PC-Compounds ::= { { id { id cid 51486339 }, 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, 49 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 13, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 18, 11, 12, 21, 25, 22, 26, 9, 12, 28, 11, 17, 34, 14, 16, 11, 13, 27, 12, 14, 29, 30, 31, 32, 33, 18, 16, 19, 20, 24, 35, 36, 37, 21, 38, 23, 39, 22, 23, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 13, bottom 11, below 27, parity counterclockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -8734, 10, -4 }, { 23535, 10, -4 }, { 41122, 10, -4 }, { -35057, 10, -4 }, { -57541, 10, -4 }, { 30809, 10, -4 }, { 46013, 10, -4 }, { -1095, 10, -4 }, { 40082, 10, -4 }, { 2096, 10, -3 }, { 35398, 10, -4 }, { 3212, 10, -3 }, { 41054, 10, -4 }, { 8756, 10, -4 }, { -2284, 10, -3 }, { -10798, 10, -4 }, { 44151, 10, -4 }, { 6401, 10, -4 }, { -23195, 10, -4 }, { -34123, 10, -4 }, { -34832, 10, -4 }, { -46115, 10, -4 }, { -4576, 10, -3 }, { 41412, 10, -4 }, { -23107, 10, -4 }, { -68618, 10, -4 }, { 4994, 10, -3 }, { 22586, 10, -4 }, { 24915, 10, -4 }, { 18158, 10, -4 }, { 4425, 10, -3 }, { 48238, 10, -4 }, { 31379, 10, -4 }, { 5553, 10, -3 }, { 53271, 10, -4 }, { 35822, 10, -4 }, { 12621, 10, -4 }, { -14161, 10, -4 }, { -34593, 10, -4 }, { -54155, 10, -4 }, { 32247, 10, -4 }, { 4963, 10, -3 }, { 40281, 10, -4 }, { -14822, 10, -4 }, { -20556, 10, -4 }, { -25084, 10, -4 }, { -7214, 10, -3 }, { -66389, 10, -4 }, { -76823, 10, -4 } }, y { { 28117, 10, -4 }, { -15795, 10, -4 }, { 19771, 10, -4 }, { -22536, 10, -4 }, { -14079, 10, -4 }, { 3964, 10, -4 }, { -19527, 10, -4 }, { 15893, 10, -4 }, { -6768, 10, -4 }, { 25866, 10, -4 }, { -143, 10, -2 }, { 16519, 10, -4 }, { -16079, 10, -4 }, { 24969, 10, -4 }, { 8716, 10, -4 }, { 16679, 10, -4 }, { -27446, 10, -4 }, { 32496, 10, -4 }, { -3214, 10, -4 }, { 12958, 10, -4 }, { -10902, 10, -4 }, { -6661, 10, -4 }, { 5269, 10, -4 }, { -18722, 10, -4 }, { -26154, 10, -4 }, { -9034, 10, -4 }, { -2376, 10, -4 }, { 1976, 10, -4 }, { 36096, 10, -4 }, { 23809, 10, -4 }, { -10618, 10, -4 }, { -24132, 10, -4 }, { -2073, 10, -3 }, { -17866, 10, -4 }, { -33301, 10, -4 }, { -34372, 10, -4 }, { 4011, 10, -3 }, { -6126, 10, -4 }, { 2226, 10, -3 }, { 9203, 10, -4 }, { -12874, 10, -4 }, { -11681, 10, -4 }, { -24878, 10, -4 }, { -27953, 10, -4 }, { -18864, 10, -4 }, { -35644, 10, -4 }, { 535, 10, -4 }, { -8514, 10, -4 }, { -16187, 10, -4 } }, z { { -14703, 10, -4 }, { -3945, 10, -4 }, { 206, 10, -4 }, { 12636, 10, -4 }, { -1351, 10, -4 }, { 13734, 10, -4 }, { -8347, 10, -4 }, { 6755, 10, -4 }, { 11289, 10, -4 }, { 1216, 10, -3 }, { -1091, 10, -4 }, { 7905, 10, -4 }, { 23274, 10, -4 }, { 3384, 10, -4 }, { -1869, 10, -4 }, { -2079, 10, -4 }, { -2028, 10, -3 }, { -7929, 10, -4 }, { 5351, 10, -4 }, { -8888, 10, -4 }, { 5552, 10, -4 }, { -1468, 10, -4 }, { -8689, 10, -4 }, { -32355, 10, -4 }, { 19533, 10, -4 }, { -8787, 10, -4 }, { 9343, 10, -4 }, { 19365, 10, -4 }, { 12019, 10, -4 }, { 22563, 10, -4 }, { 32212, 10, -4 }, { 21413, 10, -4 }, { 2549, 10, -3 }, { -521, 10, -3 }, { -21799, 10, -4 }, { -1867, 10, -3 }, { -12418, 10, -4 }, { 10609, 10, -4 }, { -14469, 10, -4 }, { -14318, 10, -4 }, { -31058, 10, -4 }, { -34039, 10, -4 }, { -41331, 10, -4 }, { 12596, 10, -4 }, { 27301, 10, -4 }, { 24627, 10, -4 }, { -4788, 10, -4 }, { -19499, 10, -4 }, { -7595, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03119E8300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686992, 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 { 45678, 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 { "10319926 262 11455884763623147028", "10692045 39 18200328649829502659", "10928967 22 18188219731508164939", "13402501 40 18335693962029417706", "13533116 47 18130785707145170233", "13911882 115 18272649035541315328", "14251740 57 18131353007320181342", "14681488 357 18271535251225843326", "14790565 3 17542491740195353181", "14866123 147 18048583834130469753", "15664445 248 18041570264189622404", "1813 80 17168135754645176301", "1979834 28 17917419960873439130", "20403669 9 18335975415578758163", "20645477 70 18411410743776404800", "20693207 138 18336546019306611596", "21279426 13 18335690617104774277", "21781051 124 17023193769049757955", "2215653 11 18335127744260005101", "22440779 20 16518540999674484105", "23559900 14 18188495782457482367", "255183 313 17694755795850325984", "3004659 81 17676755527160190160", "404807 14 17556033389785100807", "6823239 73 18410297999702244050", "9709674 26 18189047767412241953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5005, 10, -1 }, { 1297, 10, -2 }, { 393, 10, -2 }, { 212, 10, -2 }, { 884, 10, -2 }, { 133, 10, -2 }, { 92, 10, -2 }, { -1013, 10, -2 }, { 307, 10, -2 }, { -221, 10, -2 }, { 37, 10, -2 }, { -325, 10, -2 }, { -162, 10, -2 }, { 308, 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 { 1028179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 147, 98, 57, 15, 105, 125, 69, 127, 164, 23, 58, 55, 165, 54, 119, 14, 60, 40, 120, 160, 152, 156, 122, 19, 158, 17, 7, 46, 137, 32, 123, 100, 26, 143, 2, 21, 59, 113, 75, 144, 62, 129, 53, 116, 118, 170, 27, 91, 103, 104, 71, 148, 87, 45, 8, 41, 111, 173, 167, 89, 101, 151, 140, 153, 109, 115, 64, 81, 73, 142, 157, 161, 141, 172, 13, 48, 175, 30, 5, 76, 108, 49, 47, 39, 51, 155, 159, 162, 145, 99, 146, 90, 121, 65, 126, 96, 12, 130, 93, 82, 10, 16, 56, 132, 174, 80, 169, 112, 83, 3, 63, 18, 72, 44, 77, 106, 74, 28, 95, 20, 25, 79, 52, 124, 11, 97, 33, 50, 92, 117, 43, 6, 78, 107, 66, 86, 139, 9, 70, 166, 37, 84, 36, 114, 134, 135, 128, 42, 68, 22, 94, 24, 38, 67, 149, 61, 150, 138, 85, 136, 163, 171, 131, 154, 102, 88, 133, 110, 168, 29, 34, 35, 31, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.24", "11 0.57", "12 0.57", "14 0.05", "15 0.05", "16 0.33", "17 0.3", "18 -0.11", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "25 0.28", "26 0.28", "28 0.37", "3 -0.57", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.36", "6 -0.73", "7 -0.73", "8 -0.57", "9 0.36" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 8 14 16 18 rings", "6 15 19 20 21 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }