PC-Compounds ::= { { id { id cid 13000765 }, 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 }, element { cl, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 16, 3, 4, 6, 9, 5, 10, 7, 8, 9, 11, 10, 12, 13, 14, 15, 19, 16, 20, 17, 21, 18, 22, 17, 23, 18, 24, 25 }, order { single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { -38239, 10, -4 }, { 7363, 10, -4 }, { 20713, 10, -4 }, { -879, 10, -4 }, { -13335, 10, -4 }, { 3479, 10, -4 }, { 15282, 10, -4 }, { -10825, 10, -4 }, { 25965, 10, -4 }, { -18794, 10, -4 }, { 17011, 10, -4 }, { -16905, 10, -4 }, { 39481, 10, -4 }, { -3275, 10, -3 }, { 30637, 10, -4 }, { -30828, 10, -4 }, { 41369, 10, -4 }, { -38746, 10, -4 }, { 9261, 10, -4 }, { -11018, 10, -4 }, { 47756, 10, -4 }, { -39038, 10, -4 }, { 33137, 10, -4 }, { 51557, 10, -4 }, { -49591, 10, -4 } }, y { { -29161, 10, -4 }, { 15673, 10, -4 }, { 17518, 10, -4 }, { 26492, 10, -4 }, { 24724, 10, -4 }, { 2445, 10, -4 }, { -4615, 10, -4 }, { 44, 10, -4 }, { 5184, 10, -4 }, { 11659, 10, -4 }, { -18465, 10, -4 }, { -12533, 10, -4 }, { 1236, 10, -4 }, { 10403, 10, -4 }, { -22096, 10, -4 }, { -13615, 10, -4 }, { -1272, 10, -3 }, { -2174, 10, -4 }, { -25969, 10, -4 }, { -21626, 10, -4 }, { 8211, 10, -4 }, { 19277, 10, -4 }, { -32704, 10, -4 }, { -16574, 10, -4 }, { -2886, 10, -4 } }, z { { -13, 10, -4 }, { 3, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 13, 10, -4 }, { 13, 10, -4 }, { 13, 10, -4 }, { -5, 10, -4 }, { 5, 10, -4 }, { 21, 10, -4 }, { 4, 10, -4 }, { -17, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { -15, 10, -4 }, { -8, 10, -4 }, { 36, 10, -4 }, { 3, 10, -4 }, { -3, 10, -3 }, { -11, 10, -4 }, { 5, 10, -4 }, { -26, 10, -4 }, { -16, 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 "00C6603D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 62442, 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 { 2565, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18412547587133394982", "10618630 7 18409167701321524894", "10967382 1 18122344850282367106", "1100329 8 16680628460813828371", "11578080 2 17345167052517986737", "11806522 49 18336264630324055638", "12032990 46 18411140259425468267", "12553582 1 18410291402237169715", "13140716 1 18413107251409961059", "138480 1 15240040535020806849", "14178342 30 18193544589649901688", "14790565 3 17761219108141777468", "15196674 1 18410575101996123782", "15352361 1 18410854395309088495", "15375462 189 18187083905989643858", "15442244 35 18266741268743350450", "15536298 74 18342737416664018490", "16945 1 18338516339721985472", "17804303 29 18341616962369577253", "1813 80 17530689800834352333", "19107657 46 18411699863615378798", "19141452 34 18413393116492146411", "19591789 44 16534276414782992636", "200 152 18059565902270417991", "20281475 54 18410296925411683277", "20291156 8 18411136965386194207", "20510252 161 18056195761144211753", "20645477 70 17902782304597493255", "21267235 1 18410583872240409315", "21501502 16 18410017640857757068", "21634736 98 18408047307858213438", "221490 88 18263931101463931051", "23184049 29 18338517439186036630", "2334 1 18410856607063985775", "23402539 116 18334849515983313950", "23463225 33 18411139125585672812", "23557571 272 18058173830270963780", "23559900 14 18340480063694950912", "2748010 2 18411412934040563309", "2871803 45 18335698330053563374", "3312278 4 18410575063204086257", "335352 9 18194683670389343549", "34934 24 18410847742119410187", "5104073 3 18412825793597341418", "54173680 148 18338798905493425011", "7364860 26 18268991062644051048", "8809292 202 18334017180985245779", "9709674 26 18270120089334681518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35238, 10, -2 }, { 749, 10, -2 }, { 291, 10, -2 }, { 6, 10, -1 }, { 45, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 409, 10, -2 }, { 0, 10, 0 }, { -114, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 793911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, 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 { "24", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 0.15", "2 0.77", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.71", "4 -0.2", "5 -0.18", "6 -0.2", "8 0.05", "9 0.29" } }, { 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 { 0, 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 3 acceptor", "5 2 3 6 7 9 rings", "6 2 4 5 6 8 10 rings", "6 7 9 11 13 15 17 rings", "6 8 10 12 14 16 18 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 1 } } }