PC-Compounds ::= { { id { id cid 11033588 }, 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, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 10, 7, 32, 13, 20, 16, 18, 17, 7, 11, 12, 8, 22, 9, 23, 24, 10, 13, 14, 25, 26, 27, 28, 29, 30, 15, 16, 31, 16, 17, 19, 19, 21, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 8, below 22, parity clockwise, 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 { { -22322, 10, -4 }, { -34961, 10, -4 }, { 4059, 10, -4 }, { 24592, 10, -4 }, { 29767, 10, -4 }, { -34205, 10, -4 }, { -34209, 10, -4 }, { -21743, 10, -4 }, { -9464, 10, -4 }, { -10443, 10, -4 }, { -45937, 10, -4 }, { -35452, 10, -4 }, { 3219, 10, -4 }, { 1095, 10, -4 }, { 14711, 10, -4 }, { 13667, 10, -4 }, { 28094, 10, -4 }, { 3721, 10, -3 }, { 39507, 10, -4 }, { 4504, 10, -4 }, { 48312, 10, -4 }, { -43105, 10, -4 }, { -22898, 10, -4 }, { -20611, 10, -4 }, { -46154, 10, -4 }, { -55552, 10, -4 }, { -44935, 10, -4 }, { -26946, 10, -4 }, { -44618, 10, -4 }, { -35574, 10, -4 }, { 265, 10, -4 }, { -27501, 10, -4 }, { 49507, 10, -4 }, { 8826, 10, -4 }, { 10688, 10, -4 }, { -5602, 10, -4 }, { 47554, 10, -4 }, { 47739, 10, -4 }, { 58179, 10, -4 } }, y { { 15191, 10, -4 }, { -3945, 10, -4 }, { -25148, 10, -4 }, { 1857, 10, -3 }, { -21794, 10, -4 }, { 752, 10, -3 }, { -5973, 10, -4 }, { -14214, 10, -4 }, { -555, 10, -3 }, { 8389, 10, -4 }, { 16256, 10, -4 }, { 5665, 10, -4 }, { -11531, 10, -4 }, { 16287, 10, -4 }, { -359, 10, -3 }, { 10275, 10, -4 }, { -9691, 10, -4 }, { 12858, 10, -4 }, { -339, 10, -4 }, { -32116, 10, -4 }, { 22881, 10, -4 }, { -11798, 10, -4 }, { -1898, 10, -3 }, { -22046, 10, -4 }, { 25774, 10, -4 }, { 11227, 10, -4 }, { 18883, 10, -4 }, { 199, 10, -4 }, { 28, 10, -3 }, { 15379, 10, -4 }, { 27117, 10, -4 }, { 1697, 10, -4 }, { -4504, 10, -4 }, { -42003, 10, -4 }, { -26901, 10, -4 }, { -33445, 10, -4 }, { 29654, 10, -4 }, { 28834, 10, -4 }, { 18143, 10, -4 } }, z { { -546, 10, -4 }, { 18327, 10, -4 }, { 1675, 10, -4 }, { -133, 10, -4 }, { 1781, 10, -4 }, { -3289, 10, -4 }, { 4184, 10, -4 }, { 1104, 10, -4 }, { 769, 10, -4 }, { -103, 10, -4 }, { 1455, 10, -4 }, { -18514, 10, -4 }, { 1095, 10, -4 }, { -283, 10, -4 }, { 802, 10, -4 }, { 146, 10, -4 }, { 1209, 10, -4 }, { 26, 10, -3 }, { 894, 10, -4 }, { -10744, 10, -4 }, { -88, 10, -4 }, { 1521, 10, -4 }, { -8693, 10, -4 }, { 8696, 10, -4 }, { -3985, 10, -4 }, { -1, 10, -3 }, { 12046, 10, -4 }, { -22711, 10, -4 }, { -21137, 10, -4 }, { -23596, 10, -4 }, { -825, 10, -4 }, { 20972, 10, -4 }, { 1188, 10, -4 }, { -8957, 10, -4 }, { -18126, 10, -4 }, { -14697, 10, -4 }, { 848, 10, -3 }, { -9257, 10, -4 }, { 234, 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 "00A85BF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 766549, 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 { 50817, 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 { "10411042 1 17402612944282138703", "10608611 8 18334854983181263213", "10616163 171 18410576223051218327", "10967382 1 18410854335147410602", "11132069 177 18410288116518155384", "11471102 20 18338511941564399373", "11543360 7 15338836529532466224", "12236239 1 17704072893668159913", "12403259 415 18041278777253163133", "13140716 1 18408604725545637010", "13224815 77 18407759244027072185", "13583140 156 16951107590864959136", "13675066 3 17967818253432682048", "138480 1 17978792312045426550", "14178342 30 17908123723473663194", "14790565 3 18337964509645271508", "15196674 1 18409729568816541552", "15219456 202 18334017181243409713", "15309172 13 18341337768078620611", "15375358 24 18334856074413991321", "15536298 74 18413389826336168524", "16945 1 18268997492236271911", "18186145 218 18272943725525792526", "19591789 44 18195249038351362338", "200 152 18201711869590200869", "204376 136 18412546539155593138", "20645477 70 18339356366584351671", "20739085 24 18192173545420380088", "21267235 1 18410582746969429890", "221490 88 18335427820323596794", "22182313 1 18338816596754225022", "23227448 37 18052256486418992404", "2334 1 18338515351742006574", "23402539 116 18201996659802096812", "23493267 7 17749100093622106729", "23559900 14 18411979131801767074", "25 1 18409444761087660039", "2748010 2 18408606980361152222", "296302 2 18411136922610549125", "335352 9 18193838141457366190", "34934 24 18336539503962263248", "350125 39 18195811988652819955", "474 4 18412261696982635737", "495365 180 18199730505869994321", "5104073 3 18334296448464694649", "633830 44 18201726110857930764", "69090 78 18339921623119677626", "7364860 26 18269557126469757006", "81228 2 17474375254759099379", "8272917 22 18270965613976349117", "9709674 26 18194684770091043999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 836, 10, -2 }, { 276, 10, -2 }, { 97, 10, -2 }, { 8, 10, -1 }, { 153, 10, -2 }, { 11, 10, -2 }, { -477, 10, -2 }, { -18, 10, -2 }, { 155, 10, -2 }, { 44, 10, -2 }, { -108, 10, -2 }, { 13, 10, -2 }, { 25, 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 { 879845, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2191, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 0.08", "13 0.08", "14 -0.15", "15 0.09", "16 0.08", "17 0.47", "18 -0.06", "19 -0.14", "2 -0.68", "20 0.28", "21 0.14", "3 -0.36", "31 0.15", "32 0.4", "33 0.15", "4 -0.16", "5 -0.57", "6 0.28", "7 0.28", "8 0.14", "9 -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 { 18, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 11 12 hydrophobe", "6 1 6 7 8 9 10 rings", "6 4 15 16 17 18 19 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }