PC-Compounds ::= { { id { id cid 69318487 }, 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 }, element { o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22 }, aid2 { 5, 10, 7, 9, 23, 43, 23, 6, 8, 12, 15, 8, 13, 24, 11, 25, 26, 14, 27, 28, 16, 29, 30, 13, 31, 32, 17, 18, 22, 33, 34, 35, 36, 19, 37, 20, 38, 21, 39, 21, 40, 41, 23, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 6, lbottom 33, right 22, rtop 23, rbottom 42, parity any, 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 }, conformers { { x { { 2219, 10, -4 }, { -43808, 10, -4 }, { 34567, 10, -4 }, { 37188, 10, -4 }, { -7399, 10, -4 }, { -4097, 10, -4 }, { -30787, 10, -4 }, { -20744, 10, -4 }, { -46416, 10, -4 }, { 3227, 10, -4 }, { -60112, 10, -4 }, { -1414, 10, -3 }, { -27484, 10, -4 }, { 17527, 10, -4 }, { 9762, 10, -4 }, { -63521, 10, -4 }, { 22191, 10, -4 }, { 26155, 10, -4 }, { 35487, 10, -4 }, { 39451, 10, -4 }, { 44116, 10, -4 }, { 16275, 10, -4 }, { 30346, 10, -4 }, { -2308, 10, -3 }, { -39012, 10, -4 }, { -46204, 10, -4 }, { -3161, 10, -4 }, { -25, 10, -3 }, { -60419, 10, -4 }, { -67737, 10, -4 }, { -11794, 10, -4 }, { -35267, 10, -4 }, { 1497, 10, -3 }, { -73425, 10, -4 }, { -56255, 10, -4 }, { -63617, 10, -4 }, { 1557, 10, -3 }, { 22645, 10, -4 }, { 39121, 10, -4 }, { 46173, 10, -4 }, { 54468, 10, -4 }, { 1137, 10, -3 }, { 43905, 10, -4 } }, y { { 6504, 10, -4 }, { -421, 10, -3 }, { -36743, 10, -4 }, { -29446, 10, -4 }, { -284, 10, -3 }, { -16232, 10, -4 }, { -8151, 10, -4 }, { 1199, 10, -4 }, { 9132, 10, -4 }, { 17341, 10, -4 }, { 9569, 10, -4 }, { -25582, 10, -4 }, { -21543, 10, -4 }, { 21824, 10, -4 }, { -20699, 10, -4 }, { 23484, 10, -4 }, { 3173, 10, -3 }, { 16083, 10, -4 }, { 35897, 10, -4 }, { 2025, 10, -3 }, { 30156, 10, -4 }, { -26789, 10, -4 }, { -30932, 10, -4 }, { 1161, 10, -3 }, { 12487, 10, -4 }, { 15817, 10, -4 }, { 25575, 10, -4 }, { 14446, 10, -4 }, { 2436, 10, -4 }, { 6205, 10, -4 }, { -36078, 10, -4 }, { -28871, 10, -4 }, { -18552, 10, -4 }, { 23513, 10, -4 }, { 26861, 10, -4 }, { 30707, 10, -4 }, { 36264, 10, -4 }, { 8335, 10, -4 }, { 43606, 10, -4 }, { 15774, 10, -4 }, { 33396, 10, -4 }, { -28864, 10, -4 }, { -39689, 10, -4 } }, z { { 9364, 10, -4 }, { 3545, 10, -4 }, { -14732, 10, -4 }, { 6723, 10, -4 }, { 6888, 10, -4 }, { 4801, 10, -4 }, { 3959, 10, -4 }, { 6467, 10, -4 }, { -791, 10, -4 }, { 155, 10, -4 }, { -7391, 10, -4 }, { 229, 10, -3 }, { 1871, 10, -4 }, { -591, 10, -4 }, { 5189, 10, -4 }, { -12411, 10, -4 }, { 805, 10, -3 }, { -9928, 10, -4 }, { 7356, 10, -4 }, { -10623, 10, -4 }, { -1978, 10, -4 }, { -4952, 10, -4 }, { -3261, 10, -4 }, { 8507, 10, -4 }, { -8172, 10, -4 }, { 7894, 10, -4 }, { 3578, 10, -4 }, { -9857, 10, -4 }, { -15716, 10, -4 }, { -264, 10, -4 }, { 678, 10, -4 }, { -8, 10, -3 }, { 14495, 10, -4 }, { -1707, 10, -3 }, { -19869, 10, -4 }, { -4186, 10, -4 }, { 1538, 10, -3 }, { -16693, 10, -4 }, { 14088, 10, -4 }, { -17885, 10, -4 }, { -2515, 10, -4 }, { -14408, 10, -4 }, { -14139, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421B75700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 714384, 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 { 40653, 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 { "10050765 1 18410011061991824243", "1100329 8 17907591224121601777", "11370993 70 17909836762484340152", "11578080 2 18113625590220352823", "12173636 292 17834393801634176821", "12422481 6 18116131394542452104", "13540713 4 18260558840047732531", "138480 1 18339933606479710874", "14117953 113 18341046303762736926", "14508225 48 17981613662823839454", "14931854 50 18193306056109729542", "14955137 171 17619949095549268771", "15664445 248 18195811769267434418", "167882 2 18410573998094531267", "17980427 26 17896578662419940787", "20554085 129 17987220296052402624", "20612939 158 18338797811157875473", "21279426 13 18340782532477423828", "22393880 68 18198634404625378854", "23419403 2 18042108895715732806", "23559900 14 18341331102258287426", "3298306 158 18340493386425059860", "5265222 85 17902529408475758108", "532947 4 18341060704576784742", "5385378 56 18340219582291757689", "59755656 215 18408887338900125932", "9709674 26 17120589814196438948", "9981440 41 18121498222092288714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 1112, 10, -2 }, { 541, 10, -2 }, { 106, 10, -2 }, { 1452, 10, -2 }, { 199, 10, -2 }, { -19, 10, -2 }, { -922, 10, -2 }, { -362, 10, -2 }, { -701, 10, -2 }, { -63, 10, -2 }, { -22, 10, -2 }, { -11, 10, -2 }, { 198, 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 { 943061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2537, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 25, 49, 59, 23, 44, 40, 50, 38, 36, 55, 45, 80, 18, 21, 52, 73, 27, 42, 58, 74, 66, 82, 29, 48, 14, 47, 56, 76, 32, 22, 16, 6, 65, 24, 62, 8, 30, 75, 5, 83, 28, 20, 13, 79, 19, 9, 26, 70, 77, 67, 39, 12, 63, 17, 68, 71, 41, 61, 43, 37, 51, 54, 46, 53, 81, 11, 34, 69, 7, 60, 64, 2, 72, 31, 78, 57, 3, 35, 4, 10, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.42", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.71", "24 0.15", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "5 0.08", "6 0.03", "7 0.08", "8 -0.15", "9 0.28" } }, { 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 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 23 anion", "6 14 17 18 19 20 21 rings", "6 5 6 7 8 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }