PC-Compounds ::= { { id { id cid 10777154 }, 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 }, element { cl, cl, cl, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 9, 10, 14, 7, 6, 7, 15, 16, 9, 17, 18, 8, 10, 11, 19, 20, 12, 13, 21, 14, 22, 14, 23 }, order { single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 31294, 10, -4 }, { 778, 10, -4 }, { -4652, 10, -3 }, { 1444, 10, -3 }, { 19657, 10, -4 }, { 34229, 10, -4 }, { 10492, 10, -4 }, { -3722, 10, -4 }, { 3632, 10, -3 }, { -8756, 10, -4 }, { -11359, 10, -4 }, { -22093, 10, -4 }, { -24696, 10, -4 }, { -30063, 10, -4 }, { 19038, 10, -4 }, { 15998, 10, -4 }, { 37756, 10, -4 }, { 40452, 10, -4 }, { 46933, 10, -4 }, { 30802, 10, -4 }, { -7295, 10, -4 }, { -26298, 10, -4 }, { -30792, 10, -4 } }, y { { -14041, 10, -4 }, { -21323, 10, -4 }, { -3584, 10, -4 }, { 593, 10, -3 }, { 1244, 10, -3 }, { 8312, 10, -4 }, { 7475, 10, -4 }, { 4342, 10, -4 }, { -6793, 10, -4 }, { -8335, 10, -4 }, { 14692, 10, -4 }, { -10807, 10, -4 }, { 1222, 10, -3 }, { -53, 10, -3 }, { 23387, 10, -4 }, { 8935, 10, -4 }, { 1224, 10, -3 }, { 12952, 10, -4 }, { -9091, 10, -4 }, { -11788, 10, -4 }, { 24665, 10, -4 }, { -20746, 10, -4 }, { 20327, 10, -4 } }, z { { -18025, 10, -4 }, { 11188, 10, -4 }, { -7336, 10, -4 }, { 17948, 10, -4 }, { -4675, 10, -4 }, { -2389, 10, -4 }, { 6413, 10, -4 }, { 3098, 10, -4 }, { -2579, 10, -4 }, { 4964, 10, -4 }, { -1868, 10, -4 }, { 1712, 10, -4 }, { -5121, 10, -4 }, { -333, 10, -3 }, { -4717, 10, -4 }, { -14374, 10, -4 }, { 7224, 10, -4 }, { -10139, 10, -4 }, { -1224, 10, -4 }, { 5423, 10, -4 }, { -3257, 10, -4 }, { 3103, 10, -4 }, { -903, 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 "00A4724200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 290039, 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 { 10148, 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 { "10130415 120 13110963167004414553", "11031198 65 15140955162628510528", "12032990 46 18336830896239967443", "12186901 62 17096104557301727755", "14251717 144 17775005682609919294", "14251745 187 18411981390321652874", "14993402 34 17676202489790626213", "15375358 24 18339644537926597584", "15775835 57 16877938364959626084", "16945 1 18261094293303688617", "18186145 218 18335426733543649684", "200 152 17489872618102628140", "20201158 50 18272378563922891214", "20279233 1 18342460374188548232", "20361792 2 16200155374300000576", "20645476 183 16805604814783063603", "20645477 70 18202563990379190438", "20871999 31 18262818293123581820", "21501502 16 18117547428137745201", "21501925 9 10375572825007494877", "22713019 99 18342741814304711647", "22802520 49 18338807830530411848", "22959321 60 11025811897944646204", "23402539 116 18262507217021224812", "23419403 2 12083849311898532649", "23526113 38 18272093794632307666", "23552423 10 17970613100811956051", "23557571 272 17826248555445661890", "23559900 14 18338515361155335296", "2748010 2 17827911051602869081", "3060560 45 17967805059303782822", "3286 77 17489866055176523225", "3323516 105 18202002109888631823", "4990 188 18413386540633472295", "57483677 78 18040729064436297034", "58051976 378 18337676416381823204", "633830 44 18336256916863414293", "69090 78 18272085028282374607", "9709674 26 18339651130548650270" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28785, 10, -2 }, { 69, 10, -1 }, { 18, 10, -1 }, { 128, 10, -2 }, { 152, 10, -2 }, { 47, 10, -2 }, { -5, 10, -2 }, { 63, 10, -2 }, { -312, 10, -2 }, { -33, 10, -2 }, { 12, 10, -2 }, { -83, 10, -2 }, { 39, 10, -2 }, { 67, 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 { 563987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1756, 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, 58, 46, 24, 56, 34, 50, 11, 55, 47, 17, 42, 59, 31, 40, 27, 19, 32, 29, 57, 10, 21, 33, 45, 44, 41, 49, 53, 51, 14, 25, 7, 52, 30, 26, 43, 48, 4, 23, 28, 6, 5, 22, 16, 9, 35, 20, 2, 18, 39, 12, 37, 38, 8, 54, 13, 36, 3, 15, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.29", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "2 -0.18", "21 0.15", "22 0.15", "23 0.15", "3 -0.18", "4 -0.57", "5 0.06", "7 0.42", "8 0.09", "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 { 4, 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 { "2", "1 4 acceptor", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 2 } } }