PC-Compounds ::= { { id { id cid 66485719 }, 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 { cl, cl, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 19, 23, 6, 14, 7, 9, 25, 7, 11, 7, 8, 24, 12, 13, 10, 11, 17, 18, 26, 15, 27, 16, 28, 20, 29, 30, 19, 31, 19, 32, 21, 33, 22, 34, 35, 36, 37, 23, 38, 23, 39 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 24, 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 { { 53707, 10, -4 }, { -71398, 10, -4 }, { 25157, 10, -4 }, { -6232, 10, -4 }, { 2284, 10, -4 }, { 17708, 10, -4 }, { 4818, 10, -4 }, { 26841, 10, -4 }, { -16464, 10, -4 }, { -29775, 10, -4 }, { -10966, 10, -4 }, { 25057, 10, -4 }, { 36939, 10, -4 }, { 19132, 10, -4 }, { 33372, 10, -4 }, { 45256, 10, -4 }, { -4077, 10, -3 }, { -31653, 10, -4 }, { 43472, 10, -4 }, { 27197, 10, -4 }, { -53641, 10, -4 }, { -44524, 10, -4 }, { -55518, 10, -4 }, { 15813, 10, -4 }, { -6685, 10, -4 }, { -15781, 10, -4 }, { 17225, 10, -4 }, { 38456, 10, -4 }, { 8878, 10, -4 }, { 18926, 10, -4 }, { 31862, 10, -4 }, { 53063, 10, -4 }, { -39582, 10, -4 }, { -23283, 10, -4 }, { 22834, 10, -4 }, { 27615, 10, -4 }, { 3753, 10, -3 }, { -62118, 10, -4 }, { -45838, 10, -4 } }, y { { -37133, 10, -4 }, { -15469, 10, -4 }, { 22333, 10, -4 }, { 3989, 10, -4 }, { 14559, 10, -4 }, { 10212, 10, -4 }, { 9774, 10, -4 }, { -1782, 10, -4 }, { 516, 10, -3 }, { 16, 10, -3 }, { 11714, 10, -4 }, { -13641, 10, -4 }, { -853, 10, -4 }, { 33347, 10, -4 }, { -24568, 10, -4 }, { -11779, 10, -4 }, { 6498, 10, -4 }, { -11011, 10, -4 }, { -23636, 10, -4 }, { 45813, 10, -4 }, { 1665, 10, -4 }, { -15844, 10, -4 }, { -9506, 10, -4 }, { 10018, 10, -4 }, { -27, 10, -3 }, { 14543, 10, -4 }, { -14498, 10, -4 }, { 8221, 10, -4 }, { 34878, 10, -4 }, { 31717, 10, -4 }, { -33747, 10, -4 }, { -10924, 10, -4 }, { 15255, 10, -4 }, { -16238, 10, -4 }, { 54554, 10, -4 }, { 47671, 10, -4 }, { 44627, 10, -4 }, { 6711, 10, -4 }, { -24573, 10, -4 } }, z { { -4812, 10, -4 }, { 5324, 10, -4 }, { 3228, 10, -4 }, { 4275, 10, -4 }, { -13302, 10, -4 }, { 5825, 10, -4 }, { -1323, 10, -4 }, { 3132, 10, -4 }, { -4707, 10, -4 }, { -2275, 10, -4 }, { -15471, 10, -4 }, { 10257, 10, -4 }, { -6446, 10, -4 }, { 9695, 10, -4 }, { 7807, 10, -4 }, { -8896, 10, -4 }, { -8066, 10, -4 }, { 5862, 10, -4 }, { -177, 10, -3 }, { 6745, 10, -4 }, { -5717, 10, -4 }, { 8213, 10, -4 }, { 2422, 10, -4 }, { 16664, 10, -4 }, { 1344, 10, -3 }, { -24726, 10, -4 }, { 17741, 10, -4 }, { -12225, 10, -4 }, { 6164, 10, -4 }, { 20533, 10, -4 }, { 13431, 10, -4 }, { -16411, 10, -4 }, { -144, 10, -2 }, { 10426, 10, -4 }, { 11662, 10, -4 }, { -4039, 10, -4 }, { 10173, 10, -4 }, { -10283, 10, -4 }, { 14556, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F67DD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477228, 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 { 30447, 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 { "10369192 42 17900534885482223772", "114674 6 18187358865654031994", "11475781 23 17097737341481732887", "12107183 9 18127702530596492145", "12403259 118 11382672682228133310", "12516196 113 18341330003194604154", "12616971 3 17275101761002140709", "12730499 353 18264773340540714920", "13402501 