PC-Compounds ::= { { id { id cid 221221 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 2, 3, 4, 12, 6, 9, 20, 35, 36, 7, 21, 22, 8, 23, 24, 10, 25, 26, 10, 11, 13, 14, 27, 16, 17, 15, 28, 15, 29, 30, 18, 31, 19, 32, 20, 33, 20, 34 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 1531, 10, -4 }, { 3452, 10, -4 }, { -3111, 10, -4 }, { -8535, 10, -4 }, { 52535, 10, -4 }, { -16538, 10, -4 }, { -29957, 10, -4 }, { -37896, 10, -4 }, { -15498, 10, -4 }, { -2956, 10, -3 }, { -8136, 10, -4 }, { 16669, 10, -4 }, { -35999, 10, -4 }, { -14682, 10, -4 }, { -28596, 10, -4 }, { 22463, 10, -4 }, { 22515, 10, -4 }, { 34429, 10, -4 }, { 3448, 10, -3 }, { 40436, 10, -4 }, { -11168, 10, -4 }, { -17965, 10, -4 }, { -28385, 10, -4 }, { -35702, 10, -4 }, { -46494, 10, -4 }, { -41767, 10, -4 }, { 2659, 10, -4 }, { -46856, 10, -4 }, { -8919, 10, -4 }, { -33687, 10, -4 }, { 18008, 10, -4 }, { 17987, 10, -4 }, { 38976, 10, -4 }, { 39066, 10, -4 }, { 56893, 10, -4 }, { 56854, 10, -4 } }, y { { 13553, 10, -4 }, { 27885, 10, -4 }, { 6856, 10, -4 }, { 9018, 10, -4 }, { -12004, 10, -4 }, { 2004, 10, -3 }, { 21162, 10, -4 }, { 824, 10, -3 }, { -3604, 10, -4 }, { -4059, 10, -4 }, { -15368, 10, -4 }, { 5963, 10, -4 }, { -16375, 10, -4 }, { -27527, 10, -4 }, { -28031, 10, -4 }, { -3616, 10, -4 }, { 9709, 10, -4 }, { -9612, 10, -4 }, { 3715, 10, -4 }, { -5946, 10, -4 }, { 29563, 10, -4 }, { 17725, 10, -4 }, { 23172, 10, -4 }, { 29564, 10, -4 }, { 8443, 10, -4 }, { 7659, 10, -4 }, { -15553, 10, -4 }, { -16946, 10, -4 }, { -36632, 10, -4 }, { -37513, 10, -4 }, { -6619, 10, -4 }, { 17231, 10, -4 }, { -17123, 10, -4 }, { 6659, 10, -4 }, { -9357, 10, -4 }, { -19015, 10, -4 } }, z { { -8669, 10, -4 }, { -8393, 10, -4 }, { -20619, 10, -4 }, { 4499, 10, -4 }, { 809, 10, -3 }, { 10609, 10, -4 }, { 3541, 10, -4 }, { 5221, 10, -4 }, { 272, 10, -3 }, { 2655, 10, -4 }, { 794, 10, -4 }, { -3695, 10, -4 }, { 759, 10, -4 }, { -1166, 10, -4 }, { -1196, 10, -4 }, { -11859, 10, -4 }, { 8294, 10, -4 }, { -7926, 10, -4 }, { 12227, 10, -4 }, { 4116, 10, -4 }, { 10385, 10, -4 }, { 21244, 10, -4 }, { -7133, 10, -4 }, { 7595, 10, -4 }, { -158, 10, -3 }, { 15471, 10, -4 }, { 1312, 10, -4 }, { 836, 10, -4 }, { -2531, 10, -4 }, { -2653, 10, -4 }, { -21289, 10, -4 }, { 14689, 10, -4 }, { -14335, 10, -4 }, { 21632, 10, -4 }, { 16824, 10, -4 }, { 2218, 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 "0003602500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 6789, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35561, 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 18334016116281840203", "10366900 7 17704070707308201904", "11132069 177 18339648827965871669", "11370993 70 18201435826945656058", "12346177 29 18411694392143353511", "12500047 106 18340486651526228785", "12553582 1 17693668412545145663", "12633257 1 18130796637457007320", "13140716 1 18267877257866001339", "13544592 145 18057335985030457734", "13583140 156 17346307215810602778", "14081887 123 18272930509769134634", "14178342 30 18411987931430153243", "14223421 5 18200029702055919560", "15042514 8 18410862092344079491", "15442244 35 18336549420651379060", "16752209 62 18408317787781988747", "16945 1 18409455816671057557", "17492 89 18191870247577902795", "17780758 139 18268412578500672514", "17804303 29 18342463646579075032", "1813 80 17313392184440544342", "19049666 15 17773611420329799710", "20281475 54 18334575750609750958", "20361792 2 17240482537209522996", "20600515 1 18340774749701745436", "21421861 104 17903653108799467555", "21452121 199 17979347891597136459", "21650355 55 18412824672669327417", "21731516 1 17749388195675150652", "22112679 90 18114192938088487428", "23184049 29 18267871777160482191", "23402539 116 18201430373054420149", "23419403 2 17546120501785394477", "23557571 272 17631190704490194279", "23559900 14 18201734937548551964", "23598291 2 17967822685838996724", "23728640 28 18411141329299996075", "2748010 2 18050026401996404559", "465052 167 17605302682055942097", "5104073 3 18343303699359205082", "58807428 26 18196669401616809451", "602551 16 18411138005221856610", "6992083 37 18261967279502809093", "81228 2 18339653329429221267", "9709674 26 18131355202206815790", "9862522 239 17824537470693175045", "9981440 41 17036136346951555209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39374, 10, -2 }, { 77, 10, -1 }, { 283, 10, -2 }, { 119, 10, -2 }, { 592, 10, -2 }, { 46, 10, -2 }, { 32, 10, -2 }, { 276, 10, -2 }, { -22, 10, -1 }, { -261, 10, -2 }, { 7, 10, -2 }, { 66, 10, -2 }, { -35, 10, -2 }, { -31, 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 { 840324, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2183, 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 "2012.02.08" }, value ivec { 1, 16, 10, 9, 3, 15, 14, 17, 18, 13, 2, 11, 12, 4, 6, 5, 7, 8 } } } } }, 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 1.45", "10 -0.14", "11 -0.15", "12 -0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.1", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.69", "5 -0.9", "6 0.36", "8 0.14", "9 0.2" } }, { 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 { 28, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 12 16 17 18 19 20 rings", "6 4 6 7 8 9 10 rings", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 20, 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 } } }