PC-Compounds ::= { { id { id cid 22333445 }, 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, 40 }, element { s, o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 20, 20, 21, 21 }, aid2 { 12, 17, 9, 13, 18, 36, 18, 19, 17, 19, 32, 19, 20, 33, 21, 39, 40, 10, 14, 15, 11, 22, 23, 12, 16, 13, 24, 25, 26, 27, 28, 29, 30, 31, 17, 18, 21, 34, 35, 37, 38 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 706, 10, -4 }, { -39156, 10, -4 }, { 52, 10, -2 }, { -17355, 10, -4 }, { 28212, 10, -4 }, { 1722, 10, -3 }, { 40353, 10, -4 }, { 72048, 10, -4 }, { -42771, 10, -4 }, { -33407, 10, -4 }, { -19174, 10, -4 }, { -16049, 10, -4 }, { -26047, 10, -4 }, { -42698, 10, -4 }, { -57123, 10, -4 }, { -7484, 10, -4 }, { 4033, 10, -4 }, { -7301, 10, -4 }, { 28451, 10, -4 }, { 53401, 10, -4 }, { 5894, 10, -3 }, { -34745, 10, -4 }, { -36021, 10, -4 }, { -24004, 10, -4 }, { -26063, 10, -4 }, { -4676, 10, -3 }, { -48675, 10, -4 }, { -32622, 10, -4 }, { -60746, 10, -4 }, { -57763, 10, -4 }, { -63954, 10, -4 }, { 19109, 10, -4 }, { 39826, 10, -4 }, { 52658, 10, -4 }, { 59907, 10, -4 }, { 4797, 10, -4 }, { 59735, 10, -4 }, { 52174, 10, -4 }, { 75847, 10, -4 }, { 78506, 10, -4 } }, y { { 14372, 10, -4 }, { 17165, 10, -4 }, { -29852, 10, -4 }, { -31394, 10, -4 }, { 1469, 10, -3 }, { -6053, 10, -4 }, { -4915, 10, -4 }, { 10981, 10, -4 }, { 5691, 10, -4 }, { -6204, 10, -4 }, { -1751, 10, -4 }, { 11606, 10, -4 }, { 22635, 10, -4 }, { 9078, 10, -4 }, { 2093, 10, -4 }, { -9892, 10, -4 }, { -2392, 10, -4 }, { -24254, 10, -4 }, { 2454, 10, -4 }, { 1194, 10, -4 }, { 4749, 10, -4 }, { -14143, 10, -4 }, { -10346, 10, -4 }, { 29648, 10, -4 }, { 28252, 10, -4 }, { 832, 10, -4 }, { 18053, 10, -4 }, { 11169, 10, -4 }, { -6764, 10, -4 }, { 177, 10, -4 }, { 10418, 10, -4 }, { -16002, 10, -4 }, { -15003, 10, -4 }, { 10119, 10, -4 }, { -6017, 10, -4 }, { -39618, 10, -4 }, { -4243, 10, -4 }, { 11655, 10, -4 }, { 12823, 10, -4 }, { 4503, 10, -4 } }, z { { -3512, 10, -4 }, { -5183, 10, -4 }, { 115, 10, -4 }, { 1103, 10, -4 }, { -4646, 10, -4 }, { -2399, 10, -4 }, { -3421, 10, -4 }, { 7954, 10, -4 }, { 2816, 10, -4 }, { -541, 10, -4 }, { -1315, 10, -4 }, { -2656, 10, -4 }, { -2896, 10, -4 }, { 1781, 10, -3 }, { -1268, 10, -4 }, { -1079, 10, -4 }, { -219, 10, -3 }, { 119, 10, -4 }, { -3585, 10, -4 }, { -4472, 10, -4 }, { 9247, 10, -4 }, { 6885, 10, -4 }, { -10368, 10, -4 }, { -11049, 10, -4 }, { 6502, 10, -4 }, { 23766, 10, -4 }, { 19767, 10, -4 }, { 21539, 10, -4 }, { 4053, 10, -4 }, { -12042, 10, -4 }, { 778, 10, -4 }, { -1608, 10, -4 }, { -2401, 10, -4 }, { -10791, 10, -4 }, { -9543, 10, -4 }, { 953, 10, -4 }, { 15462, 10, -4 }, { 14403, 10, -4 }, { 17229, 10, -4 }, { 3457, 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 "0154C80500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456767, 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 { 61063, 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 18261109708284530280", "10411042 1 17833550476549086111", "10493431 412 18411421695758074779", "10967382 1 18409170983151292807", "12035758 1 18338529615586963977", "12390115 104 18199483068530521673", "12403259 118 17676212337998071261", "12592029 89 18262243217966040747", "12616971 3 17313383474636894326", "12633257 1 18409447029305451404", "12838862 33 18337373990639025573", "13140716 1 18192725642365412593", "13533116 47 17917151590317169814", "15042514 8 18262807396696982699", "15196674 1 18265053539663699111", "15309172 13 18337401469776156929", "16945 1 18263098647482976037", "1813 80 16371009556124969126", "19591789 44 18409735075423804319", "20600515 1 18270414865841140012", "20645477 56 18410572890483559844", "21033648 29 18339346501082143144", "21236236 1 18341893051784820687", "21478907 32 17906173206836765359", "21524375 3 18342461434940235367", "21859007 373 17750774611198253068", "22224240 67 18412832369967614177", "23198884 109 16486977284303385996", "23402539 116 18341044189852291711", "23419403 2 17058646502857504859", "23558518 356 17827924245494644786", "23559900 14 18270978868899858190", "23622692 88 18114181947704721636", "25147074 1 17896324799840165420", "2748010 2 17974012748036834615", "2916195 48 18131064922742424656", "335352 9 18409168835071604724", "3545911 37 18413673504984510572", "474229 33 18408888434353760215", "5104073 3 18190183373359819384", "5364581 5 18052523663845597288", "542803 24 15985101899429023188", "59755656 215 18339931411888638198", "7226269 152 18202846543667349848", "7364860 26 18050570642924909831", "9981440 41 18261115123768584627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3976, 10, -1 }, { 1294, 10, -2 }, { 246, 10, -2 }, { 89, 10, -2 }, { 1879, 10, -2 }, { 195, 10, -2 }, { -32, 10, -2 }, { -568, 10, -2 }, { -33, 10, -1 }, { -127, 10, -2 }, { 7, 10, -2 }, { -2, 10, -1 }, { -26, 10, -2 }, { 24, 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 { 819167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2304, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 3, 39, 23, 7, 49, 41, 25, 31, 44, 18, 40, 21, 6, 9, 33, 29, 51, 4, 28, 12, 13, 20, 43, 8, 48, 19, 17, 46, 14, 2, 26, 22, 47, 50, 30, 5, 32, 38, 34, 15, 24, 11, 16, 10, 37, 35, 45, 53, 27, 36, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.46", "16 -0.09", "17 0.1", "18 0.81", "19 0.69", "2 -0.56", "20 0.3", "21 0.27", "3 -0.65", "32 0.37", "33 0.37", "36 0.5", "39 0.36", "4 -0.57", "40 0.36", "5 -0.57", "6 -0.49", "7 -0.73", "8 -0.99", "9 0.28" } }, { 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 { 68, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 4 18 anion", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "6 2 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 7 } } }