PC-Compounds ::= { { id { id cid 56592260 }, 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 }, element { f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 19, 16, 24, 17, 25, 5, 9, 18, 10, 11, 14, 8, 9, 10, 11, 12, 14, 13, 15, 16, 26, 19, 20, 27, 17, 28, 17, 29, 30, 31, 21, 22, 32, 23, 33, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 24542, 10, -4 }, { -25951, 10, -4 }, { -46983, 10, -4 }, { 20025, 10, -4 }, { 27326, 10, -4 }, { -1668, 10, -3 }, { 4941, 10, -4 }, { -814, 10, -3 }, { 6564, 10, -4 }, { 18136, 10, -4 }, { -18709, 10, -4 }, { -10555, 10, -4 }, { 22551, 10, -4 }, { -4153, 10, -4 }, { -31622, 10, -4 }, { -23604, 10, -4 }, { -34126, 10, -4 }, { 2674, 10, -3 }, { 25635, 10, -4 }, { 23733, 10, -4 }, { 29903, 10, -4 }, { 28002, 10, -4 }, { 31086, 10, -4 }, { -14592, 10, -4 }, { -54068, 10, -4 }, { -2133, 10, -4 }, { -3208, 10, -4 }, { -40031, 10, -4 }, { 25224, 10, -4 }, { 37419, 10, -4 }, { 22453, 10, -4 }, { 21358, 10, -4 }, { 32298, 10, -4 }, { 28916, 10, -4 }, { 34403, 10, -4 }, { -935, 10, -3 }, { -7929, 10, -4 }, { -18313, 10, -4 }, { -64109, 10, -4 }, { -49054, 10, -4 }, { -54952, 10, -4 } }, y { { -743, 10, -3 }, { -25397, 10, -4 }, { -7345, 10, -4 }, { 27798, 10, -4 }, { 16546, 10, -4 }, { 29255, 10, -4 }, { 11878, 10, -4 }, { 6598, 10, -4 }, { 25663, 10, -4 }, { 6886, 10, -4 }, { 15928, 10, -4 }, { -7289, 10, -4 }, { -683, 10, -3 }, { 34355, 10, -4 }, { 10842, 10, -4 }, { -11987, 10, -4 }, { -2925, 10, -4 }, { 40581, 10, -4 }, { -13567, 10, -4 }, { -13362, 10, -4 }, { -26839, 10, -4 }, { -26635, 10, -4 }, { -33373, 10, -4 }, { -33979, 10, -4 }, { -9372, 10, -4 }, { -13993, 10, -4 }, { 45132, 10, -4 }, { 1773, 10, -3 }, { 45589, 10, -4 }, { 39055, 10, -4 }, { 4646, 10, -3 }, { -8257, 10, -4 }, { -32085, 10, -4 }, { -31725, 10, -4 }, { -43709, 10, -4 }, { -32733, 10, -4 }, { -32817, 10, -4 }, { -44274, 10, -4 }, { -12962, 10, -4 }, { -16899, 10, -4 }, { 34, 10, -4 } }, z { { 21463, 10, -4 }, { 1482, 10, -4 }, { 3192, 10, -4 }, { -1861, 10, -4 }, { -2485, 10, -4 }, { 1014, 10, -4 }, { -758, 10, -4 }, { 239, 10, -4 }, { -819, 10, -4 }, { -1812, 10, -4 }, { 111, 10, -3 }, { 361, 10, -4 }, { -2229, 10, -4 }, { 58, 10, -4 }, { 2092, 10, -4 }, { 1356, 10, -4 }, { 222, 10, -3 }, { -2318, 10, -4 }, { 9588, 10, -4 }, { -14495, 10, -4 }, { 9138, 10, -4 }, { -14946, 10, -4 }, { -3129, 10, -4 }, { 554, 10, -4 }, { -9016, 10, -4 }, { -326, 10, -4 }, { 38, 10, -4 }, { 2788, 10, -4 }, { 7275, 10, -4 }, { -4087, 10, -4 }, { -10471, 10, -4 }, { -23799, 10, -4 }, { 1834, 10, -3 }, { -24496, 10, -4 }, { -3478, 10, -4 }, { -8985, 10, -4 }, { 9171, 10, -4 }, { 797, 10, -4 }, { -6595, 10, -4 }, { -15183, 10, -4 }, { -14544, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F878400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 884446, 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 { 40725, 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 { "10411042 1 18338519608255615687", "10616163 171 17906455776829085191", "10967382 1 18338802333157051477", "11578080 2 17241594040834642868", "116883 192 18340769239147174695", "12553582 1 18338528438523597567", "12839892 36 18195793288386741304", "13140716 1 18052533558637564600", "138480 1 18410858750173350388", "14178342 30 18053376892788071089", "14223421 5 18337675329243199277", "14790565 3 17331420674775524292", "14863182 85 18047766071776887133", "15042514 8 17689160010763958352", "16752209 62 17901665960406867021", "16945 1 17905328424975623493", "19591789 44 16322038110485943513", "19930381 70 18410575102434324503", "20600515 1 17909824341381261744", "20645477 70 18338234989626016919", "20905425 154 18340778112634251284", "21197605 99 15670998210558500338", "21285901 2 17968923310612603525", "21421861 104 18334295396118728369", "23184049 29 18337673001434260780", "2334 1 18410015420581607385", "23559900 14 18413388756430323999", "34934 24 18195525024613147733", "59755656 215 18337957891311080700", "7364860 26 18340491165827072132", "9709674 26 18411142445917386311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48053, 10, -2 }, { 721, 10, -2 }, { 507, 10, -2 }, { 104, 10, -2 }, { 66, 10, -1 }, { 253, 10, -2 }, { -9, 10, -2 }, { -489, 10, -2 }, { 64, 10, -2 }, { -3, 10, 0 }, { 38, 10, -2 }, { -85, 10, -2 }, { -58, 10, -2 }, { -16, 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 { 1078468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 258, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 4, 5, 3, 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 { "30", "1 -0.19", "10 0.23", "11 0.31", "12 -0.15", "13 0.05", "14 0.16", "15 -0.15", "16 0.08", "17 0.08", "18 0.26", "19 0.19", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.31", "5 -0.71", "6 -0.62", "9 -0.15" } }, { 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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 4 5 7 9 10 rings", "6 13 19 20 21 22 23 rings", "6 6 7 8 9 11 14 rings", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 25, 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 } } }