PC-Compounds ::= { { id { id cid 54738908 }, 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, 44 }, element { o, o, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 39, 12, 4, 12, 17, 5, 6, 7, 10, 8, 13, 9, 14, 9, 15, 16, 11, 12, 18, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 19, 20, 21, 40, 22, 41, 23, 42, 23, 43, 44 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 9011, 10, -4 }, { 17182, 10, -4 }, { -5005, 10, -4 }, { -14483, 10, -4 }, { -9892, 10, -4 }, { -28347, 10, -4 }, { -19327, 10, -4 }, { -37533, 10, -4 }, { -33024, 10, -4 }, { 462, 10, -3 }, { 13434, 10, -4 }, { 8764, 10, -4 }, { -34696, 10, -4 }, { -15413, 10, -4 }, { -52272, 10, -4 }, { -42902, 10, -4 }, { -9887, 10, -4 }, { 2793, 10, -3 }, { 34779, 10, -4 }, { 3478, 10, -3 }, { 48477, 10, -4 }, { 48477, 10, -4 }, { 55327, 10, -4 }, { -33522, 10, -4 }, { -31816, 10, -4 }, { -45486, 10, -4 }, { -9216, 10, -4 }, { -23373, 10, -4 }, { -10048, 10, -4 }, { -54929, 10, -4 }, { -55735, 10, -4 }, { -58491, 10, -4 }, { -40045, 10, -4 }, { -52808, 10, -4 }, { -43988, 10, -4 }, { -15363, 10, -4 }, { -14139, 10, -4 }, { -1256, 10, -4 }, { 18688, 10, -4 }, { 29578, 10, -4 }, { 2958, 10, -3 }, { 5381, 10, -3 }, { 53812, 10, -4 }, { 65992, 10, -4 } }, y { { -2113, 10, -3 }, { 25302, 10, -4 }, { 18542, 10, -4 }, { 7809, 10, -4 }, { -5494, 10, -4 }, { 10278, 10, -4 }, { -15937, 10, -4 }, { -208, 10, -4 }, { -13316, 10, -4 }, { -8029, 10, -4 }, { 2093, 10, -4 }, { 16317, 10, -4 }, { 23859, 10, -4 }, { -30427, 10, -4 }, { 2491, 10, -4 }, { -24569, 10, -4 }, { 32322, 10, -4 }, { -688, 10, -4 }, { -267, 10, -3 }, { -1334, 10, -4 }, { -53, 10, -2 }, { -3963, 10, -4 }, { -5946, 10, -4 }, { 28721, 10, -4 }, { 29898, 10, -4 }, { 24171, 10, -4 }, { -32832, 10, -4 }, { -37827, 10, -4 }, { -3265, 10, -3 }, { 10008, 10, -4 }, { 5576, 10, -4 }, { -5828, 10, -4 }, { -32238, 10, -4 }, { -21941, 10, -4 }, { -2903, 10, -3 }, { 3476, 10, -3 }, { 34947, 10, -4 }, { 39082, 10, -4 }, { -21622, 10, -4 }, { -2193, 10, -4 }, { 193, 10, -4 }, { -6843, 10, -4 }, { -4466, 10, -4 }, { -7993, 10, -4 } }, z { { 1303, 10, -4 }, { -1251, 10, -4 }, { -77, 10, -4 }, { 191, 10, -4 }, { 186, 10, -4 }, { 258, 10, -4 }, { -157, 10, -4 }, { 132, 10, -4 }, { -143, 10, -4 }, { 336, 10, -4 }, { -225, 10, -4 }, { -591, 10, -4 }, { 454, 10, -4 }, { -558, 10, -4 }, { 208, 10, -4 }, { -425, 10, -4 }, { -78, 10, -4 }, { -72, 10, -4 }, { -1206, 10, -3 }, { 12062, 10, -4 }, { -11916, 10, -4 }, { 12207, 10, -4 }, { 217, 10, -4 }, { 10166, 10, -4 }, { -8128, 10, -4 }, { -1148, 10, -4 }, { 8152, 10, -4 }, { 195, 10, -4 }, { -9846, 10, -4 }, { 7734, 10, -4 }, { -9707, 10, -4 }, { 3546, 10, -4 }, { -7707, 10, -4 }, { -4168, 10, -4 }, { 9509, 10, -4 }, { 8997, 10, -4 }, { -9763, 10, -4 }, { 594, 10, -4 }, { 1334, 10, -4 }, { -21597, 10, -4 }, { 21488, 10, -4 }, { -21251, 10, -4 }, { 21654, 10, -4 }, { 331, 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 "03433FDC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 119101, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25394, 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 { "10062212 137 18260267442815229363", "10319926 262 18197474296163893154", "10411042 1 18266741479561238411", "10493431 412 18126292935257460257", "10616163 171 18410576158547717494", "10693767 8 17626367280630504687", "10967382 1 18410575046646676707", "1100329 8 18410294748454225065", "11646440 116 18201729457328356137", "12011746 2 18411133615680721917", "12236239 1 17749109959752471602", "12390115 104 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18200029521572386760", "20775438 99 16690154076018419639", "21033648 29 17346585361992526186", "21065201 7 18341611478276842386", "21267235 1 18410018766788346955", "21279426 13 18125443007977810806", "221490 88 18192157211553764547", "2297311 6 18341622503373235462", "23175994 123 17203611488339812329", "2334 1 18122063366842419849", "23366157 5 17898288557335112036", "23402539 116 18342450456835047807", "23557571 272 18201166459592334508", "23559900 14 18199474273244140662", "2748010 2 18267017447951681453", "3004659 81 18259989297034213934", "335352 9 18410573998827683189", "34934 24 18336540496125991435", "350125 39 18408889529765859253", "484989 97 18263354945767774599", "5104073 3 18339929345713521817", "59755656 215 18339640041006298167", "602551 16 18412542094444736194", "8863177 126 17608102171731062259", "9709674 26 18122344837682288891" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45661, 10, -2 }, { 1035, 10, -2 }, { 297, 10, -2 }, { 87, 10, -2 }, { 62, 10, -1 }, { 69, 10, -2 }, { 1, 10, -2 }, { -263, 10, -2 }, { 7, 10, -2 }, { -307, 10, -2 }, { -5, 10, -2 }, { 109, 10, -2 }, { -8, 10, -2 }, { -2, 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 { 1006063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.53", "10 0.05", "11 -0.01", "12 0.62", "13 0.14", "14 0.14", "15 0.14", "16 0.14", "17 0.3", "18 0.03", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.48", "39 0.45", "4 0.12", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.03", "6 -0.14", "7 -0.14", "8 -0.14", "9 -0.14" } }, { 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 { 1, 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 donor", "1 2 acceptor", "6 18 19 20 21 22 23 rings", "6 3 4 5 10 11 12 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 23, 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 33 } } }