PC-Compounds ::= { { id { id cid 69049571 }, 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, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 23, 24, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 26, 21, 28, 22, 29, 24, 27, 8, 10, 16, 14, 23, 25, 9, 13, 11, 30, 31, 12, 15, 17, 32, 33, 14, 18, 19, 34, 20, 23, 25, 24, 19, 35, 21, 36, 37, 22, 38, 22, 39, 40, 27, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, triple, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -15577, 10, -4 }, { 33209, 10, -4 }, { 50863, 10, -4 }, { -2855, 10, -4 }, { -12005, 10, -4 }, { 15645, 10, -4 }, { -31432, 10, -4 }, { -22905, 10, -4 }, { -2005, 10, -3 }, { -2588, 10, -4 }, { -31827, 10, -4 }, { 10851, 10, -4 }, { -35609, 10, -4 }, { 19747, 10, -4 }, { -6845, 10, -4 }, { -10417, 10, -4 }, { -45333, 10, -4 }, { 15479, 10, -4 }, { -46888, 10, -4 }, { 33099, 10, -4 }, { 28884, 10, -4 }, { 37701, 10, -4 }, { 259, 10, -3 }, { -4359, 10, -4 }, { -20415, 10, -4 }, { -14074, 10, -4 }, { -8011, 10, -4 }, { 23486, 10, -4 }, { 59634, 10, -4 }, { -17031, 10, -4 }, { -11527, 10, -4 }, { -31211, 10, -4 }, { -30889, 10, -4 }, { -37899, 10, -4 }, { -54031, 10, -4 }, { 8417, 10, -4 }, { -56755, 10, -4 }, { 4015, 10, -3 }, { -1, 10, -3 }, { -114, 10, -4 }, { -18294, 10, -4 }, { -6546, 10, -4 }, { 28716, 10, -4 }, { 19206, 10, -4 }, { 15827, 10, -4 }, { 69733, 10, -4 }, { 59721, 10, -4 }, { 56649, 10, -4 } }, y { { -24092, 10, -4 }, { -16925, 10, -4 }, { 4017, 10, -4 }, { -27662, 10, -4 }, { -754, 10, -4 }, { 30181, 10, -4 }, { 25617, 10, -4 }, { 1214, 10, -4 }, { 5001, 10, -4 }, { 9632, 10, -4 }, { 3086, 10, -4 }, { 7966, 10, -4 }, { 33, 10, -4 }, { 18644, 10, -4 }, { 21508, 10, -4 }, { -13179, 10, -4 }, { 3692, 10, -4 }, { -3938, 10, -4 }, { 2367, 10, -4 }, { 16985, 10, -4 }, { -5327, 10, -4 }, { 515, 10, -3 }, { 31383, 10, -4 }, { -15201, 10, -4 }, { 23775, 10, -4 }, { -36541, 10, -4 }, { -38249, 10, -4 }, { -27163, 10, -4 }, { -1222, 10, -4 }, { 15558, 10, -4 }, { -764, 10, -4 }, { 10719, 10, -4 }, { -6631, 10, -4 }, { -2642, 10, -4 }, { 5095, 10, -4 }, { -11744, 10, -4 }, { 2718, 10, -4 }, { 25096, 10, -4 }, { 4094, 10, -3 }, { -7568, 10, -4 }, { -444, 10, -2 }, { -47705, 10, -4 }, { -35704, 10, -4 }, { -30654, 10, -4 }, { -2408, 10, -3 }, { -1579, 10, -4 }, { 5255, 10, -4 }, { -1137, 10, -3 } }, z { { -96, 10, -3 }, { 14298, 10, -4 }, { 9611, 10, -4 }, { -25658, 10, -4 }, { -2127, 10, -4 }, { -8725, 10, -4 }, { -17118, 10, -4 }, { 5882, 10, -4 }, { 20274, 10, -4 }, { -4313, 10, -4 }, { 30007, 10, -4 }, { -71, 10, -3 }, { 1609, 10, -4 }, { -3126, 10, -4 }, { -10087, 10, -4 }, { -8051, 10, -4 }, { 23515, 10, -4 }, { 5149, 10, -4 }, { 10282, 10, -4 }, { 458, 10, -4 }, { 8632, 10, -4 }, { 6283, 10, -4 }, { -12062, 10, -4 }, { -1989, 10, -3 }, { -13967, 10, -4 }, { -6721, 10, -4 }, { -18492, 10, -4 }, { 16352, 10, -4 }, { -342, 10, -4 }, { 2053, 10, -3 }, { 24094, 10, -4 }, { 37853, 10, -4 }, { 35015, 10, -4 }, { -8666, 10, -4 }, { 29856, 10, -4 }, { 7535, 10, -4 }, { 5798, 10, -4 }, { -1304, 10, -4 }, { -16528, 10, -4 }, { -26254, 10, -4 }, { -659, 10, -4 }, { -23467, 10, -4 }, { 20781, 10, -4 }, { 689, 10, -3 }, { 23552, 10, -4 }, { 3835, 10, -4 }, { -9166, 10, -4 }, { -3157, 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 "041D9CE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1279328, 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 { 55865, 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 { "10906281 52 17974850571228634965", "11552529 35 17558818727615475374", "11578080 2 17840600197651313513", "12293681 25 17687190790567171655", "12422481 6 18117291255120097409", "12553582 1 18188194486275285322", "13140716 1 18118690052246649680", "133893 2 17125630619178866871", "13583140 156 17968097581601185955", "13965767 371 18269857349216098489", "14840074 17 18408611370245042032", "15064986 96 18126861395062753939", "15420108 30 18272091535716970987", "18603816 31 16917065534855032798", "19319366 153 16248858611430801911", "20602899 9 17987495105234244029", "20739085 24 18124900991515524929", "21033648 29 18200858604911369608", "22182313 1 18265902354161437604", "23419403 2 17621905101202576901", "23559900 14 16950851409040715125", "266924 78 16381146288559586935", "3380486 145 18117260665561402101", "352729 6 17688006636479253124", "4017518 198 17917718989477208006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55839, 10, -2 }, { 811, 10, -2 }, { 4, 10, 0 }, { 232, 10, -2 }, { 574, 10, -2 }, { 236, 10, -2 }, { -48, 10, -2 }, { -146, 10, -2 }, { -53, 10, -1 }, { -42, 10, -2 }, { 303, 10, -2 }, { -213, 10, -2 }, { 7, 10, -1 }, { -91, 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 { 123124, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2942, 10, -1 } } } } }, 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, 16, 7, 18, 17, 4, 2, 3, 9, 10, 14, 13, 11, 6, 5, 12, 8, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.15", "10 0.1", "11 0.14", "13 -0.15", "14 0.31", "15 0.07", "16 0.18", "17 -0.29", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.16", "24 -0.07", "25 0.48", "26 -0.07", "27 -0.07", "28 0.28", "29 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.15", "40 0.15", "41 0.15", "42 0.15", "5 -0.3", "6 -0.62", "7 -0.56", "8 -0.04", "9 0.14" } }, { 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 { 58, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 acceptor", "6 1 4 16 24 26 27 rings", "6 12 14 18 20 21 22 rings", "6 6 10 12 14 15 23 rings", "6 8 9 11 13 17 19 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 1 } } }