078173971869342", "13878862 14 18337372865014819997", "13955234 65 18409729530578983450", "14178342 30 18047188837168057182", "14565420 104 18341048639781756504", "14739800 52 17774996920950625192", "14790565 3 17610643168434520508", "14849402 71 18411705387755880200", "14955137 171 18125726677946930422", "15142526 21 17913481617502677800", "15238133 3 17060341769240393395", "15420108 30 18197205052948442630", "15475509 35 16805876291582208202", "15475509 84 18126852590248344169", "15927050 60 18267867362425381718", "17913733 40 18410288155215455312", "18785283 64 18260830410597301374", "1979834 28 18187088385714613804", "20028762 73 18412544276442337599", "20739085 24 18261406506813022653", "21033648 29 17676199153133774501", "21049683 271 18188500065099260302", "21065201 7 16515689888644923335", "21267235 1 18118408341701475934", "21452121 103 18335414664870287616", "22122407 14 18129114342281723033", "22182313 1 17822839905874431732", "23557571 272 16950845791454958253", "23559900 14 17531254898593434511", "23845131 108 18265048209831396290", "239999 70 17386013857596679498", "25147074 1 17987783211503439623", "3178227 256 18335417959880122912", "3411729 13 18410574015743976944", "3421961 26 18261115119188708582", "350125 39 18335423405160442276", "4340502 62 18339365265635263073", "465052 167 18189343376636492567", "5104073 3 18336269019870485523", "5385378 56 18410570717546827224", "58807428 26 18190730016187366160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47696, 10, -2 }, { 1322, 10, -2 }, { 384, 10, -2 }, { 13, 10, -1 }, { 1808, 10, -2 }, { 5, 10, -2 }, { -15, 10, -2 }, { 756, 10, -2 }, { -548, 10, -2 }, { -947, 10, -2 }, { -141, 10, -2 }, { 79, 10, -2 }, { 66, 10, -2 }, { 102, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1027303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 13, 15, 14, 8, 3, 11, 16, 6, 1, 9, 7, 5, 12, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.53", "10 0.12", "11 0.03", "12 0.62", "14 0.03", "15 0.05", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.62", "22 0.43", "23 0.16", "24 0.16", "25 0.16", "3 -0.57", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.48", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 -0.62", "7 -0.62", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 7 acceptor", "6 10 11 16 17 19 20 rings", "6 4 10 11 12 14 15 rings", "6 6 7 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 11 } } }