PC-Compounds ::= { { id { id cid 5702040 }, 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, 45 }, element { o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 18, 20, 5, 11, 16, 4, 6, 7, 9, 5, 8, 21, 10, 22, 11, 23, 24, 12, 25, 26, 13, 27, 28, 14, 15, 14, 29, 30, 31, 32, 13, 33, 34, 35, 36, 17, 18, 37, 38, 39, 40, 19, 41, 19, 42, 43, 44, 45 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 9, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 8, bottom 5, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 2, top 10, bottom 4, below 22, parity counterclockwise, type tetrahedral } }, 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, 45 }, conformers { { x { { 4175, 10, -3 }, { -22113, 10, -4 }, { -77, 10, -2 }, { -17628, 10, -4 }, { -17717, 10, -4 }, { -11821, 10, -4 }, { -8065, 10, -4 }, { -31761, 10, -4 }, { 6398, 10, -4 }, { -3902, 10, -4 }, { -13663, 10, -4 }, { -22109, 10, -4 }, { -31351, 10, -4 }, { 7935, 10, -4 }, { 1799, 10, -3 }, { -24319, 10, -4 }, { 20804, 10, -4 }, { 30712, 10, -4 }, { 32125, 10, -4 }, { 54437, 10, -4 }, { -13951, 10, -4 }, { -25135, 10, -4 }, { -4373, 10, -4 }, { -2124, 10, -3 }, { -232, 10, -3 }, { -3222, 10, -4 }, { -38055, 10, -4 }, { -36617, 10, -4 }, { -2515, 10, -4 }, { -3736, 10, -4 }, { -18353, 10, -4 }, { -3908, 10, -4 }, { -2644, 10, -3 }, { -21428, 10, -4 }, { -27929, 10, -4 }, { -41456, 10, -4 }, { 17287, 10, -4 }, { -15015, 10, -4 }, { -29392, 10, -4 }, { -30881, 10, -4 }, { 22018, 10, -4 }, { 41677, 10, -4 }, { 62082, 10, -4 }, { 5563, 10, -3 }, { 56225, 10, -4 } }, y { { -10647, 10, -4 }, { 17384, 10, -4 }, { -7805, 10, -4 }, { -2104, 10, -4 }, { 1328, 10, -3 }, { -2877, 10, -4 }, { -23335, 10, -4 }, { -8101, 10, -4 }, { -2228, 10, -4 }, { 18485, 10, -4 }, { 12345, 10, -4 }, { -29394, 10, -4 }, { -23284, 10, -4 }, { 10298, 10, -4 }, { -9033, 10, -4 }, { 31758, 10, -4 }, { 15404, 10, -4 }, { -3806, 10, -4 }, { 8382, 10, -4 }, { -4722, 10, -4 }, { -4719, 10, -4 }, { 17145, 10, -4 }, { -5939, 10, -4 }, { -7558, 10, -4 }, { -27715, 10, -4 }, { -26672, 10, -4 }, { -4082, 10, -4 }, { -5316, 10, -4 }, { 28953, 10, -4 }, { 18322, 10, -4 }, { 14617, 10, -4 }, { 17355, 10, -4 }, { -28076, 10, -4 }, { -40212, 10, -4 }, { -2611, 10, -3 }, { -27358, 10, -4 }, { -18495, 10, -4 }, { 37521, 10, -4 }, { 34001, 10, -4 }, { 35408, 10, -4 }, { 24968, 10, -4 }, { 13013, 10, -4 }, { -11496, 10, -4 }, { 483, 10, -3 }, { -3815, 10, -4 } }, z { { 5174, 10, -4 }, { 6339, 10, -4 }, { 2221, 10, -4 }, { -8313, 10, -4 }, { -7146, 10, -4 }, { 16375, 10, -4 }, { 1552, 10, -4 }, { -7263, 10, -4 }, { -677, 10, -4 }, { -11689, 10, -4 }, { 17179, 10, -4 }, { 201, 10, -3 }, { -8416, 10, -4 }, { -7048, 10, -4 }, { 3488, 10, -4 }, { 7581, 10, -4 }, { -9462, 10, -4 }, { 1084, 10, -4 }, { -5431, 10, -4 }, { 2445, 10, -4 }, { -18365, 10, -4 }, { -14271, 10, -4 }, { 23837, 10, -4 }, { 19465, 10, -4 }, { 9802, 10, -4 }, { -773, 10, -3 }, { -15296, 10, -4 }, { 2157, 10, -4 }, { -8781, 10, -4 }, { -22678, 10, -4 }, { 26838, 10, -4 }, { 17286, 10, -4 }, { 11991, 10, -4 }, { 366, 10, -4 }, { -18448, 10, -4 }, { -7241, 10, -4 }, { 8778, 10, -4 }, { 7335, 10, -4 }, { 17033, 10, -4 }, { -396, 10, -4 }, { -145, 10, -2 }, { -7643, 10, -4 }, { 6391, 10, -4 }, { 7672, 10, -4 }, { -8322, 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 "0057019800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 662263, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 32047, 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 { "10493431 412 18195810665381289361", "10863032 1 18192428799784681413", "10948715 1 17911239416919481281", "11315181 36 18408035218126460472", "11578080 2 18056745744913334289", "12423570 1 17109567811201600297", "12788726 201 18270414879042091493", "13004483 165 18268986660334123655", "13024252 1 15140965032552865017", "13134695 92 17839453733308792663", "13140716 1 18265338493691000867", "13296909 8 18131068212597429680", "13583140 156 16773784863077324586", "13955234 65 16899901385104194347", "14142880 1 18336545997847534113", "14178342 30 18411131399462117170", "14617773 55 18338808917146763509", "14790565 3 17187297768758416916", "14817 1 8595378648211542913", "15001771 113 18192716863199058421", "15099037 8 18337110171866297060", "15309172 13 18190464848473692304", "15420108 30 17762611790115537657", "15906896 17 18272939289056678085", "16945 1 18341615931951946621", "18186145 218 16516228769116678671", "19591789 44 17401774025320056790", "200 152 18338793532542436222", "20510252 161 18343580771751661514", "20600515 1 16987168338335821675", "20775438 99 16541257167296990791", "21267235 1 18261114126951510726", "21339142 149 17988637458912675841", "21452121 199 17979336883406195611", "21501502 16 18335145314728730540", "21524375 3 18117848698424076953", "21731228 192 18122638162389581281", "22112679 90 17695663957508651449", "23402539 116 18340758308466241991", "23419403 2 17629454627217256761", "23526113 38 17463120593934832683", "23557571 272 18060420205530449984", "23559900 14 18268418196064687472", "23728640 28 18337959995311883401", "25147074 1 18187376453988116532", "2748010 2 17107620558586184972", "312423 11 18188225294070450838", "394222 165 16088673970678742060", "427121 178 16696727759518622483", "4340502 62 17986403179020125801", "5706482 22 18341055095064529713", "6992083 37 18260836964327297508", "7364860 26 17331961033089205023", "81228 2 18408891762541951539", "9709674 26 18341896277558532750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40074, 10, -2 }, { 656, 10, -2 }, { 297, 10, -2 }, { 125, 10, -2 }, { 955, 10, -2 }, { 25, 10, -2 }, { 29, 10, -2 }, { -222, 10, -2 }, { -3, 10, -2 }, { -312, 10, -2 }, { 18, 10, -2 }, { -57, 10, -2 }, { 41, 10, -2 }, { -115, 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 { 867519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "17", "1 -0.36", "10 0.14", "11 0.27", "14 -0.14", "15 -0.15", "16 0.27", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.81", "20 0.28", "3 0.14", "37 0.15", "41 0.15", "42 0.15", "5 0.27", "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 { 26, 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 { "6", "1 1 acceptor", "1 2 cation", "6 2 3 4 5 6 11 rings", "6 3 4 5 9 10 14 rings", "6 3 4 7 8 12 13 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }