PC-Compounds ::= { { id { id cid 658532 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 21, 22, 23 }, aid2 { 10, 20, 21, 20, 5, 7, 10, 6, 9, 9, 12, 10, 11, 13, 14, 15, 20, 16, 24, 18, 25, 17, 26, 19, 27, 17, 28, 29, 19, 30, 31, 22, 32, 33, 23, 34 }, order { double, single, single, double, single, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, triple, 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 }, conformers { { x { { 8781, 10, -4 }, { -28911, 10, -4 }, { -11335, 10, -4 }, { 14532, 10, -4 }, { 11886, 10, -4 }, { 21917, 10, -4 }, { 26765, 10, -4 }, { -7339, 10, -4 }, { 31156, 10, -4 }, { 5564, 10, -4 }, { -1907, 10, -3 }, { 34233, 10, -4 }, { -7555, 10, -4 }, { 43485, 10, -4 }, { -31091, 10, -4 }, { 46511, 10, -4 }, { 51076, 10, -4 }, { -19578, 10, -4 }, { -31345, 10, -4 }, { -1913, 10, -3 }, { -29991, 10, -4 }, { -40835, 10, -4 }, { -49728, 10, -4 }, { 308, 10, -2 }, { 1553, 10, -4 }, { 47096, 10, -4 }, { -40465, 10, -4 }, { 52596, 10, -4 }, { 60652, 10, -4 }, { -19777, 10, -4 }, { -40709, 10, -4 }, { -20503, 10, -4 }, { -31939, 10, -4 }, { -57616, 10, -4 } }, y { { 12715, 10, -4 }, { -11559, 10, -4 }, { -867, 10, -3 }, { 4523, 10, -4 }, { 3316, 10, -4 }, { -3171, 10, -4 }, { -1218, 10, -4 }, { 17067, 10, -4 }, { -6043, 10, -4 }, { 11332, 10, -4 }, { 9572, 10, -4 }, { -2734, 10, -4 }, { 30212, 10, -4 }, { -12685, 10, -4 }, { 15257, 10, -4 }, { -937, 10, -3 }, { -14267, 10, -4 }, { 35894, 10, -4 }, { 28417, 10, -4 }, { -4197, 10, -4 }, { -25299, 10, -4 }, { -31849, 10, -4 }, { -37243, 10, -4 }, { 993, 10, -4 }, { 36132, 10, -4 }, { -16521, 10, -4 }, { 9763, 10, -4 }, { -10739, 10, -4 }, { -19383, 10, -4 }, { 46144, 10, -4 }, { 32857, 10, -4 }, { -30359, 10, -4 }, { -25827, 10, -4 }, { -42027, 10, -4 } }, z { { 18452, 10, -4 }, { 1386, 10, -4 }, { 15969, 10, -4 }, { -162, 10, -3 }, { -14837, 10, -4 }, { -20576, 10, -4 }, { 1333, 10, -4 }, { 2292, 10, -4 }, { -10953, 10, -4 }, { 6695, 10, -4 }, { 2706, 10, -4 }, { 13068, 10, -4 }, { -2309, 10, -4 }, { -11869, 10, -4 }, { -1507, 10, -4 }, { 12019, 10, -4 }, { -225, 10, -4 }, { -6523, 10, -4 }, { -6123, 10, -4 }, { 7475, 10, -4 }, { 526, 10, -3 }, { -2059, 10, -4 }, { -8056, 10, -4 }, { 22647, 10, -4 }, { -2662, 10, -4 }, { -21357, 10, -4 }, { -1189, 10, -4 }, { 20924, 10, -4 }, { -732, 10, -4 }, { -10108, 10, -4 }, { -9373, 10, -4 }, { 3144, 10, -4 }, { 16033, 10, -4 }, { -13376, 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 "000A0C6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 606281, 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 { 3055, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11370993 70 18048314444927212566", "11582403 64 16256928575369541848", "11796584 16 18124035629512017966", "12236239 1 16951983751440732176", "12293681 25 18053915567844778773", "12363563 72 18338241590732801123", "12500047 106 18119810210098650436", "12553582 1 18190478227492277931", "12788726 201 18187664499816091571", "13004483 165 18268704086041107167", "13083527 12 18194676188709612728", "13583140 156 18130494233595344530", "13899415 180 18267290122841271775", "15042514 8 18335989692656652961", "16752209 62 18187365415368329914", "17539 30 18409443683562688765", "1813 80 18196096762286103467", "19141452 34 18272381871295512235", "20626108 58 18198908208980831283", "21452121 199 18264490765751507612", "21728266 224 18261663805925232778", "21781051 124 17899722093201581897", "22849339 104 18267598909140263615", "23402539 116 18191861219519704036", "23419403 2 17631432609738067785", "23536364 44 18190717861583231175", "23557571 272 18272366438707936201", "23559900 14 18197218041092660374", "23598288 3 18042427771331050701", "23622692 118 18336827584487827534", "463206 1 18116709814800067515", "5207 123 18269834388827576271", "7471813 234 18188209922039678678", "9709674 26 18198061387400503726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44078, 10, -2 }, { 953, 10, -2 }, { 414, 10, -2 }, { 143, 10, -2 }, { 529, 10, -2 }, { 33, 10, -2 }, { 7, 10, -2 }, { 93, 10, -1 }, { 105, 10, -2 }, { -849, 10, -2 }, { 93, 10, -2 }, { 116, 10, -2 }, { 15, 10, -2 }, { 23, 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 { 965937, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2369, 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, 82, 57, 125, 118, 140, 122, 32, 71, 95, 133, 46, 56, 135, 24, 60, 48, 81, 17, 100, 143, 131, 5, 31, 93, 137, 64, 124, 39, 138, 116, 129, 73, 20, 84, 136, 112, 4, 121, 142, 69, 117, 107, 66, 36, 79, 144, 134, 59, 92, 103, 10, 49, 98, 14, 113, 68, 70, 33, 45, 78, 77, 123, 127, 90, 52, 126, 23, 30, 110, 89, 115, 53, 47, 139, 9, 29, 108, 34, 111, 132, 114, 99, 3, 130, 85, 119, 62, 83, 63, 41, 101, 88, 38, 61, 106, 55, 21, 141, 96, 2, 67, 18, 65, 44, 120, 28, 40, 128, 74, 27, 94, 109, 8, 19, 16, 97, 86, 13, 12, 76, 42, 87, 7, 25, 72, 26, 37, 91, 54, 75, 58, 22, 102, 11, 105, 6, 104, 15, 50, 51, 80, 43, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.49", "11 0.09", "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 -0.43", "20 0.63", "21 0.48", "22 -0.2", "23 -0.18", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.18", "4 0.56", "5 -0.42", "6 -0.23", "7 -0.15", "8 0.09", "9 0.23" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 23 hydrophobe", "1 3 acceptor", "5 4 5 6 7 9 rings", "6 7 9 12 14 16 17 rings", "6 8 11 13 15 18 19 rings" } } }, count { heavy-atom 23, 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 } } }