PC-Compounds ::= { { id { id cid 6456 }, 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 }, element { cl, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20 }, aid2 { 2, 3, 4, 5, 6, 9, 7, 10, 8, 11, 12, 21, 13, 22, 14, 23, 15, 24, 16, 25, 17, 26, 18, 27, 19, 28, 20, 29, 18, 30, 19, 31, 20, 32, 33, 34, 35 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 169, 10, -4 }, { -546, 10, -4 }, { -14788, 10, -4 }, { 5597, 10, -4 }, { 9223, 10, -4 }, { -19811, 10, -4 }, { -394, 10, -4 }, { 6082, 10, -4 }, { -23083, 10, -4 }, { 16351, 10, -4 }, { 1994, 10, -3 }, { -33129, 10, -4 }, { 5038, 10, -4 }, { 14719, 10, -4 }, { -36401, 10, -4 }, { 21784, 10, -4 }, { 28578, 10, -4 }, { -41423, 10, -4 }, { 16126, 10, -4 }, { 25968, 10, -4 }, { -13607, 10, -4 }, { -9089, 10, -4 }, { -2457, 10, -4 }, { -19557, 10, -4 }, { 21034, 10, -4 }, { 2286, 10, -3 }, { -37027, 10, -4 }, { 612, 10, -4 }, { 12719, 10, -4 }, { -42835, 10, -4 }, { 30376, 10, -4 }, { 3743, 10, -3 }, { -51781, 10, -4 }, { 20341, 10, -4 }, { 32721, 10, -4 } }, y { { -108, 10, -4 }, { -108, 10, -4 }, { -2099, 10, -4 }, { 13851, 10, -4 }, { -11777, 10, -4 }, { 4215, 10, -4 }, { 2487, 10, -3 }, { -18676, 10, -4 }, { -10278, 10, -4 }, { 13652, 10, -4 }, { -13918, 10, -4 }, { 2353, 10, -4 }, { 37214, 10, -4 }, { -28992, 10, -4 }, { -12142, 10, -4 }, { 25996, 10, -4 }, { -24234, 10, -4 }, { -5825, 10, -4 }, { 37776, 10, -4 }, { -31771, 10, -4 }, { 10449, 10, -4 }, { 24592, 10, -4 }, { -16651, 10, -4 }, { -15792, 10, -4 }, { 4956, 10, -4 }, { -7982, 10, -4 }, { 7216, 10, -4 }, { 46389, 10, -4 }, { -34829, 10, -4 }, { -18599, 10, -4 }, { 26451, 10, -4 }, { -263, 10, -2 }, { -7309, 10, -4 }, { 47388, 10, -4 }, { -3977, 10, -3 } }, z { { 24785, 10, -4 }, { 5872, 10, -4 }, { 1914, 10, -4 }, { 1837, 10, -4 }, { 1716, 10, -4 }, { -9465, 10, -4 }, { 6936, 10, -4 }, { -9502, 10, -4 }, { 9587, 10, -4 }, { -6385, 10, -4 }, { 9709, 10, -4 }, { -1317, 10, -3 }, { 337, 10, -3 }, { -1318, 10, -3 }, { 5879, 10, -4 }, { -9949, 10, -4 }, { 603, 10, -3 }, { -5499, 10, -4 }, { -5071, 10, -4 }, { -5414, 10, -4 }, { -15836, 10, -4 }, { 13403, 10, -4 }, { -15831, 10, -4 }, { 18246, 10, -4 }, { -10761, 10, -4 }, { 18273, 10, -4 }, { -22065, 10, -4 }, { 714, 10, -3 }, { -22119, 10, -4 }, { 11784, 10, -4 }, { -1658, 10, -3 }, { 11977, 10, -4 }, { -8407, 10, -4 }, { -7865, 10, -4 }, { -8305, 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 "0000193800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 901638, 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 { 15223, 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 { "1 1 18192995043640557893", "11101153 10 18265343803299382998", "11322862 65 17402627735895408844", "11578080 2 17415820428025028632", "116883 192 18053097316012773245", "11833330 49 17904481805237711808", "12532896 13 17546447142458685692", "12553582 1 18195264225308637967", "12592029 89 18192436491786317490", "12617007 42 18194385724524347397", "12730499 353 18192719075703503179", "12788726 201 17688306789767171426", "13004483 165 18050273774400658467", "13134695 92 18264187184609500311", "13140716 1 17979073009068164785", "13149001 5 17970887991651417989", "13681431 1 18411135809833996897", "13911987 19 18119559702141898686", "13955234 65 18339080518605694675", "14004458 79 17834686989044778150", "14022347 108 17975414607960937603", "14817 1 15611816906733944571", "14955137 171 18339636867046435682", "15309172 13 17833277793448759217", "15490181 7 17761768872433758416", "15502722 9 18337392754971112727", "16945 1 18261953062870707793", "17134986 127 17977659037299740389", "17357779 13 17840281355677977199", "17539 30 17763454020058723703", "1813 80 18057339292007959303", "19591789 44 17762341709460112278", "20600515 1 17682361837759686345", "20711985 344 17689147911941630723", "20905425 154 18041827480662991309", "21041028 32 18266750082280206841", "21285901 2 17481689872174903069", "21452121 199 18339349778088688723", "21524375 3 17830453143349297880", "23114952 82 18260828215637067317", "23419403 2 17752451375230736708", "23557571 272 17977933601932508398", "238 59 18122039139269273575", "25 1 17909846649056385677", "25222932 49 16548119077985273019", "2748010 2 18196069076298776112", "298252 57 17830732423582143184", "3060560 45 18122621923107718133", "3729539 64 18121247478239583860", "458136 41 18121514710851168739", "46194498 28 18120341394901005327", "5262128 65 18337387150133795315", "5845 1 15451145375672742849", "6442390 28 17545610405873402587", "6669772 16 18053395580644495940", "7364860 26 18337387240095837597", "81228 2 17834956373630469633", "84936 31 18200297931157972538", "9925002 15 17906470834873967348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41346, 10, -2 }, { 488, 10, -2 }, { 456, 10, -2 }, { 151, 10, -2 }, { 532, 10, -2 }, { 294, 10, -2 }, { -55, 10, -2 }, { -275, 10, -2 }, { 103, 10, -2 }, { -505, 10, -2 }, { 96, 10, -2 }, { 1, 10, -1 }, { -25, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 905634, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2182, 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, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.29", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.72", "20 -0.15", "21 0.15", "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 -0.14", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.14", "5 -0.14", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "3", "6 3 6 9 12 15 18 rings", "6 4 7 10 13 16 19 rings", "6 5 8 11 14 17 20 rings" } } }, count { heavy-atom 20, 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 1 } } }