PC-Compounds ::= { { id { id cid 3080846 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 11, 17, 11, 4, 9, 27, 5, 6, 19, 7, 20, 21, 10, 11, 22, 8, 23, 24, 9, 25, 26, 28, 29, 12, 13, 14, 30, 15, 31, 16, 32, 16, 33, 34, 18, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 10, bottom 11, below 22, 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, 37, 38, 39 }, conformers { { x { { -10695, 10, -4 }, { -4296, 10, -4 }, { -4876, 10, -4 }, { -8779, 10, -4 }, { -23831, 10, -4 }, { -735, 10, -4 }, { -32015, 10, -4 }, { -27246, 10, -4 }, { -12155, 10, -4 }, { 14275, 10, -4 }, { -5235, 10, -4 }, { 19116, 10, -4 }, { 22606, 10, -4 }, { 32878, 10, -4 }, { 36368, 10, -4 }, { 41503, 10, -4 }, { -15603, 10, -4 }, { -21279, 10, -4 }, { -6985, 10, -4 }, { -2696, 10, -3 }, { -26292, 10, -4 }, { -2957, 10, -4 }, { -31008, 10, -4 }, { -42642, 10, -4 }, { -29876, 10, -4 }, { -32437, 10, -4 }, { -6793, 10, -4 }, { -8937, 10, -4 }, { -9542, 10, -4 }, { 12871, 10, -4 }, { 187, 10, -2 }, { 3689, 10, -3 }, { 43087, 10, -4 }, { 5222, 10, -3 }, { -7391, 10, -4 }, { -23438, 10, -4 }, { -25132, 10, -4 }, { -29383, 10, -4 }, { -13603, 10, -4 } }, y { { 23588, 10, -4 }, { 1588, 10, -3 }, { -21533, 10, -4 }, { -10086, 10, -4 }, { -7343, 10, -4 }, { 2175, 10, -4 }, { -19754, 10, -4 }, { -31746, 10, -4 }, { -33662, 10, -4 }, { -39, 10, -4 }, { 14478, 10, -4 }, { -7856, 10, -4 }, { 584, 10, -3 }, { -9885, 10, -4 }, { 3812, 10, -4 }, { -405, 10, -3 }, { 35614, 10, -4 }, { 44569, 10, -4 }, { -12447, 10, -4 }, { 736, 10, -4 }, { -4148, 10, -4 }, { 4028, 10, -4 }, { -21945, 10, -4 }, { -17906, 10, -4 }, { -30287, 10, -4 }, { -40791, 10, -4 }, { -1939, 10, -3 }, { -41875, 10, -4 }, { -36559, 10, -4 }, { -12314, 10, -4 }, { 11998, 10, -4 }, { -15941, 10, -4 }, { 8364, 10, -4 }, { -5611, 10, -4 }, { 40744, 10, -4 }, { 33132, 10, -4 }, { 53876, 10, -4 }, { 395, 10, -2 }, { 46987, 10, -4 } }, z { { 3435, 10, -4 }, { -17304, 10, -4 }, { 6672, 10, -4 }, { -1654, 10, -4 }, { -426, 10, -4 }, { 2624, 10, -4 }, { -3882, 10, -4 }, { 4239, 10, -4 }, { 2932, 10, -4 }, { 1499, 10, -4 }, { -5178, 10, -4 }, { -8794, 10, -4 }, { 10801, 10, -4 }, { -9828, 10, -4 }, { 9766, 10, -4 }, { -549, 10, -4 }, { -2579, 10, -4 }, { 8226, 10, -4 }, { -12214, 10, -4 }, { -7136, 10, -4 }, { 9788, 10, -4 }, { 13252, 10, -4 }, { -14583, 10, -4 }, { -1961, 10, -4 }, { 14794, 10, -4 }, { 876, 10, -4 }, { 16462, 10, -4 }, { 9426, 10, -4 }, { -7318, 10, -4 }, { -16436, 10, -4 }, { 18846, 10, -4 }, { -17902, 10, -4 }, { 16983, 10, -4 }, { -1366, 10, -4 }, { -7707, 10, -4 }, { -9824, 10, -4 }, { 3969, 10, -4 }, { 13567, 10, -4 }, { 15652, 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 "002F028E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 298847, 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 { 25371, 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 { "10165383 225 17688892838440372028", "11646440 116 18412266147465455809", "116883 192 18411985788278175126", "12173636 292 18194680371823240356", "12532896 13 18052535478376877188", "12553582 1 18193573369651063679", "12730499 353 17547021723669660113", "12788726 201 18335140920866150698", "13083527 12 16971090351464596098", "13134695 92 18051683649176172407", "13140716 1 18264491856715347106", "13294875 104 17550368654132670344", "136203 1 18410573972409247209", "13681431 1 17829337126172746332", "13955234 65 17256818213671784827", "14178342 30 18264475222992500186", "14955137 171 17546735214900918912", "15490181 7 18051418361809789803", "16945 1 18410017636810930478", "18186145 218 10954274347437883230", "18785283 64 17254289920594649697", "19049666 15 18200029534916133214", "19591789 44 17906459826972559427", "20510252 161 18412257328937741760", "20600515 1 18044356430442048716", "20711985 344 18408603651904202042", "21029758 11 18266448996408846255", "21041028 32 18192445266968927539", "21524375 3 17695335989158027540", "23402539 116 18339066194330839918", "23419403 2 17629175359880032345", "23557571 272 18337104678961945044", "23558518 356 18268703918378782908", "23559900 14 18410005551400830486", "25 1 17625255317401296132", "2748010 2 18196646521899060558", "3084891 72 18409439272441787247", "3091708 16 9348049500182202489", "350125 39 17975696082594867115", "4175511 71 18121513594112368067", "458136 41 17545333972956571953", "532947 4 17259913343135819508", "5902787 121 17899970831304916802", "59755656 520 18121779418038471588", "6442390 28 18051141297833570657", "7364860 26 17473265851958563083", "81228 2 18333735718982808888", "84936 182 17262150333696358144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35371, 10, -2 }, { 561, 10, -2 }, { 485, 10, -2 }, { 106, 10, -2 }, { 459, 10, -2 }, { 507, 10, -2 }, { -16, 10, -2 }, { -285, 10, -2 }, { 37, 10, -2 }, { -658, 10, -2 }, { 88, 10, -2 }, { 4, 10, -1 }, { 24, 10, -2 }, { 38, 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 { 729013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 26, 41, 12, 57, 55, 23, 34, 59, 52, 53, 17, 4, 46, 14, 48, 44, 33, 9, 28, 36, 16, 40, 20, 37, 25, 50, 30, 29, 49, 56, 51, 38, 11, 10, 47, 32, 31, 45, 8, 35, 7, 2, 22, 15, 18, 43, 27, 42, 21, 6, 13, 39, 5, 19, 54, 58, 3, 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 { "20", "1 -0.43", "10 -0.14", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "2 -0.57", "27 0.36", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.27", "6 0.2", "9 0.27" } }, { 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 { 62, 10, -1 } }, { 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 { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 10 12 13 14 15 16 rings", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }