PC-Compounds ::= { { id { id cid 12005295 }, 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, 41, 42, 43, 44, 45, 46, 47, 48 }, element { br, s, o, o, n, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 3, 4, 5, 18, 9, 11, 13, 15, 20, 8, 10, 12, 9, 28, 29, 30, 31, 13, 14, 12, 32, 33, 34, 16, 15, 17, 19, 35, 36, 37, 21, 38, 23, 24, 22, 39, 40, 41, 42, 22, 43, 44, 25, 45, 26, 46, 27, 47, 27, 48 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -58119, 10, -4 }, { -32115, 10, -4 }, { -34894, 10, -4 }, { -35928, 10, -4 }, { -15504, 10, -4 }, { 47303, 10, -4 }, { 11268, 10, -4 }, { 5671, 10, -4 }, { -9527, 10, -4 }, { 25364, 10, -4 }, { -11409, 10, -4 }, { 329, 10, -3 }, { 35288, 10, -4 }, { 3154, 10, -3 }, { 45319, 10, -4 }, { 34465, 10, -4 }, { 26739, 10, -4 }, { -39257, 10, -4 }, { 54572, 10, -4 }, { 60245, 10, -4 }, { 35878, 10, -4 }, { 49577, 10, -4 }, { -42514, 10, -4 }, { -41491, 10, -4 }, { -48158, 10, -4 }, { -47135, 10, -4 }, { -50468, 10, -4 }, { 8361, 10, -4 }, { 10086, 10, -4 }, { -13102, 10, -4 }, { -12207, 10, -4 }, { -16547, 10, -4 }, { -13682, 10, -4 }, { 7481, 10, -4 }, { 41101, 10, -4 }, { 24342, 10, -4 }, { 37235, 10, -4 }, { 16093, 10, -4 }, { 6526, 10, -3 }, { 63593, 10, -4 }, { 59409, 10, -4 }, { 67365, 10, -4 }, { 32232, 10, -4 }, { 56497, 10, -4 }, { -40802, 10, -4 }, { -38927, 10, -4 }, { -50696, 10, -4 }, { -48859, 10, -4 } }, y { { -37968, 10, -4 }, { 20079, 10, -4 }, { 24074, 10, -4 }, { 28476, 10, -4 }, { 16171, 10, -4 }, { 7275, 10, -4 }, { 7511, 10, -4 }, { 1061, 10, -3 }, { 9009, 10, -4 }, { 4549, 10, -4 }, { 10282, 10, -4 }, { 7264, 10, -4 }, { 13827, 10, -4 }, { -814, 10, -3 }, { -6153, 10, -4 }, { 2842, 10, -3 }, { -21167, 10, -4 }, { 4132, 10, -4 }, { -16586, 10, -4 }, { 13538, 10, -4 }, { -317, 10, -2 }, { -29423, 10, -4 }, { 104, 10, -4 }, { -4095, 10, -4 }, { -12496, 10, -4 }, { -16696, 10, -4 }, { -20896, 10, -4 }, { 20922, 10, -4 }, { 4057, 10, -4 }, { 13162, 10, -4 }, { -1615, 10, -4 }, { 859, 10, -4 }, { 17422, 10, -4 }, { 4765, 10, -4 }, { 33886, 10, -4 }, { 32236, 10, -4 }, { 30839, 10, -4 }, { -23118, 10, -4 }, { -14944, 10, -4 }, { 17192, 10, -4 }, { 21782, 10, -4 }, { 6294, 10, -4 }, { -41769, 10, -4 }, { -37749, 10, -4 }, { 6483, 10, -4 }, { -1035, 10, -4 }, { -15619, 10, -4 }, { -23124, 10, -4 } }, z { { 5798, 10, -4 }, { -3338, 10, -4 }, { -16969, 10, -4 }, { 7817, 10, -4 }, { -1934, 10, -4 }, { 2701, 10, -4 }, { 67, 10, -3 }, { -13014, 10, -4 }, { -13532, 10, -4 }, { 997, 10, -4 }, { 11163, 10, -4 }, { 11504, 10, -4 }, { 3079, 10, -4 }, { -714, 10, -4 }, { 401, 10, -4 }, { 5412, 10, -4 }, { -3113, 10, -4 }, { -825, 10, -4 }, { -767, 10, -4 }, { 4479, 10, -4 }, { -4303, 10, -4 }, { -3145, 10, -4 }, { 12023, 10, -4 }, { -11746, 10, -4 }, { 14007, 10, -4 }, { -9763, 10, -4 }, { 3114, 10, -4 }, { -15643, 10, -4 }, { -20624, 10, -4 }, { -23003, 10, -4 }, { -13191, 10, -4 }, { 13137, 10, -4 }, { 19147, 10, -4 }, { 21225, 10, -4 }, { -1371, 10, -4 }, { 3754, 10, -4 }, { 15725, 10, -4 }, { -4048, 10, -4 }, { 64, 10, -4 }, { -5261, 10, -4 }, { 11597, 10, -4 }, { 8488, 10, -4 }, { -6158, 10, -4 }, { -4118, 10, -4 }, { 20641, 10, -4 }, { -21842, 10, -4 }, { 24104, 10, -4 }, { -18357, 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 "00B72FAF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516982, 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 { 40706, 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 { "11135609 12 18114473339861171443", "11370993 144 18340489937640687253", "11405975 8 18270401577259623529", "11443803 9 17680432440906343700", "11552529 35 18273211998073884561", "11796584 16 18264485075215090186", "11963148 33 18264763436462707530", "12107183 9 17767974138119940720", "12236239 1 17345461601765457716", "12422481 6 15769223730311884036", "12596602 18 17203612618037744786", "12623949 98 18270132304084521623", "12633257 1 16343144757374928351", "12730499 353 18340769338691305080", "13103583 49 17561094635175798587", "13167823 11 18342173336865211908", "13544653 18 18410858780533734901", "13583140 156 18343291561660871829", "13782708 43 18113896014784410482", "13941219 33 18341059549546781795", "14251751 18 18411140203649292450", "14950920 106 17704078421338569371", "15361156 5 18041860444673982141", "15510800 12 17678186086557230651", "15537594 2 17917709157790255399", "15799311 1 18339100218987528874", "17349148 13 16298386863811409209", "17492 89 18411700984575215779", "17844677 252 18343304730141182356", "21033650 10 16371286589335362476", "21197605 99 18267869565564438218", "21623969 137 18411416233113757026", "21673915 165 18410854377802113295", "221490 88 18411699855325851572", "22393880 68 18041837298915785059", "23424784 1240 18342468005898015054", "23559900 14 18339914909996571648", "314194 84 18200870798517973447", "32027 91 17975967670884358274", "4015057 19 18200010864778213557", "4073 2 18408323263496071552", "444735 86 18261944224087333243", "484989 97 18411709755980687598", "508706 21 17749398026802608899", "5104073 3 18271522001314844064", "6431902 208 18411135870375684343", "7970288 3 18194123156332017731", "8863177 126 18410015403686743806", "9709674 26 18335425659733241074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54374, 10, -2 }, { 1538, 10, -2 }, { 391, 10, -2 }, { 122, 10, -2 }, { 81, 10, -2 }, { 222, 10, -2 }, { -13, 10, -2 }, { 952, 10, -2 }, { 168, 10, -2 }, { 11, 10, -1 }, { -4, 10, -2 }, { 131, 10, -2 }, { -31, 10, -2 }, { 172, 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 { 1160345, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3108, 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, 9, 11, 18, 21, 4, 8, 12, 20, 22, 17, 5, 23, 10, 2, 19, 16, 15, 3, 7, 6, 14, 13 } } } } }, 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 -0.11", "10 -0.05", "11 0.49", "12 -0.29", "13 -0.33", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.01", "19 -0.15", "2 1.45", "20 0.26", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "3 -0.65", "34 0.15", "38 0.15", "39 0.15", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.85", "6 0.05", "7 -0.09", "8 0.14", "9 0.36" } }, { 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 { 38, 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 { "8", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "5 6 10 13 14 15 rings", "6 14 15 17 19 21 22 rings", "6 18 23 24 25 26 27 rings", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 27, 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 } } }