PC-Compound ::= { id { id cid 4144727 }, 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 }, element { o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 5, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 9, 9, 10, 16, 27, 11, 18, 28, 9, 18, 31, 17, 22, 18, 34, 35, 12, 13, 14, 15, 14, 23, 15, 24, 25, 26, 17, 19, 20, 29, 21, 30, 22, 32, 33 }, order { double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -26722, 10, -4 }, { 77362, 10, -4 }, { 59224, 10, -4 }, { -20852, 10, -4 }, { 35054, 10, -4 }, { 57115, 10, -4 }, { -46303, 10, -4 }, { 3746, 10, -3 }, { 65132, 10, -4 }, { -6917, 10, -4 }, { 20947, 10, -4 }, { -541, 10, -4 }, { 637, 10, -4 }, { 13391, 10, -4 }, { 14569, 10, -4 }, { -29539, 10, -4 }, { -43948, 10, -4 }, { 43059, 10, -4 }, { -5332, 10, -3 }, { -6664, 10, -3 }, { -69804, 10, -4 }, { -59362, 10, -4 }, { -5542, 10, -4 }, { -4203, 10, -4 }, { 17885, 10, -4 }, { 2038, 10, -3 }, { -24885, 10, -4 }, { 39884, 10, -4 }, { -5086, 10, -3 }, { -74544, 10, -4 }, { 62444, 10, -4 }, { -80118, 10, -4 }, { -61297, 10, -4 }, { 43472, 10, -4 }, { 27743, 10, -4 } }, y { { -17211, 10, -4 }, { 2224, 10, -4 }, { 13796, 10, -4 }, { 5139, 10, -4 }, { 2556, 10, -4 }, { -7639, 10, -4 }, { 10838, 10, -4 }, { -20224, 10, -4 }, { 3808, 10, -4 }, { 4496, 10, -4 }, { 3207, 10, -4 }, { -7661, 10, -4 }, { 16011, 10, -4 }, { -8307, 10, -4 }, { 15367, 10, -4 }, { -551, 10, -3 }, { -2019, 10, -4 }, { -8372, 10, -4 }, { -11825, 10, -4 }, { -8025, 10, -4 }, { 5195, 10, -4 }, { 14158, 10, -4 }, { -17001, 10, -4 }, { 25551, 10, -4 }, { -17715, 10, -4 }, { 24383, 10, -4 }, { 14288, 10, -4 }, { 11399, 10, -4 }, { -22128, 10, -4 }, { -1535, 10, -3 }, { -1568, 10, -3 }, { 8383, 10, -4 }, { 24586, 10, -4 }, { -28096, 10, -4 }, { -21193, 10, -4 } }, z { { -4138, 10, -4 }, { -1141, 10, -4 }, { -5974, 10, -4 }, { 225, 10, -4 }, { -777, 10, -4 }, { 3001, 10, -4 }, { 2186, 10, -4 }, { 8058, 10, -4 }, { -1785, 10, -4 }, { -3, 10, -3 }, { -52, 10, -3 }, { -2492, 10, -4 }, { 2187, 10, -4 }, { -2736, 10, -4 }, { 1942, 10, -4 }, { -1799, 10, -4 }, { -64, 10, -3 }, { 3212, 10, -4 }, { -2465, 10, -4 }, { -1261, 10, -4 }, { 1666, 10, -4 }, { 3281, 10, -4 }, { -4568, 10, -4 }, { 4122, 10, -4 }, { -5727, 10, -4 }, { 3686, 10, -4 }, { 2118, 10, -4 }, { -2322, 10, -4 }, { -4748, 10, -4 }, { -26, 10, -2 }, { 6284, 10, -4 }, { 2651, 10, -4 }, { 5573, 10, -4 }, { 10415, 10, -4 }, { 1077, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003F3E5700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 675637, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55982, 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 { "10299344 5 18408323285181845994", "10906281 52 18340222828949481202", "10968037 39 18408040715115062431", "11315181 36 18413109468594410409", "11524674 6 16630805525893947431", "12091667 2 18273215309741479231", "12236239 1 18409729551689517346", "12516196 113 18202561783029906600", "13533116 47 17313657162769494930", "13899415 154 17703791431586914248", "14123256 10 18408885144709309852", "14251764 18 18411418419135767407", "14251764 46 18410855464423135605", "14933364 13 18411138034674730385", "15183329 4 18409726253634584569", "15419008 47 15697997414129704859", "15461852 350 17132104750730167581", "15849732 13 17846499244531329420", "16120349 18 18187081797308544037", "18006028 8 17847061086077369401", "18681886 176 18130499825320731483", "19489759 90 16343986897329568571", "21267235 1 18412548747507352523", "22224240 67 16630802218980015046", "23035841 295 18410572881798679714", "23402539 116 18059850667566747165", "23522609 53 18265078897146366285", "23536379 177 18333731303877832369", "23559900 14 18201714093956232889", "23622692 88 15985100825254650077", "3004659 81 18334859403066406334", "335352 9 18413668024653843789", "34797466 226 17060344050416965024", "350125 39 18411981351530102497", "3545911 37 18131070437685770979", "397830 11 15697134404987468658", "4073 2 18041283286784155786", "4214541 1 18413107260965324345", "4325135 7 18334576841768847108", "4340502 62 16588023511688731314", "4463277 17 18411699889559158292", "5104073 3 18272090548064228883", "59755656 215 17418098693511451030", "6328613 192 18411140268110731688", "7226269 152 17847063260063771729", "8209 1 18411700988875496893" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40526, 10, -2 }, { 1985, 10, -2 }, { 16, 10, -1 }, { 66, 10, -2 }, { 747, 10, -2 }, { 3, 10, -2 }, { -2, 10, -2 }, { -54, 10, -2 }, { 0, 10, 0 }, { -13, 10, -2 }, { -11, 10, -2 }, { 1, 10, -1 }, { 4, 10, -2 }, { -91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 860245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2205, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 8, 13, 2, 15, 17, 7, 6, 11, 3, 10, 9, 16, 14, 5, 19, 12, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.57", "10 0.12", "11 0.31", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.54", "17 0.4", "18 1.2", "19 -0.15", "2 -0.52", "20 -0.15", "21 -0.15", "22 0.16", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "28 0.45", "29 0.15", "3 -0.52", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "34 0.45", "35 0.45", "4 -0.55", "5 -0.83", "6 -0.69", "7 -0.62", "8 -0.97", "9 1.22" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "4 5 6 8 18 cation", "6 10 11 12 13 14 15 rings", "6 7 17 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 6 } }