PC-Compounds ::= { { id { id cid 25561357 }, 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 }, element { cl, s, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 14, 7, 8, 20, 6, 8, 21, 7, 10, 11, 9, 13, 21, 14, 22, 15, 23, 13, 16, 17, 24, 15, 25, 18, 26, 19, 27, 20, 28, 20, 29 }, order { single, single, single, single, single, double, triple, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 21, right 13, rtop 24, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 66847, 10, -4 }, { 17747, 10, -4 }, { -69328, 10, -4 }, { 16315, 10, -4 }, { -16901, 10, -4 }, { 29797, 10, -4 }, { 32588, 10, -4 }, { 9123, 10, -4 }, { -4997, 10, -4 }, { 40582, 10, -4 }, { 45753, 10, -4 }, { -28106, 10, -4 }, { -13431, 10, -4 }, { 53713, 10, -4 }, { 56242, 10, -4 }, { -35049, 10, -4 }, { -3509, 10, -3 }, { -48973, 10, -4 }, { -49014, 10, -4 }, { -55957, 10, -4 }, { -11862, 10, -4 }, { 38562, 10, -4 }, { 47802, 10, -4 }, { -9358, 10, -4 }, { 66462, 10, -4 }, { -29745, 10, -4 }, { -2982, 10, -3 }, { -54382, 10, -4 }, { -54455, 10, -4 } }, y { { 19862, 10, -4 }, { -18078, 10, -4 }, { 3843, 10, -4 }, { 7674, 10, -4 }, { -27218, 10, -4 }, { 4401, 10, -4 }, { -9299, 10, -4 }, { -3307, 10, -4 }, { -3877, 10, -4 }, { 13513, 10, -4 }, { -14184, 10, -4 }, { 6235, 10, -4 }, { 7089, 10, -4 }, { 8719, 10, -4 }, { -4954, 10, -4 }, { 5981, 10, -4 }, { 5683, 10, -4 }, { 5177, 10, -4 }, { 4878, 10, -4 }, { 4626, 10, -4 }, { -16763, 10, -4 }, { 24194, 10, -4 }, { -24846, 10, -4 }, { 1717, 10, -3 }, { -868, 10, -3 }, { 6409, 10, -4 }, { 5878, 10, -4 }, { 4979, 10, -4 }, { 4446, 10, -4 } }, z { { 37, 10, -4 }, { -68, 10, -4 }, { -65, 10, -4 }, { 82, 10, -4 }, { -47, 10, -4 }, { 33, 10, -4 }, { -48, 10, -4 }, { 34, 10, -4 }, { 62, 10, -4 }, { 6, 10, -3 }, { -103, 10, -4 }, { 36, 10, -4 }, { 76, 10, -4 }, { 6, 10, -4 }, { -75, 10, -4 }, { -1206, 10, -3 }, { 12098, 10, -4 }, { -12094, 10, -4 }, { 12064, 10, -4 }, { -32, 10, -4 }, { 2, 10, -4 }, { 124, 10, -4 }, { -167, 10, -4 }, { 89, 10, -4 }, { -119, 10, -4 }, { -21543, 10, -4 }, { 21607, 10, -4 }, { -21509, 10, -4 }, { 21453, 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 "0186090D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 532805, 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 { 25443, 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 17821727273791725528", "10411042 1 17906453230784650702", "10595046 47 18131631166835106237", "10906281 52 17916883373049504712", "11089746 13 17704069612460767760", "11796584 16 13542455467116828500", "12107183 9 17194334676855557067", "12236239 1 17846216627288346953", "12403259 415 18114741534123854269", "12730499 353 18334298643562487586", "12788726 201 17203058382509599096", "12916748 109 18411139099863510620", "13167372 99 18271811151082003968", "13533116 47 17988924423453975514", "13583140 156 17458064867555153665", "13631057 29 18198335350975942047", "15183329 4 16272212980869317988", "15188451 53 15213590060632470881", "15196674 1 18410856603465487110", "17844677 252 18335987458619992532", "17980427 23 17969222420687744542", "19489759 90 14980238431531595537", "19784866 140 11095889250050158821", "200 152 18201153270037899057", "20281389 69 18259700103853910300", "204376 136 18409449176630889155", "20645477 56 18260824925449447276", "20645477 70 18340487755955556550", "21033648 144 18270105933254381820", "21033648 29 18188192248191908781", "21033650 10 16557374603236321320", "21150785 3 15195286460938260960", "21236236 1 18340485672986303071", "21267235 1 18339366254316537102", "220451 1 16702303442563905503", "23198884 109 17132120147106241741", "23402539 116 17988640766312008169", "23402655 69 18273213136503877830", "23536379 177 16271929285394300950", "23559900 14 18200587116181514424", "29717793 49 17417818327448471468", "300161 21 18410570717419843184", "335352 9 18411704271386084830", "34797466 226 14692566654631953872", "34934 24 18408880759247260674", "3545911 37 18409731772736170596", "4073 2 18186808014523328018", "4340502 62 17095242501541395594", "5104073 3 18336541724972195410", "542803 24 17632858615936464752", "59682541 35 18187655747358447699", "59755656 520 18413105065862886311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42065, 10, -2 }, { 163, 10, -1 }, { 186, 10, -2 }, { 9, 10, -1 }, { 28, 10, -2 }, { 88, 10, -2 }, { 0, 10, 0 }, { -721, 10, -2 }, { -2, 10, -2 }, { -183, 10, -2 }, { -1, 10, -2 }, { 119, 10, -2 }, { -15, 10, -2 }, { 3, 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 { 90594, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2351, 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, 5, 3, 4, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.19", "21 0.49", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "4 -0.57", "5 -0.56", "6 0.23", "7 0.04", "8 0.33", "9 0.11" } }, { 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 4 acceptor", "1 5 acceptor", "5 2 4 6 7 8 rings", "6 12 16 17 18 19 20 rings", "6 6 7 10 11 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }