PC-Compounds ::= { { id { id cid 42993266 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 4, 7, 10, 14, 17, 5, 8, 19, 6, 20, 21, 7, 9, 11, 22, 23, 24, 12, 25, 14, 13, 26, 13, 27, 28, 15, 16, 29, 18, 30, 18, 31, 32 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 8, below 19, 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 }, conformers { { x { { -4618, 10, -4 }, { 3744, 10, -4 }, { -23841, 10, -4 }, { 203, 10, -3 }, { 15824, 10, -4 }, { 24881, 10, -4 }, { 17635, 10, -4 }, { -2563, 10, -4 }, { 38745, 10, -4 }, { -6203, 10, -4 }, { 2421, 10, -3 }, { 45418, 10, -4 }, { 38196, 10, -4 }, { -20198, 10, -4 }, { -28737, 10, -4 }, { -41861, 10, -4 }, { -36675, 10, -4 }, { -45986, 10, -4 }, { -5298, 10, -4 }, { 18491, 10, -4 }, { 16179, 10, -4 }, { 4416, 10, -4 }, { -12398, 10, -4 }, { -3274, 10, -4 }, { 44316, 10, -4 }, { 18969, 10, -4 }, { 56279, 10, -4 }, { 43541, 10, -4 }, { -25407, 10, -4 }, { -4886, 10, -3 }, { -39386, 10, -4 }, { -56167, 10, -4 } }, y { { 21919, 10, -4 }, { 5, 10, -3 }, { -2957, 10, -4 }, { -14776, 10, -4 }, { -2091, 10, -3 }, { -9133, 10, -4 }, { 2783, 10, -4 }, { -18882, 10, -4 }, { -9184, 10, -4 }, { 9757, 10, -4 }, { 14973, 10, -4 }, { 3024, 10, -4 }, { 15013, 10, -4 }, { 5208, 10, -4 }, { 93, 10, -2 }, { 4718, 10, -4 }, { -7207, 10, -4 }, { -3696, 10, -4 }, { -18261, 10, -4 }, { -29203, 10, -4 }, { -24297, 10, -4 }, { -15373, 10, -4 }, { -1477, 10, -3 }, { -29783, 10, -4 }, { -18458, 10, -4 }, { 24426, 10, -4 }, { 3266, 10, -4 }, { 24452, 10, -4 }, { 15848, 10, -4 }, { 7692, 10, -4 }, { -1375, 10, -3 }, { -7391, 10, -4 } }, z { { 1946, 10, -4 }, { 565, 10, -4 }, { 11102, 10, -4 }, { -409, 10, -4 }, { 2791, 10, -4 }, { 1141, 10, -4 }, { 328, 10, -4 }, { -1444, 10, -3 }, { 1143, 10, -4 }, { 1145, 10, -4 }, { -455, 10, -4 }, { 222, 10, -4 }, { -551, 10, -4 }, { 962, 10, -4 }, { -9155, 10, -4 }, { -8841, 10, -4 }, { 11073, 10, -4 }, { 1433, 10, -4 }, { 6919, 10, -4 }, { -3826, 10, -4 }, { 13206, 10, -4 }, { -22123, 10, -4 }, { -1685, 10, -3 }, { -15212, 10, -4 }, { 1935, 10, -4 }, { -113, 10, -3 }, { 185, 10, -4 }, { -1225, 10, -4 }, { -17137, 10, -4 }, { -16591, 10, -4 }, { 19291, 10, -4 }, { 1876, 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 "0290067200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 611992, 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 { 25457, 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 { "10 15 18261662797251737040", "10608611 8 18260263006309451325", "10967382 1 18411136944174854986", "11132069 177 18272080626004089042", "11370993 70 17385721391820050227", "11471102 20 18410009936071543404", "11615757 297 18202566176480581657", "12236239 1 17418375792401614241", "12715332 25 17988639697049904550", "13140716 1 18197209463715884000", "13583140 156 16806702123340334832", "13862211 1 18412258416060462974", "14787075 74 18189902087419717483", "15196674 1 18409167701194891825", "15219456 202 18260267434562859385", "15309172 13 18273497866306286407", "15375358 24 18187081741663444147", "15375462 6 18334575698600703502", "16945 1 18339366266737215314", "18175812 5 18113618980038629053", "18186145 218 17846498162225885704", "200 152 18272365365403851497", "20261772 1 18271526489118077655", "20279233 1 18040721355091177243", "204376 136 18341333387338559614", "20645477 70 18340200800020126223", "21267235 1 18410864239495196842", "21501502 16 18123469375831473169", "21682296 61 18056482738723530462", "221490 88 18264493888509301338", "22854114 59 18408324397288127968", "23227448 37 18118688961615068028", "23402539 116 17203611467213206472", "23493267 7 17967807224125711601", "23557571 272 17312821542232292573", "23559900 14 17895751799204439138", "26918003 58 18187080650340908904", "2748010 2 18267591393332441498", "2871803 45 18335137557579690488", "296302 2 17676209056753228725", "5104073 3 18335419019629600960", "537710 114 18413390955496167304", "633830 44 17988377995590733204", "69090 78 18202561804499344814", "9709674 26 18263927644278910767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 858, 10, -2 }, { 193, 10, -2 }, { 95, 10, -2 }, { 173, 10, -2 }, { 18, 10, -2 }, { -11, 10, -2 }, { -1, 10, 0 }, { 31, 10, -2 }, { -98, 10, -2 }, { -19, 10, -2 }, { 75, 10, -2 }, { 24, 10, -2 }, { 29, 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 { 776966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1924, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 15, 11, 16, 6, 13, 8, 5, 12, 10, 2, 7, 4, 14, 3 } } } } }, 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 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.4", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "2 -0.48", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "4 0.3", "5 0.14", "6 -0.14", "7 0.12", "9 -0.15" } }, { 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 { 26, 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 1 acceptor", "1 3 acceptor", "5 2 4 5 6 7 rings", "6 3 14 15 16 17 18 rings", "6 6 7 9 11 12 13 rings" } } }, count { heavy-atom 18, 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 1 } } }