PC-Compounds ::= { { id { id cid 20485772 }, 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 { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 10, 17, 34, 17, 5, 6, 8, 18, 7, 19, 20, 7, 21, 22, 23, 24, 9, 25, 26, 10, 11, 13, 14, 27, 13, 14, 15, 28, 29, 16, 17, 30, 31, 32, 33 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 12, top 16, bottom 17, below 30, parity any, type tetrahedral } }, 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 { { 8117, 10, -4 }, { -52564, 10, -4 }, { -37039, 10, -4 }, { 34407, 10, -4 }, { 49411, 10, -4 }, { 36365, 10, -4 }, { 51202, 10, -4 }, { 24994, 10, -4 }, { 10887, 10, -4 }, { 2551, 10, -4 }, { 6109, 10, -4 }, { -15339, 10, -4 }, { -10562, 10, -4 }, { -7002, 10, -4 }, { -29354, 10, -4 }, { -32422, 10, -4 }, { -39763, 10, -4 }, { 32163, 10, -4 }, { 5174, 10, -3 }, { 54737, 10, -4 }, { 30792, 10, -4 }, { 35026, 10, -4 }, { 53316, 10, -4 }, { 5842, 10, -3 }, { 27803, 10, -4 }, { 26098, 10, -4 }, { 1242, 10, -3 }, { -17026, 10, -4 }, { -10565, 10, -4 }, { -31178, 10, -4 }, { -32437, 10, -4 }, { -42244, 10, -4 }, { -24952, 10, -4 }, { -59065, 10, -4 } }, y { { 26519, 10, -4 }, { -3106, 10, -4 }, { 10973, 10, -4 }, { 1913, 10, -4 }, { 308, 10, -3 }, { -13392, 10, -4 }, { -10738, 10, -4 }, { 7212, 10, -4 }, { 3338, 10, -4 }, { 11479, 10, -4 }, { -8763, 10, -4 }, { -4583, 10, -4 }, { 7519, 10, -4 }, { -12725, 10, -4 }, { -8827, 10, -4 }, { -1067, 10, -3 }, { 771, 10, -4 }, { 5865, 10, -4 }, { 3107, 10, -4 }, { 11333, 10, -4 }, { -18957, 10, -4 }, { -18272, 10, -4 }, { -10246, 10, -4 }, { -17412, 10, -4 }, { 3239, 10, -4 }, { 18061, 10, -4 }, { -15204, 10, -4 }, { 13891, 10, -4 }, { -22177, 10, -4 }, { -18466, 10, -4 }, { -1097, 10, -4 }, { -15278, 10, -4 }, { -17154, 10, -4 }, { 3186, 10, -4 } }, z { { 8658, 10, -4 }, { -729, 10, -4 }, { -9352, 10, -4 }, { 2343, 10, -4 }, { -1053, 10, -4 }, { 2269, 10, -4 }, { 5573, 10, -4 }, { -8442, 10, -4 }, { -5392, 10, -4 }, { 2276, 10, -4 }, { -10425, 10, -4 }, { -118, 10, -4 }, { 4912, 10, -4 }, { -7786, 10, -4 }, { 2712, 10, -4 }, { 17713, 10, -4 }, { -3158, 10, -4 }, { 12352, 10, -4 }, { -11767, 10, -4 }, { 3745, 10, -4 }, { 9851, 10, -4 }, { -7454, 10, -4 }, { 16317, 10, -4 }, { 803, 10, -4 }, { -18295, 10, -4 }, { -9488, 10, -4 }, { -16486, 10, -4 }, { 10905, 10, -4 }, { -11794, 10, -4 }, { -2238, 10, -4 }, { 23044, 10, -4 }, { 19225, 10, -4 }, { 22424, 10, -4 }, { -4519, 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 "0138968C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 444749, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30505, 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 { "10130415 120 18412829113886661124", "10465860 250 18410290302735799168", "10922049 32 9943805599448403756", "11132069 177 17775568636995191334", "11401426 45 17846777403851023693", "11796584 16 17748827427354457434", "12119455 92 16487252158247555582", "12236239 1 18333733512055349564", "12251169 10 17917990594739624034", "12403259 226 18268702982582535029", "12403260 363 18201153347547874357", "124424 183 18335138704647136375", "12507557 5 18130508630014309083", "12507560 18 18260266343351094323", "12670546 56 17748818605507253845", "13134695 92 18341609364578374564", "13140716 1 17916024757621442363", "13583140 156 18263928906851427619", "13675066 3 18334293197348406982", "13862211 1 18201432579918706047", "14115302 16 17894919558901255934", "14251731 8 17967811622061192846", "14252887 29 18131079212409698782", "15209294 21 16558486187795425419", "15342168 16 13901038146944430306", "15375462 189 18410574024539438482", "16945 1 17988659518044075765", "17349148 13 17418091052832988463", "17834072 14 18340488867792423254", "18222031 100 17917997187314197356", "19026448 4 17458347493319452581", "192875 21 17489591194607840913", "19784866 240 17603869945464540162", "200 152 18409444769856942630", "20600515 1 17560813164130019392", "20645477 70 18409165476929847070", "21250096 35 18410854352380047034", "21267235 1 18412832357024981990", "21618674 57 18187086144068278281", "22854114 59 15769775745489468370", "23175994 123 18411141328914704965", "23402539 116 17846489314376939389", "23559900 14 17822292447815396220", "26918003 58 18186518804721668266", "2748010 2 17771649865678958749", "34934 24 18129093597494477068", "4072396 5 18201434740303002031", "42 15 18187083953392396390", "465052 167 18412269466494415926", "4990 188 14417852535933230194", "5374978 207 18271800221043837104", "633830 44 13334742365921508663", "69474 34 17774709948879830192", "7495541 125 18337677537341504211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33998, 10, -2 }, { 983, 10, -2 }, { 174, 10, -2 }, { 11, 10, -1 }, { 136, 10, -2 }, { 97, 10, -2 }, { 21, 10, -2 }, { -261, 10, -2 }, { 104, 10, -2 }, { 53, 10, -2 }, { 36, 10, -2 }, { -54, 10, -2 }, { -13, 10, -2 }, { 24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 702102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 72, 38, 75, 50, 57, 89, 64, 69, 67, 91, 17, 93, 46, 79, 54, 29, 62, 85, 80, 58, 68, 65, 49, 77, 71, 48, 66, 59, 33, 92, 70, 35, 73, 61, 53, 40, 94, 74, 81, 44, 19, 21, 86, 42, 47, 90, 26, 63, 78, 84, 18, 36, 43, 55, 23, 3, 31, 83, 7, 56, 30, 88, 11, 51, 34, 39, 32, 8, 6, 25, 12, 10, 24, 27, 45, 87, 15, 37, 22, 16, 28, 76, 13, 4, 5, 9, 52, 41, 14, 2, 60, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.2", "17 0.66", "2 -0.65", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "34 0.5", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 48, 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 { "6", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion", "4 4 5 6 7 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }