PC-Compounds ::= { { id { id cid 70693180 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 8, 12, 11, 23, 14, 24, 18, 27, 20, 28, 15, 59, 13, 9, 11, 14, 17, 12, 13, 15, 13, 16, 19, 21, 18, 35, 22, 36, 21, 20, 37, 22, 38, 39, 25, 40, 41, 26, 42, 43, 31, 44, 45, 32, 46, 47, 29, 48, 49, 30, 50, 51, 33, 52, 53, 34, 54, 55, 56, 57, 58, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -8857, 10, -4 }, { 12755, 10, -4 }, { 8353, 10, -4 }, { -55793, 10, -4 }, { 51018, 10, -4 }, { -38821, 10, -4 }, { -12857, 10, -4 }, { 2162, 10, -4 }, { 14906, 10, -4 }, { -23354, 10, -4 }, { 157, 10, -3 }, { -21312, 10, -4 }, { -11691, 10, -4 }, { 17501, 10, -4 }, { -36288, 10, -4 }, { -32212, 10, -4 }, { 24445, 10, -4 }, { -45142, 10, -4 }, { 29637, 10, -4 }, { 39177, 10, -4 }, { -47173, 10, -4 }, { 36582, 10, -4 }, { 1613, 10, -3 }, { 3571, 10, -4 }, { 2837, 10, -3 }, { -10737, 10, -4 }, { -54495, 10, -4 }, { 62373, 10, -4 }, { -68263, 10, -4 }, { 74883, 10, -4 }, { 40273, 10, -4 }, { -16466, 10, -4 }, { -67644, 10, -4 }, { 87402, 10, -4 }, { -30259, 10, -4 }, { 22575, 10, -4 }, { 31794, 10, -4 }, { -57273, 10, -4 }, { 4361, 10, -3 }, { 18299, 10, -4 }, { 7846, 10, -4 }, { 10002, 10, -4 }, { 3858, 10, -4 }, { 30959, 10, -4 }, { 26093, 10, -4 }, { -11073, 10, -4 }, { -17019, 10, -4 }, { -4811, 10, -3 }, { -50179, 10, -4 }, { 61732, 10, -4 }, { 63001, 10, -4 }, { -7274, 10, -3 }, { -74908, 10, -4 }, { 73921, 10, -4 }, { 75768, 10, -4 }, { 4904, 10, -3 }, { 38338, 10, -4 }, { 42778, 10, -4 }, { -30563, 10, -4 }, { -16592, 10, -4 }, { -10572, 10, -4 }, { -26747, 10, -4 }, { -63531, 10, -4 }, { -61383, 10, -4 }, { -77672, 10, -4 }, { 88742, 10, -4 }, { 86904, 10, -4 }, { 96237, 10, -4 } }, y { { -933, 10, -4 }, { 28032, 10, -4 }, { -14891, 10, -4 }, { -6456, 10, -4 }, { -20618, 10, -4 }, { 36737, 10, -4 }, { 38858, 10, -4 }, { 7082, 10, -4 }, { -292, 10, -4 }, { 18311, 10, -4 }, { 20274, 10, -4 }, { 4786, 10, -4 }, { 26897, 10, -4 }, { -10948, 10, -4 }, { 23593, 10, -4 }, { -3565, 10, -4 }, { 3531, 10, -4 }, { 167, 10, -3 }, { -17778, 10, -4 }, { -13952, 10, -4 }, { 15221, 10, -4 }, { -3297, 10, -4 }, { 28298, 10, -4 }, { -28292, 10, -4 }, { 37128, 10, -4 }, { -28764, 10, -4 }, { -20152, 10, -4 }, { -13178, 10, -4 }, { -25631, 10, -4 }, { -19129, 10, -4 }, { 32052, 10, -4 }, { -42813, 10, -4 }, { -40185, 10, -4 }, { -11598, 10, -4 }, { -14004, 10, -4 }, { 11715, 10, -4 }, { -26036, 10, -4 }, { 19249, 10, -4 }, { -186, 10, -4 }, { 18208, 10, -4 }, { 32438, 10, -4 }, { -34738, 10, -4 }, { -31853, 10, -4 }, { 37584, 10, -4 }, { 47328, 10, -4 }, { -24992, 10, -4 }, { -2199, 10, -3 }, { -213, 10, -2 }, { -25773, 10, -4 }, { -2661, 10, -4 }, { -13744, 10, -4 }, { -19598, 10, -4 }, { -2457, 10, -3 }, { -19038, 10, -4 }, { -29679, 10, -4 }, { 38312, 10, -4 }, { 32303, 10, -4 }, { 2177, 10, -3 }, { 41548, 10, -4 }, { -46615, 10, -4 }, { -49689, 10, -4 }, { -42855, 10, -4 }, { -46447, 10, -4 }, { -41403, 10, -4 }, { -43869, 10, -4 }, { -11868, 10, -4 }, { -1125, 10, -4 }, { -1611, 10, -3 } }, z { { -5469, 10, -4 }, { 1795, 10, -4 }, { 14339, 10, -4 }, { -9901, 10, -4 }, { -6009, 10, -4 }, { 158, 10, -4 }, { 2344, 10, -4 }, { -2939, 10, -4 }, { -3595, 10, -4 }, { -2535, 10, -4 }, { -357, 10, -4 }, { -5166, 10, -4 }, { 29, 10, -4 }, { 5026, 10, -4 }, { -2366, 10, -4 }, { -7644, 10, -4 }, { -13027, 10, -4 }, { -748, 10, -3 }, { 4215, 10, -4 }, { -5214, 10, -4 }, { -4848, 10, -4 }, { -13836, 10, -4 }, { 15531, 10, -4 }, { 13433, 10, -4 }, { 17417, 10, -4 }, { 1857, 10, -3 }, { -6121, 10, -4 }, { -10404, 10, -4 }, { -2688, 10, -4 }, { -4125, 10, -4 }, { 9479, 10, -4 }, { 18046, 10, -4 }, { 159, 10, -3 }, { -825, 10, -3 }, { -9935, 10, -4 }, { -1994, 10, -3 }, { 10948, 10, -4 }, { -4731, 10, -4 }, { -21507, 10, -4 }, { 19249, 10, -4 }, { 21418, 10, -4 }, { 19532, 10, -4 }, { 3053, 10, -4 }, { 28052, 10, -4 }, { 14107, 10, -4 }, { 28861, 10, -4 }, { 1269, 10, -3 }, { 2737, 10, -4 }, { -14484, 10, -4 }, { -7318, 10, -4 }, { -21333, 10, -4 }, { 5301, 10, -4 }, { -11346, 10, -4 }, { 6799, 10, -4 }, { -6982, 10, -4 }, { 11424, 10, -4 }, { -1291, 10, -4 }, { 12286, 10, -4 }, { 1777, 10, -4 }, { 7781, 10, -4 }, { 24194, 10, -4 }, { 21801, 10, -4 }, { -6391, 10, -4 }, { 10487, 10, -4 }, { 3969, 10, -4 }, { -19111, 10, -4 }, { -5105, 10, -4 }, { -3626, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436B13C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1015716, 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 { 71083, 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 18341891905398226893", "10411042 1 18340487867914285167", "10864689 126 18261948644389311139", "11963148 33 17979905331076420991", "12236239 1 18117562821395492788", "12788726 201 18195529191063786490", "13140716 1 18342452609157423521", "13631057 29 18408603639330497623", "14279260 333 18334571313751525982", "14784336 7 18192143794888802786", "14787075 74 18337956667414030628", "14931854 50 18113890585903992279", "15775530 1 18122076548418792096", "15927050 60 17771049786815061860", "16067689 302 18272374230453591308", "17138139 8 18260547801100826539", "17909252 39 18340771528565586835", "19319366 153 17901955131896348731", "20775438 99 17980179096713806135", "22393880 68 18334847295685571997", "23559900 14 18129086845194380204", "335352 9 18270111298412612589", "354706 132 18041286452628408948", "4258327 124 17169581600336335558", "484989 97 17969231190695263283", "5104073 3 18130510816685770193", "5171179 24 18270119166486165346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65862, 10, -2 }, { 164, 10, -1 }, { 563, 10, -2 }, { 142, 10, -2 }, { 1021, 10, -2 }, { 118, 10, -2 }, { 55, 10, -2 }, { -153, 10, -1 }, { -658, 10, -2 }, { -349, 10, -2 }, { 301, 10, -2 }, { 71, 10, -2 }, { -43, 10, -2 }, { 257, 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 { 1385025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3711, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 9, 6, 4, 2, 11, 3, 8, 5, 10 } } } } }, 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 -0.16", "10 0.09", "11 0.09", "12 0.08", "13 0.47", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "27 0.28", "28 0.28", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.36", "59 0.45", "6 -0.53", "7 -0.57", "8 0.05", "9 0.03" } }, { 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 { 13, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 32 hydrophobe", "1 33 hydrophobe", "1 34 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "6 1 8 10 11 12 13 rings", "6 10 12 15 16 18 21 rings", "6 9 14 17 19 20 22 rings" } } }, count { heavy-atom 34, 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 5 } } }