40 18334579001415639211", "13533116 47 18339364166793379489", "13540713 4 18189314849632570021", "13544592 145 18260546727685783755", "13583140 156 17913206744227849393", "13673619 4 18260271810934210591", "13685833 64 18408325484342531067", "13757389 114 16678111215010758268", "13955234 65 18270960279611708600", "14251764 30 18340208488091181526", "14866123 147 17906734700695553025", "15142526 21 17265806690932227561", "15188451 53 16127786640188803527", "15927050 60 17982450700589453542", "17349148 13 16988840592711057021", "17844677 252 18412830205241312849", "17859628 70 18411418457600673010", "1813 80 17917717847062820556", "20369508 70 18410853265737522648", "20505436 4 17415000441401223492", "20645477 70 18411134766251954551", "20693207 138 18113329800054132813", "20832881 197 18337673014366447361", "21033648 29 15697437694044553521", "21033650 10 16153986816466928373", "21049683 271 18335708265072925436", "21065198 57 18410853296113789897", "21130935 74 18339087116208633603", "21344244 78 17989196062370172848", "21682296 61 18408328766151518123", "21713013 43 17823134532384010726", "221357 26 18334014964861463163", "2215653 11 18261103059548380231", "22182313 1 17823112649541422965", "22950370 63 18339648815439782782", "23559900 14 18410003339107609721", "239999 70 18341053012073865318", "2871803 45 17822293444538108698", "3004659 81 17895476921471964442", "31174 14 18410566310382899756", "3421961 26 18412542119935133952", "437815 12 18339641127179401719", "46194498 28 17385729135492792607", "465052 167 18343023276459973591", "5104073 3 18059574641975263809", "5309563 4 18269274560714193766", "5486654 36 18265625290168738065", "621550 34 18190167078312504781", "621550 5 18261389992985782996", "6442390 28 17619346945624904936", "77188 2 18341612565056945344", "7970288 3 18197778804407542766", "8863177 126 18334862761757816419", "960060 61 17748832907685176046", "9709674 26 18115027545134869963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46124, 10, -2 }, { 1412, 10, -2 }, { 411, 10, -2 }, { 113, 10, -2 }, { 1747, 10, -2 }, { 315, 10, -2 }, { 16, 10, -2 }, { -1301, 10, -2 }, { -25, 10, -2 }, { -799, 10, -2 }, { -108, 10, -2 }, { -5, 10, -2 }, { 2, 10, -1 }, { 19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 978282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2602, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 26, 17, 16, 8, 14, 22, 10, 5, 18, 25, 4, 23, 19, 20, 24, 11, 2, 13, 6, 21, 7, 3, 9, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.05", "11 0.08", "12 -0.15", "13 -0.15", "14 0.28", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "21 -0.15", "22 -0.15", "23 0.18", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "3 -0.56", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 0.03", "5 -0.57", "6 0.6", "7 0.01", "8 -0.14", "9 -0.2" } }, { 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 { 5, 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 { "6", "1 3 acceptor", "1 4 donor", "3 4 5 7 cation", "5 4 5 7 9 11 rings", "6 10 17 18 21 22 23 rings", "6 8 12 13 15 16 19 rings" } } }, count { heavy-atom 23, 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 2 } } }