PC-Compounds ::= { { id { id cid 6254293 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16 }, aid2 { 7, 9, 9, 14, 28, 5, 6, 10, 7, 11, 8, 9, 12, 15, 17, 18, 19, 20, 21, 13, 22, 14, 23, 14, 24, 16, 25, 26, 27 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -1167, 10, -4 }, { 20757, 10, -4 }, { -47545, 10, -4 }, { 5874, 10, -4 }, { -8219, 10, -4 }, { 15432, 10, -4 }, { -11247, 10, -4 }, { 30051, 10, -4 }, { 12133, 10, -4 }, { 8703, 10, -4 }, { -18957, 10, -4 }, { -243, 10, -2 }, { -32101, 10, -4 }, { -34769, 10, -4 }, { 37547, 10, -4 }, { 47806, 10, -4 }, { 31359, 10, -4 }, { 34463, 10, -4 }, { 19342, 10, -4 }, { 41, 10, -2 }, { 479, 10, -3 }, { -1741, 10, -3 }, { -2625, 10, -3 }, { -40162, 10, -4 }, { 34607, 10, -4 }, { 52935, 10, -4 }, { 51244, 10, -4 }, { -53491, 10, -4 } }, y { { -16529, 10, -4 }, { -2181, 10, -3 }, { -6865, 10, -4 }, { 10861, 10, -4 }, { 6752, 10, -4 }, { 141, 10, -3 }, { -6818, 10, -4 }, { 4205, 10, -4 }, { -13114, 10, -4 }, { 2568, 10, -3 }, { 15748, 10, -4 }, { -11551, 10, -4 }, { 11186, 10, -4 }, { -2462, 10, -4 }, { 5577, 10, -4 }, { -227, 10, -3 }, { 1338, 10, -3 }, { -3569, 10, -4 }, { 28133, 10, -4 }, { 30453, 10, -4 }, { 30373, 10, -4 }, { 26496, 10, -4 }, { -22232, 10, -4 }, { 18445, 10, -4 }, { 13546, 10, -4 }, { -724, 10, -4 }, { -10316, 10, -4 }, { 817, 10, -4 } }, z { { 1331, 10, -4 }, { 3899, 10, -4 }, { -371, 10, -3 }, { 2639, 10, -4 }, { 965, 10, -4 }, { 3911, 10, -4 }, { 351, 10, -4 }, { 6303, 10, -4 }, { 3111, 10, -4 }, { 2665, 10, -4 }, { 34, 10, -4 }, { -1221, 10, -4 }, { -1539, 10, -4 }, { -2183, 10, -4 }, { -6531, 10, -4 }, { -10025, 10, -4 }, { 12154, 10, -4 }, { 12675, 10, -4 }, { 2924, 10, -4 }, { 11385, 10, -4 }, { -6433, 10, -4 }, { 518, 10, -4 }, { -1672, 10, -4 }, { -2239, 10, -4 }, { -13318, 10, -4 }, { -19455, 10, -4 }, { -3619, 10, -4 }, { -4191, 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 "005F6ED500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 456004, 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 { 25397, 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 { "10967382 1 18410569617238283051", "10980938 120 18409726227369149042", "11132069 177 18411130359837217448", "11458722 379 18410581669312186990", "11471102 20 18338508733413772221", "12011746 2 18410008840886499367", "12032990 46 18343587356063289008", "12119455 92 13912320213934049728", "13140716 1 18049995885715696675", "13221675 6 18411697716226520267", "13380535 76 18334855030331101050", "13862211 1 18411131454779740098", "14115302 16 18187653564634190364", "14144814 61 18411411796127437601", "14576447 43 18199169854346757231", "14911166 2 18410576218618854236", "14993402 34 18260830418712683748", "15196674 1 18410571743183803923", "15536298 74 18200590431421610472", "16945 1 18338506538606252419", "1813 80 13901649432507656208", "18186145 218 18343860021919917321", "193761 8 17689714589894756544", "200 152 17346600780866978861", "20645476 183 17749395918274489490", "20871999 31 18338528503459686724", "21267235 1 18411707586003519603", "21501502 16 18265612078722643683", "21637258 2 16128651925315974022", "2334 1 14734509028521457091", "23402539 116 18413107239263693412", "23402655 69 18339349778753301261", "23463225 33 18335975355533605434", "23493267 7 17821453469225283178", "23559900 14 18342744036026572060", "2748010 2 18267857290014266195", "2871803 45 18410288116454864853", "296302 2 14418136227102515996", "3060560 45 17988921184700501238", "3312278 4 18411139125780962145", "4990 188 18059862744471334734", "5104073 3 18337668616552013017", "537710 114 18408041805841589756", "53812653 166 18342166795704016416", "57096353 35 18409724067158751015", "7364860 26 18128815441995074192", "8809292 202 18188491405727916027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31166, 10, -2 }, { 746, 10, -2 }, { 203, 10, -2 }, { 77, 10, -2 }, { 79, 10, -2 }, { 32, 10, -2 }, { -5, 10, -2 }, { -83, 10, -2 }, { -224, 10, -2 }, { 12, 10, -2 }, { 24, 10, -2 }, { 48, 10, -2 }, { 1, 10, -2 }, { -7, 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 { 668407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 172, 10, 0 } } } } }, 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, 4, 3, 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 { "23", "1 -0.23", "10 0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.29", "16 -0.3", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.53", "4 -0.17", "5 0.03", "6 -0.12", "7 0.08", "8 0.28", "9 0.71" } }, { 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 { 2, 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 { "5", "1 16 hydrophobe", "1 2 acceptor", "1 3 donor", "6 1 4 5 6 7 9 rings", "6 5 7 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 3 } } }