PC-Compounds ::= { { id { id cid 63047698 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20 }, aid2 { 17, 20, 12, 18, 13, 19, 15, 7, 15, 25, 16, 20, 8, 9, 21, 10, 11, 22, 23, 24, 12, 26, 14, 27, 13, 14, 28, 16, 17, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 57837, 10, -4 }, { -32584, 10, -4 }, { -47458, 10, -4 }, { 29835, 10, -4 }, { 13673, 10, -4 }, { 3279, 10, -3 }, { 2839, 10, -4 }, { -10453, 10, -4 }, { 3528, 10, -4 }, { -15423, 10, -4 }, { -17913, 10, -4 }, { -27851, 10, -4 }, { -35312, 10, -4 }, { -30343, 10, -4 }, { 26373, 10, -4 }, { 36394, 10, -4 }, { 49549, 10, -4 }, { -24334, 10, -4 }, { -54444, 10, -4 }, { 43297, 10, -4 }, { 4743, 10, -4 }, { 2753, 10, -4 }, { -4557, 10, -4 }, { 13046, 10, -4 }, { 11936, 10, -4 }, { -9212, 10, -4 }, { -1418, 10, -3 }, { -35578, 10, -4 }, { 54609, 10, -4 }, { -29653, 10, -4 }, { -14851, 10, -4 }, { -22897, 10, -4 }, { -48965, 10, -4 }, { -57015, 10, -4 }, { -63886, 10, -4 }, { 42868, 10, -4 } }, y { { 11738, 10, -4 }, { 19962, 10, -4 }, { 4486, 10, -4 }, { -21547, 10, -4 }, { -4985, 10, -4 }, { 13608, 10, -4 }, { -13615, 10, -4 }, { -8809, 10, -4 }, { -15447, 10, -4 }, { 3455, 10, -4 }, { -16572, 10, -4 }, { 7956, 10, -4 }, { 193, 10, -4 }, { -12072, 10, -4 }, { -9822, 10, -4 }, { 324, 10, -4 }, { -2627, 10, -4 }, { 27273, 10, -4 }, { -4045, 10, -4 }, { 20547, 10, -4 }, { -23521, 10, -4 }, { -5894, 10, -4 }, { -21941, 10, -4 }, { -20004, 10, -4 }, { 4988, 10, -4 }, { 9131, 10, -4 }, { -26148, 10, -4 }, { -18624, 10, -4 }, { -12177, 10, -4 }, { 3653, 10, -3 }, { 30197, 10, -4 }, { 21872, 10, -4 }, { -531, 10, -3 }, { -13623, 10, -4 }, { 921, 10, -4 }, { 31239, 10, -4 } }, z { { -10044, 10, -4 }, { 7847, 10, -4 }, { -9809, 10, -4 }, { 2562, 10, -4 }, { 3885, 10, -4 }, { -3927, 10, -4 }, { 8277, 10, -4 }, { 3523, 10, -4 }, { 23511, 10, -4 }, { 7936, 10, -4 }, { -5345, 10, -4 }, { 3481, 10, -4 }, { -5386, 10, -4 }, { -9799, 10, -4 }, { 1393, 10, -4 }, { -277, 10, -3 }, { -5675, 10, -4 }, { 169, 10, -2 }, { -18858, 10, -4 }, { -7702, 10, -4 }, { 3933, 10, -4 }, { 2882, 10, -3 }, { 27044, 10, -4 }, { 2646, 10, -3 }, { 2961, 10, -4 }, { 14776, 10, -4 }, { -8882, 10, -4 }, { -16676, 10, -4 }, { -5473, 10, -4 }, { 19337, 10, -4 }, { 12263, 10, -4 }, { 26321, 10, -4 }, { -28258, 10, -4 }, { -14207, 10, -4 }, { -2133, 10, -3 }, { -9266, 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 "03C2081200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 566726, 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 { 35527, 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 { "10014705 185 17822010951395328862", "10871710 139 18338802213178191669", "12363563 72 14117805725782742914", "12633257 1 17531238500919722032", "12788726 201 18060699468688602691", "13583140 156 13479412846350949814", "14251764 38 18200593739248529672", "14848178 96 18115030818047746444", "14931854 50 18412829092459921580", "15183329 4 18334582322437403750", "16994733 274 16878489152441729685", "17357779 13 13901908860941963618", "17959699 21 18187636986371807037", "1813 80 17539106382337101818", "18186145 218 17749116552042409770", "193927 3 12895078456694567246", "19784866 240 13614241529222540199", "20300324 65 18202567284587580953", "20612939 158 18187645769975806294", "20693207 138 16128359515431882231", "20871999 31 17775287161981518259", "21033648 29 16443062794490857422", "212916 134 13551463731892658413", "21315763 76 18187079585701118868", "21618674 25 15647325300331193883", "21864079 5 18190469259373665008", "22079108 93 17822870722644367651", "22926399 37 18260543429298411511", "23366157 5 17910116807216609255", "23402655 69 18411422813045540886", "235170 7 16630538331910621316", "23559900 14 18129091406570922736", "312425 83 17844831216957457148", "351380 3 11167946857411104876", "4028521 119 18260546744733699676", "474 4 18113620097051937706", "58807428 26 11098128912946148505", "633830 44 18189628132915002506", "9981440 41 18046342200667138290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38787, 10, -2 }, { 1199, 10, -2 }, { 231, 10, -2 }, { 159, 10, -2 }, { 69, 10, -1 }, { 91, 10, -2 }, { 45, 10, -2 }, { 448, 10, -2 }, { -726, 10, -2 }, { 5, 10, -2 }, { 92, 10, -2 }, { -143, 10, -2 }, { -3, 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 { 804293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2249, 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, 95, 3, 71, 24, 84, 65, 86, 60, 80, 44, 81, 90, 6, 51, 34, 92, 75, 73, 85, 50, 87, 45, 78, 69, 94, 91, 7, 88, 40, 36, 96, 89, 19, 26, 47, 70, 63, 39, 68, 23, 8, 59, 9, 83, 37, 20, 43, 28, 52, 82, 22, 57, 29, 74, 2, 42, 56, 55, 38, 76, 27, 58, 66, 72, 67, 18, 32, 54, 17, 31, 21, 49, 33, 35, 16, 77, 41, 93, 53, 48, 30, 61, 10, 64, 12, 15, 46, 4, 11, 25, 79, 62, 5, 14, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.08", "13 0.08", "14 -0.15", "15 0.72", "16 0.14", "17 -0.11", "18 0.28", "19 0.28", "2 -0.36", "20 0.23", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "36 0.15", "4 -0.57", "5 -0.73", "6 -0.57", "7 0.44", "8 -0.14" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 16 17 20 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }