PC-Compounds ::= { { id { id cid 54207181 }, 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 { o, o, o, o, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 19, 28, 19, 25, 48, 6, 8, 12, 7, 13, 9, 10, 9, 11, 30, 17, 18, 14, 31, 15, 32, 16, 15, 19, 33, 20, 21, 22, 34, 23, 35, 25, 36, 26, 37, 24, 38, 24, 39, 40, 27, 27, 41, 42, 29, 43, 44, 45, 46, 47 }, order { double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 8422, 10, -4 }, { -5861, 10, -3 }, { -55443, 10, -4 }, { 33755, 10, -4 }, { -10706, 10, -4 }, { 2807, 10, -4 }, { 6882, 10, -4 }, { -15228, 10, -4 }, { -448, 10, -3 }, { 20421, 10, -4 }, { -29092, 10, -4 }, { -19054, 10, -4 }, { 10878, 10, -4 }, { -37156, 10, -4 }, { -32106, 10, -4 }, { 22634, 10, -4 }, { 26671, 10, -4 }, { 27325, 10, -4 }, { -51332, 10, -4 }, { 22745, 10, -4 }, { 33424, 10, -4 }, { 39824, 10, -4 }, { 40479, 10, -4 }, { 46729, 10, -4 }, { 33645, 10, -4 }, { 44323, 10, -4 }, { 44434, 10, -4 }, { -72766, 10, -4 }, { -79425, 10, -4 }, { -4843, 10, -4 }, { -32782, 10, -4 }, { -14757, 10, -4 }, { -3869, 10, -3 }, { 21454, 10, -4 }, { 22633, 10, -4 }, { 14347, 10, -4 }, { 33555, 10, -4 }, { 44686, 10, -4 }, { 45859, 10, -4 }, { 5697, 10, -3 }, { 52733, 10, -4 }, { 52955, 10, -4 }, { -76454, 10, -4 }, { -75006, 10, -4 }, { -75696, 10, -4 }, { -77126, 10, -4 }, { -90279, 10, -4 }, { 25535, 10, -4 } }, y { { -11775, 10, -4 }, { -3887, 10, -4 }, { 9156, 10, -4 }, { -2504, 10, -3 }, { 243, 10, -4 }, { 1587, 10, -4 }, { 13717, 10, -4 }, { 11623, 10, -4 }, { 20054, 10, -4 }, { 18466, 10, -4 }, { 12271, 10, -4 }, { -10381, 10, -4 }, { -8274, 10, -4 }, { 1995, 10, -4 }, { -977, 10, -3 }, { -14985, 10, -4 }, { 20275, 10, -4 }, { 21268, 10, -4 }, { 3003, 10, -4 }, { -16921, 10, -4 }, { -19273, 10, -4 }, { 24885, 10, -4 }, { 25879, 10, -4 }, { 27687, 10, -4 }, { -23146, 10, -4 }, { -25498, 10, -4 }, { -27435, 10, -4 }, { -3838, 10, -4 }, { -11887, 10, -4 }, { 29719, 10, -4 }, { 21104, 10, -4 }, { -18943, 10, -4 }, { -18018, 10, -4 }, { 18241, 10, -4 }, { 19882, 10, -4 }, { -13723, 10, -4 }, { -17794, 10, -4 }, { 26308, 10, -4 }, { 28048, 10, -4 }, { 31275, 10, -4 }, { -28821, 10, -4 }, { -32287, 10, -4 }, { 6477, 10, -4 }, { -8297, 10, -4 }, { -22182, 10, -4 }, { -765, 10, -3 }, { -12063, 10, -4 }, { -2145, 10, -3 } }, z { { 23681, 10, -4 }, { 2113, 10, -4 }, { -1675, 10, -3 }, { -2799, 10, -3 }, { 3079, 10, -4 }, { 5326, 10, -4 }, { 206, 10, -4 }, { -3525, 10, -4 }, { -5386, 10, -4 }, { 777, 10, -4 }, { -6828, 10, -4 }, { 6538, 10, -4 }, { 11943, 10, -4 }, { -348, 10, -3 }, { 3428, 10, -4 }, { 5384, 10, -4 }, { 13116, 10, -4 }, { -11014, 10, -4 }, { -7038, 10, -4 }, { -8429, 10, -4 }, { 13116, 10, -4 }, { 13662, 10, -4 }, { -10469, 10, -4 }, { 1869, 10, -4 }, { -14511, 10, -4 }, { 7033, 10, -4 }, { -6781, 10, -4 }, { -13, 10, -4 }, { 10944, 10, -4 }, { -1024, 10, -3 }, { -11944, 10, -4 }, { 11589, 10, -4 }, { 5887, 10, -4 }, { 22438, 10, -4 }, { -20727, 10, -4 }, { -14547, 10, -4 }, { 23881, 10, -4 }, { 23269, 10, -4 }, { -19651, 10, -4 }, { 2295, 10, -4 }, { 13048, 10, -4 }, { -11462, 10, -4 }, { 203, 10, -4 }, { -9769, 10, -4 }, { 1097, 10, -3 }, { 20776, 10, -4 }, { 9623, 10, -4 }, { -31751, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033B22CD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831099, 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 { 40698, 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 { "10369192 42 17970626518285183668", "11408170 132 17531517695595814509", "11607047 141 17631469911681825101", "11963148 33 18118676858266067035", "12156800 1 11781692019622530852", "12422481 6 18194369331061317160", "12730499 353 18339082695510632649", "12741549 16 17557968573220142066", "13073987 5 18411421718198626297", "133893 2 18265358173885149024", "13533116 47 18273497879644667753", "13617811 41 16877666777488124999", "13955234 65 18201712977016556274", "15081414 286 18335137618211094245", "15238133 3 14418401153902824597", "15721738 202 18130790031654764306", "15799311 1 17489304243996428631", "16112460 7 18341342158363619571", "17844677 252 18335420124216780513", "17909252 39 18342745078922721184", "1813 80 18057607560308121382", "20600515 1 17619321240509175072", "20645477 70 18411136930910171149", "20691752 17 17313673633558059368", "20771845 65 17775005623092261402", "20775438 99 18337663225952428759", "21279426 13 18261101921466631213", "21344244 246 18341060640679530230", "22149856 69 18041294214457524865", "22182313 1 17968957394882064739", "23559900 14 18259981552765073700", "239999 70 18333726914194409099", "27425 322 15792871099517660660", "3298306 158 18265337381858752676", "3411729 13 18336259137224466544", "4093350 32 18202847655778678811", "4340502 62 18114176488590441049", "44802255 64 17613184149393316652", "46194498 28 18412262800652120126", "5104073 3 18410856530503940705", "54076057 127 18200323224689987763", "57527295 17 17983890842158387732", "59755656 215 18335137618231881436", "6669772 16 18260826033641063778", "6823239 73 18188482489043350705", "70251023 43 18339367340120304586", "9831232 110 18129668491915934335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56835, 10, -2 }, { 145, 10, -1 }, { 35, 10, -1 }, { 163, 10, -2 }, { 3339, 10, -2 }, { 8, 10, -2 }, { -27, 10, -2 }, { 295, 10, -2 }, { -23, 10, -2 }, { -74, 10, -1 }, { -52, 10, -2 }, { -131, 10, -2 }, { 67, 10, -2 }, { 185, 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 { 1262266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3039, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 38, 12, 31, 76, 35, 17, 50, 85, 46, 29, 65, 67, 22, 79, 39, 78, 72, 77, 57, 87, 18, 59, 36, 33, 58, 61, 14, 32, 26, 16, 37, 21, 13, 64, 51, 15, 20, 30, 66, 8, 41, 42, 1, 80, 71, 34, 52, 84, 74, 3, 11, 88, 90, 6, 40, 23, 4, 7, 27, 44, 92, 83, 9, 70, 86, 56, 5, 10, 73, 53, 47, 82, 68, 55, 62, 89, 25, 91, 81, 63, 43, 45, 24, 49, 28, 69, 54, 48, 19, 75, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.05", "11 -0.11", "12 -0.18", "13 0.57", "14 0.01", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 0.71", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "48 0.45", "5 0.33", "6 -0.24", "7 -0.05", "8 -0.2", "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 { 6, 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 1 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "5 5 6 7 8 9 rings", "6 10 17 18 22 23 24 rings", "6 16 20 21 25 26 27 rings", "6 5 8 11 12 14 15 rings" } } }, count { heavy-atom 29, 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 3 } } }