PC-Compounds ::= { { id { id cid 61132229 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 6, 10, 16, 9, 16, 25, 31, 32, 17, 20, 9, 11, 14, 12, 11, 13, 22, 13, 23, 24, 26, 27, 28, 16, 17, 29, 30, 18, 19, 33, 21, 34, 21, 35, 36 }, order { double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 52517, 10, -4 }, { 52874, 10, -4 }, { 60902, 10, -4 }, { -15951, 10, -4 }, { -3804, 10, -4 }, { 55606, 10, -4 }, { -46118, 10, -4 }, { 19959, 10, -4 }, { 9508, 10, -4 }, { 35963, 10, -4 }, { 33185, 10, -4 }, { 12287, 10, -4 }, { 25513, 10, -4 }, { 17276, 10, -4 }, { -27903, 10, -4 }, { -15416, 10, -4 }, { -40704, 10, -4 }, { -462, 10, -2 }, { -58013, 10, -4 }, { -57598, 10, -4 }, { -63884, 10, -4 }, { 41294, 10, -4 }, { 4816, 10, -4 }, { 27459, 10, -4 }, { -5284, 10, -4 }, { 26554, 10, -4 }, { 11663, 10, -4 }, { 11662, 10, -4 }, { -27831, 10, -4 }, { -27437, 10, -4 }, { 56474, 10, -4 }, { 61947, 10, -4 }, { -4153, 10, -3 }, { -62632, 10, -4 }, { -61772, 10, -4 }, { -7309, 10, -3 } }, y { { 7993, 10, -4 }, { 2119, 10, -3 }, { -2674, 10, -4 }, { 9489, 10, -4 }, { -10642, 10, -4 }, { 961, 10, -3 }, { -331, 10, -4 }, { -15642, 10, -4 }, { -6407, 10, -4 }, { 2446, 10, -4 }, { -11216, 10, -4 }, { 7254, 10, -4 }, { 11681, 10, -4 }, { -30334, 10, -4 }, { -11431, 10, -4 }, { -276, 10, -3 }, { -3495, 10, -4 }, { 117, 10, -4 }, { 7451, 10, -4 }, { 6801, 10, -4 }, { 10898, 10, -4 }, { -18446, 10, -4 }, { 15051, 10, -4 }, { 22366, 10, -4 }, { -20692, 10, -4 }, { -36158, 10, -4 }, { -32915, 10, -4 }, { -33533, 10, -4 }, { -17809, 10, -4 }, { -18105, 10, -4 }, { 19119, 10, -4 }, { 2803, 10, -4 }, { -2602, 10, -4 }, { 1048, 10, -3 }, { 9234, 10, -4 }, { 16611, 10, -4 } }, z { { 782, 10, -4 }, { 6924, 10, -4 }, { 6073, 10, -4 }, { 84, 10, -3 }, { 146, 10, -4 }, { -15944, 10, -4 }, { 11834, 10, -4 }, { -31, 10, -4 }, { 29, 10, -3 }, { 592, 10, -4 }, { 119, 10, -4 }, { 761, 10, -4 }, { 914, 10, -4 }, { -539, 10, -4 }, { 117, 10, -4 }, { 411, 10, -4 }, { -143, 10, -4 }, { -12339, 10, -4 }, { -12234, 10, -4 }, { 11538, 10, -4 }, { -11, 10, -3 }, { -201, 10, -4 }, { 1016, 10, -4 }, { 1217, 10, -4 }, { -192, 10, -4 }, { -74, 10, -3 }, { -9581, 10, -4 }, { 8302, 10, -4 }, { 9046, 10, -4 }, { -8577, 10, -4 }, { -19735, 10, -4 }, { -20302, 10, -4 }, { -21744, 10, -4 }, { -21583, 10, -4 }, { 21253, 10, -4 }, { 211, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A4CDC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 412838, 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 { 40615, 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 { "10 15 17240490225506924697", "10411042 1 17835240039785475294", "10906281 52 18188789300079541380", "11089746 13 17632572764403943041", "11796584 16 14764351535362950548", "12236239 1 17775282755498059855", "12616971 3 16153713158299099535", "12730499 353 18335426750660566170", "12788726 201 17131278948276668875", "13073987 5 18338241466932604155", "13631057 29 18127682941478053719", "13675066 3 17894919508084425795", "13685833 64 10087639321026369573", "13955234 65 18336543798951451258", "14123256 34 9367352564990130152", "14251764 18 18413108364692635801", "14528608 73 17988920093678210469", "15081414 286 18335145266998865205", "15183329 4 17489875920637209772", "15188451 53 15575005022199357003", "15348495 7 16950569925336601825", "15716309 27 11169908377580881537", "16079462 125 17968086509038197453", "17870717 6 14117515450934773685", "18222031 100 13973962099413847043", "18335252 98 18410294731960502187", "18681886 176 16128362809624124283", "19489759 90 15123792877599581673", "20281389 69 18260544537221021949", "20645477 56 18040712572247079823", "20645477 70 18340202978006739415", "21033648 29 17386286481495015583", "21150785 3 16271920541252492397", "21641784 216 18262534597459752324", "21709351 56 18338794632254270991", "2297311 6 14405182877111971667", "23402539 116 17132113550189559825", "23402655 69 18272366481784326615", "23536379 177 15698005127996585620", "23559900 14 18271517693431205249", "2767999 5 18411978074416892384", "2838139 119 18412536617765627076", "2916195 48 18113052744878279377", "29717793 49 17203615874102788468", "300161 21 18343579638297162955", "335352 9 18412825794678885830", "34797466 226 14620499165136977971", "34934 24 18411694392096283287", "3545911 37 18409450293406489859", "4072396 5 18336816538343859666", "4073 2 18041003968377211715", "42630746 31 18342457015724953238", "4340502 62 16443061699611852810", "5104073 3 18335135427260627458", "542803 24 17704071781266180139", "543368 44 18131348631444793193", "59682541 52 17131847438864586908", "59755656 215 18409168775443261158", "7495541 125 13407091305277110039", "8272917 22 18341614776347801014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40347, 10, -2 }, { 1672, 10, -2 }, { 188, 10, -2 }, { 1, 10, 0 }, { 73, 10, -1 }, { 103, 10, -2 }, { -17, 10, -2 }, { -778, 10, -2 }, { -44, 10, -2 }, { -209, 10, -2 }, { 5, 10, -2 }, { 7, 10, -1 }, { -23, 10, -2 }, { -2, 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 { 843961, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 229, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 90, 23, 69, 44, 100, 64, 37, 70, 51, 29, 108, 3, 104, 30, 4, 50, 87, 98, 34, 103, 80, 94, 16, 20, 49, 2, 43, 26, 18, 58, 93, 99, 109, 102, 82, 75, 52, 66, 46, 28, 38, 32, 74, 14, 95, 40, 33, 25, 47, 41, 110, 11, 78, 92, 5, 73, 96, 97, 68, 56, 79, 77, 62, 106, 39, 81, 15, 107, 71, 27, 12, 76, 105, 9, 86, 101, 24, 35, 10, 85, 7, 36, 63, 83, 67, 65, 89, 13, 6, 42, 48, 8, 91, 19, 21, 60, 72, 17, 61, 57, 54, 31, 55, 88, 59, 53, 22, 45, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.45", "10 -0.01", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 0.2", "16 0.57", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.16", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "3 -0.65", "31 0.42", "32 0.42", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.55", "6 -0.98", "7 -0.62", "8 -0.14", "9 0.12" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 7 17 18 19 20 21 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 5 } } }