PC-Compounds ::= { { id { id cid 9219421 }, 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 { s, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 24 }, aid2 { 2, 3, 8, 12, 21, 23, 20, 10, 10, 11, 26, 17, 20, 37, 23, 13, 14, 25, 15, 16, 27, 28, 29, 30, 31, 32, 18, 33, 19, 34, 18, 19, 35, 36, 21, 22, 24, 38, 24, 39 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -46709, 10, -4 }, { -51748, 10, -4 }, { -48733, 10, -4 }, { 38069, 10, -4 }, { 14162, 10, -4 }, { 71085, 10, -4 }, { 52143, 10, -4 }, { -52312, 10, -4 }, { 11723, 10, -4 }, { 58494, 10, -4 }, { -49955, 10, -4 }, { -29291, 10, -4 }, { -63387, 10, -4 }, { -4155, 10, -3 }, { -2398, 10, -3 }, { -21294, 10, -4 }, { -2021, 10, -4 }, { -10235, 10, -4 }, { -7549, 10, -4 }, { 19137, 10, -4 }, { 33684, 10, -4 }, { 43404, 10, -4 }, { 51542, 10, -4 }, { 5532, 10, -3 }, { -44717, 10, -4 }, { -55031, 10, -4 }, { -6928, 10, -3 }, { -62039, 10, -4 }, { -69282, 10, -4 }, { -39602, 10, -4 }, { -46586, 10, -4 }, { -319, 10, -2 }, { -30178, 10, -4 }, { -2541, 10, -3 }, { -6788, 10, -4 }, { -1268, 10, -4 }, { 17023, 10, -4 }, { 42422, 10, -4 }, { 65386, 10, -4 } }, y { { -9072, 10, -4 }, { 35, 10, -4 }, { -23366, 10, -4 }, { -1723, 10, -4 }, { 21723, 10, -4 }, { -11068, 10, -4 }, { -22139, 10, -4 }, { -4226, 10, -4 }, { -293, 10, -4 }, { -11544, 10, -4 }, { 9657, 10, -4 }, { -6456, 10, -4 }, { 16416, 10, -4 }, { 9299, 10, -4 }, { 5835, 10, -4 }, { -16747, 10, -4 }, { -2361, 10, -4 }, { 79, 10, -2 }, { -14684, 10, -4 }, { 11325, 10, -4 }, { 10133, 10, -4 }, { 19206, 10, -4 }, { -271, 10, -4 }, { 12422, 10, -4 }, { 1551, 10, -3 }, { -11193, 10, -4 }, { 16634, 10, -4 }, { 26733, 10, -4 }, { 11079, 10, -4 }, { 19429, 10, -4 }, { 3715, 10, -4 }, { 4451, 10, -4 }, { 13924, 10, -4 }, { -26381, 10, -4 }, { 17709, 10, -4 }, { -2276, 10, -3 }, { -8283, 10, -4 }, { 29406, 10, -4 }, { 16361, 10, -4 } }, z { { -7275, 10, -4 }, { -17378, 10, -4 }, { -8674, 10, -4 }, { 1112, 10, -4 }, { -9463, 10, -4 }, { 7735, 10, -4 }, { 9288, 10, -4 }, { 8003, 10, -4 }, { -2225, 10, -4 }, { 6526, 10, -4 }, { 12663, 10, -4 }, { -5776, 10, -4 }, { 14996, 10, -4 }, { 25343, 10, -4 }, { -9277, 10, -4 }, { -1125, 10, -4 }, { -3419, 10, -4 }, { -809, 10, -3 }, { 63, 10, -4 }, { -5195, 10, -4 }, { -3221, 10, -4 }, { -5112, 10, -4 }, { 2109, 10, -4 }, { -1605, 10, -4 }, { 5077, 10, -4 }, { 15042, 10, -4 }, { 5762, 10, -4 }, { 18404, 10, -4 }, { 22535, 10, -4 }, { 29011, 10, -4 }, { 33313, 10, -4 }, { 23531, 10, -4 }, { -13019, 10, -4 }, { 1716, 10, -4 }, { -11016, 10, -4 }, { 3738, 10, -4 }, { 1199, 10, -4 }, { -8535, 10, -4 }, { -1789, 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 "008CAD5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 397651, 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 { 61007, 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 { "10912923 1 18271247217570190852", "11315181 36 18271524303216893037", "12107183 9 18411985715147777584", "12236239 1 18343021116312495128", "12596602 18 17988922301650214306", "13073987 5 18269837677928012457", "13167372 99 18343868805344276488", "13533116 47 18409443709495899192", "13551218 46 18334009484630743566", "13685833 64 18040713659000373570", "13785724 45 18054516803390514350", "14251764 18 18342457063059017316", "14251764 30 15791732988511970776", "14466204 15 17703515423708068889", "15183329 4 18411417315112927278", "15352257 5 15430036530873534872", "1577012 14 18343869934825716628", "17844677 252 17966969426208876284", "18769570 83 17274830120957407817", "18927931 339 15936408953614921631", "19489759 90 17060341842397138359", "20567600 75 17095520690746804967", "20645477 70 18260258660530450614", "21130935 74 18343016718651703602", "21267235 1 18260266331299732742", "21365058 113 16008758995975596982", "21403212 168 18338518539356930585", "21591340 7 18343021061374992241", "21682296 61 18114179679561504122", "220451 1 18335425698667391790", "2297311 6 14779267510163335863", "2303208 19 16587744239418073024", "23081809 10 18342176708435781572", "23402539 116 18060702810099643717", "23522609 53 18193021354848408908", "23559900 14 18190449644458458164", "23569943 247 17896586315666794650", "2838139 119 17418092084190201065", "3004659 81 17822001013790383222", "34797466 226 14851901265410881678", "3663271 9 18271806864894111336", "46194498 28 16298104294588418006", "5104073 3 18338797926530993474", "542803 24 17917996113213631836", "6299153 45 18270122305611321611", "7226269 152 17775011171889470441", "9965369 4 18413951680861893899", "999808 66 17168150001098643754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4476, 10, -1 }, { 1762, 10, -2 }, { 207, 10, -2 }, { 144, 10, -2 }, { 1099, 10, -2 }, { 29, 10, -2 }, { -49, 10, -2 }, { 3, 10, -1 }, { -572, 10, -2 }, { -17, 10, -2 }, { -18, 10, -2 }, { -192, 10, -2 }, { -39, 10, -2 }, { -329, 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 { 935198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2552, 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, 7, 18, 15, 3, 9, 13, 10, 11, 8, 2, 6, 16, 4, 17, 14, 19, 5, 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 { "30", "1 1.45", "10 0.96", "11 0.36", "12 -0.01", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.71", "21 0.05", "22 -0.15", "23 0.22", "24 -0.15", "26 0.42", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.28", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.91", "9 -0.55" } }, { 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 { 7, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 11 13 14 hydrophobe", "5 4 21 22 23 24 rings", "6 12 15 16 17 18 19 rings" } } }, count { heavy-atom 24, 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 2 } } }