PC-Compounds ::= { { id { id cid 20834598 }, 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, 46, 47 }, element { o, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 20, 27, 10, 11, 6, 10, 30, 8, 11, 31, 7, 28, 29, 13, 14, 10, 15, 11, 16, 17, 18, 19, 23, 21, 33, 22, 34, 20, 32, 18, 35, 19, 36, 37, 38, 25, 24, 39, 24, 40, 41, 42, 43, 44, 26, 45, 27, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 5, lbottom 10, right 15, rtop 20, rbottom 32, parity same, type planar } }, 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, 46, 47 }, conformers { { x { { 36008, 10, -4 }, { -10586, 10, -4 }, { -9903, 10, -4 }, { -14776, 10, -4 }, { 10993, 10, -4 }, { -28788, 10, -4 }, { -37528, 10, -4 }, { 7485, 10, -4 }, { 7746, 10, -4 }, { -6757, 10, -4 }, { 2031, 10, -4 }, { 18354, 10, -4 }, { -40733, 10, -4 }, { -42325, 10, -4 }, { 16073, 10, -4 }, { 21109, 10, -4 }, { -496, 10, -4 }, { 26473, 10, -4 }, { 4869, 10, -4 }, { 3041, 10, -3 }, { -48851, 10, -4 }, { -50442, 10, -4 }, { 24091, 10, -4 }, { -53705, 10, -4 }, { 38855, 10, -4 }, { 51328, 10, -4 }, { 49068, 10, -4 }, { -30442, 10, -4 }, { -31259, 10, -4 }, { -10788, 10, -4 }, { 20606, 10, -4 }, { 12349, 10, -4 }, { -37046, 10, -4 }, { -39828, 10, -4 }, { 27686, 10, -4 }, { -10998, 10, -4 }, { 36979, 10, -4 }, { -1552, 10, -4 }, { -51395, 10, -4 }, { -54216, 10, -4 }, { 2792, 10, -3 }, { 32275, 10, -4 }, { 16545, 10, -4 }, { -60022, 10, -4 }, { 36741, 10, -4 }, { 60782, 10, -4 }, { 55361, 10, -4 } }, y { { -13865, 10, -4 }, { -2138, 10, -3 }, { 5618, 10, -4 }, { -2188, 10, -3 }, { -3657, 10, -4 }, { -25313, 10, -4 }, { -13123, 10, -4 }, { -16811, 10, -4 }, { 20435, 10, -4 }, { -20182, 10, -4 }, { 68, 10, -2 }, { 45739, 10, -4 }, { -7621, 10, -4 }, { -7457, 10, -4 }, { -27047, 10, -4 }, { 22397, 10, -4 }, { 30684, 10, -4 }, { 35195, 10, -4 }, { 43481, 10, -4 }, { -25867, 10, -4 }, { 3705, 10, -4 }, { 387, 10, -3 }, { 59421, 10, -4 }, { 9451, 10, -4 }, { -36152, 10, -4 }, { -30001, 10, -4 }, { -16441, 10, -4 }, { -31685, 10, -4 }, { -31353, 10, -4 }, { -20572, 10, -4 }, { -1755, 10, -4 }, { -37218, 10, -4 }, { -12011, 10, -4 }, { -11708, 10, -4 }, { 14577, 10, -4 }, { 29074, 10, -4 }, { 36845, 10, -4 }, { 51608, 10, -4 }, { 805, 10, -3 }, { 835, 10, -3 }, { 60777, 10, -4 }, { 61085, 10, -4 }, { 67113, 10, -4 }, { 18272, 10, -4 }, { -4674, 10, -3 }, { -34844, 10, -4 }, { -7762, 10, -4 } }, z { { -2571, 10, -4 }, { 18031, 10, -4 }, { 6179, 10, -4 }, { -4745, 10, -4 }, { 1919, 10, -4 }, { -3846, 10, -4 }, { -3188, 10, -4 }, { 3171, 10, -4 }, { 1997, 10, -4 }, { 6412, 10, -4 }, { 351, 10, -3 }, { -805, 10, -4 }, { 9168, 10, -4 }, { -14939, 10, -4 }, { 1654, 10, -4 }, { 4795, 10, -4 }, { -2153, 10, -4 }, { 3378, 10, -4 }, { -3571, 10, -4 }, { -1375, 10, -4 }, { 9782, 10, -4 }, { -14325, 10, -4 }, { -2329, 10, -4 }, { -1964, 10, -4 }, { -3126, 10, -4 }, { -5754, 10, -4 }, { -5305, 10, -4 }, { 4924, 10, -4 }, { -12651, 10, -4 }, { -13999, 10, -4 }, { -7, 10, -2 }, { 279, 10, -3 }, { 18393, 10, -4 }, { -24621, 10, -4 }, { 8436, 10, -4 }, { -4398, 10, -4 }, { 5623, 10, -4 }, { -6867, 10, -4 }, { 19406, 10, -4 }, { -23471, 10, -4 }, { -12492, 10, -4 }, { 4758, 10, -4 }, { -365, 10, -4 }, { -1486, 10, -4 }, { -2659, 10, -4 }, { -7727, 10, -4 }, { -6639, 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 "013DE92600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 736568, 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 { 40598, 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 { "10411042 1 18338520712030471378", "11297750 10 17608401208343977050", "12166972 35 18201995517794398907", "12293681 160 17969503705969099203", "12788726 201 18045784485978923586", "13004483 165 18267016151141012138", "13009979 54 17846777404263006563", "13590594 115 18267026059466540305", "13690498 29 17553223012363605134", "138480 1 18411140255636812194", "14068700 675 17987508218101896249", "14363568 33 18336557083331958017", "14508225 48 18341047398562289054", "14955137 171 18265913388402250451", "15081414 286 18411422817050494322", "15198563 99 18051980212431205092", "15439362 3 18338514248373975965", "15664445 248 18336816568403206954", "15775530 1 17754194281027785474", "16087824 20 18050853213292756849", "16988056 13 18336813230486130845", "18785283 64 18264208187047147930", "21285901 2 17700696159825320119", "21641784 216 18124049944204934238", "21796203 349 17834440806131441553", "23559900 14 18340201990026474688", "23929065 36 17833246650962870794", "24771293 8 18200861938380166058", "24771750 20 18119262898031269460", "4017518 198 17842275063530545676", "5171179 24 18270664373344520537", "532947 4 18196096766649194270", "6443956 14 18409729582281802676", "7164475 11 17978507525622953190", "9981440 41 17689993857390100953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 1027, 10, -2 }, { 727, 10, -2 }, { 104, 10, -2 }, { 737, 10, -2 }, { 1112, 10, -2 }, { -1, 10, -2 }, { -654, 10, -2 }, { 245, 10, -2 }, { -1112, 10, -2 }, { 64, 10, -2 }, { 105, 10, -2 }, { -3, 10, -1 }, { 66, 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 { 1145936, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 36, 9, 14, 32, 38, 29, 19, 10, 26, 3, 33, 24, 28, 13, 15, 35, 8, 22, 16, 31, 18, 37, 5, 21, 11, 12, 30, 4, 23, 17, 7, 6, 25, 20, 2, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.28", "10 0.62", "11 0.54", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.57", "30 0.37", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.54", "6 0.44", "7 -0.14", "8 0.12", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 20 25 26 27 rings", "6 7 13 14 21 22 24 rings", "6 9 12 16 17 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }