PC-Compounds ::= { { id { id cid 5134 }, 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, 50, 51 }, element { s, o, o, o, o, o, n, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 27 }, aid2 { 16, 18, 19, 34, 13, 17, 14, 42, 15, 43, 25, 51, 25, 17, 21, 22, 22, 24, 21, 27, 23, 46, 47, 26, 27, 26, 49, 50, 14, 16, 28, 15, 29, 17, 30, 31, 32, 33, 20, 35, 36, 37, 38, 39, 23, 40, 41, 24, 44, 25, 45, 26, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 49, 50, 51 }, conformers { { x { { 24267, 10, -4 }, { -5654, 10, -4 }, { 65, 10, -3 }, { -28872, 10, -4 }, { 28811, 10, -4 }, { 32611, 10, -4 }, { -26653, 10, -4 }, { -43915, 10, -4 }, { -9237, 10, -4 }, { 52601, 10, -4 }, { -17907, 10, -4 }, { -40813, 10, -4 }, { 3337, 10, -4 }, { -4875, 10, -4 }, { -18325, 10, -4 }, { 15172, 10, -4 }, { -19156, 10, -4 }, { 30769, 10, -4 }, { 38158, 10, -4 }, { 40609, 10, -4 }, { -21801, 10, -4 }, { -39978, 10, -4 }, { 46192, 10, -4 }, { -32655, 10, -4 }, { 35291, 10, -4 }, { -30371, 10, -4 }, { -8257, 10, -4 }, { 6743, 10, -4 }, { -5576, 10, -4 }, { -1872, 10, -3 }, { 22064, 10, -4 }, { 11837, 10, -4 }, { -23866, 10, -4 }, { 16834, 10, -4 }, { 22239, 10, -4 }, { 354, 10, -2 }, { 45079, 10, -4 }, { 3456, 10, -3 }, { 42975, 10, -4 }, { 48984, 10, -4 }, { 35654, 10, -4 }, { -5585, 10, -4 }, { -28432, 10, -4 }, { -46274, 10, -4 }, { 53507, 10, -4 }, { 45706, 10, -4 }, { 5703, 10, -3 }, { 1566, 10, -4 }, { -50124, 10, -4 }, { -38905, 10, -4 }, { 21985, 10, -4 } }, y { { 16241, 10, -4 }, { 16247, 10, -4 }, { 33991, 10, -4 }, { 34335, 10, -4 }, { -31102, 10, -4 }, { -241, 10, -2 }, { 6156, 10, -4 }, { -7776, 10, -4 }, { -9749, 10, -4 }, { -8067, 10, -4 }, { -32553, 10, -4 }, { -37729, 10, -4 }, { 21972, 10, -4 }, { 31976, 10, -4 }, { 25064, 10, -4 }, { 28243, 10, -4 }, { 18698, 10, -4 }, { 4824, 10, -4 }, { 24752, 10, -4 }, { -4839, 10, -4 }, { -636, 10, -3 }, { 4777, 10, -4 }, { -15032, 10, -4 }, { -14844, 10, -4 }, { -23613, 10, -4 }, { -28408, 10, -4 }, { -23105, 10, -4 }, { 13912, 10, -4 }, { 41676, 10, -4 }, { 17731, 10, -4 }, { 32981, 10, -4 }, { 35695, 10, -4 }, { 25312, 10, -4 }, { 10247, 10, -4 }, { -574, 10, -4 }, { 10859, 10, -4 }, { 27332, 10, -4 }, { 33803, 10, -4 }, { 18254, 10, -4 }, { 692, 10, -4 }, { -10073, 10, -4 }, { 39525, 10, -4 }, { 4097, 10, -3 }, { 13234, 10, -4 }, { -21582, 10, -4 }, { -3167, 10, -4 }, { -14845, 10, -4 }, { -26764, 10, -4 }, { -34659, 10, -4 }, { -47529, 10, -4 }, { -36866, 10, -4 } }, z { { 15101, 10, -4 }, { 837, 10, -3 }, { -22095, 10, -4 }, { -11727, 10, -4 }, { 2956, 10, -4 }, { -18289, 10, -4 }, { 4236, 10, -4 }, { 657, 10, -3 }, { -1582, 10, -4 }, { -11333, 10, -4 }, { -2248, 10, -4 }, { 2362, 10, -4 }, { -1273, 10, -4 }, { -9229, 10, -4 }, { -9848, 10, -4 }, { 587, 10, -3 }, { 3973, 10, -4 }, { 3309, 10, -4 }, { 21924, 10, -4 }, { 9813, 10, -4 }, { 1678, 10, -4 }, { 713, 10, -3 }, { -208, 10, -4 }, { 3172, 10, -4 }, { -6355, 10, -4 }, { 1075, 10, -4 }, { -3353, 10, -4 }, { -787, 10, -3 }, { -4163, 10, -4 }, { -17984, 10, -4 }, { -1179, 10, -4 }, { 1317, 10, -3 }, { 11348, 10, -4 }, { 24584, 10, -4 }, { -88, 10, -3 }, { -4544, 10, -4 }, { 13892, 10, -4 }, { 2685, 10, -3 }, { 29245, 10, -4 }, { 14225, 10, -4 }, { 18085, 10, -4 }, { -27102, 10, -4 }, { -4632, 10, -4 }, { 954, 10, -3 }, { 4637, 10, -4 }, { -17012, 10, -4 }, { -1753, 10, -3 }, { -6103, 10, -4 }, { 4831, 10, -4 }, { 778, 10, -4 }, { -109, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000140E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518477, 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 { 92013, 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 { "107951 10 17098915828256322105", "11513181 2 17630893896480588558", "12403259 327 17130996528133177521", "12422481 6 18269010803141685379", "12553582 1 18118118297546961296", "12633257 1 18059870436425472152", "13122387 1 17620759379916460314", "13402501 40 18271527473119165134", "14251757 17 18198338442971924546", "14251757 5 18266471918828750566", "14790565 3 17259067285838637769", "14863182 85 17616254019120584768", "15927050 60 17548411510946992125", "1813 80 17677320753098183093", "1979834 28 17837491113131580730", "20775530 9 18341050821398126850", "22113638 7 17186705664187175570", "22182313 1 18263065678839829813", "23559900 14 18342735251958816792", "3298306 158 17472120787739269749", "508706 21 18338790109479738782", "56633871 153 18339652243219629723", "6287921 2 17981886651166141162", "6823239 73 18273216413574493946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50026, 10, -2 }, { 917, 10, -2 }, { 539, 10, -2 }, { 144, 10, -2 }, { 43, 10, -1 }, { 24, 10, -2 }, { 21, 10, -2 }, { 614, 10, -2 }, { -143, 10, -2 }, { -123, 10, -2 }, { 152, 10, -2 }, { 124, 10, -2 }, { -109, 10, -2 }, { 26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1042112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 105, 31, 107, 86, 11, 18, 63, 102, 75, 100, 106, 34, 116, 2, 91, 51, 62, 15, 20, 65, 78, 41, 70, 45, 38, 95, 46, 69, 124, 30, 16, 3, 90, 80, 4, 101, 25, 112, 88, 22, 33, 37, 32, 108, 92, 118, 9, 7, 40, 47, 59, 44, 23, 14, 84, 109, 27, 73, 58, 5, 36, 19, 24, 64, 81, 35, 122, 43, 120, 13, 94, 60, 119, 85, 42, 76, 104, 115, 39, 77, 52, 96, 12, 55, 10, 29, 79, 117, 83, 93, 66, 72, 54, 28, 114, 87, 111, 53, 57, 97, 82, 99, 8, 17, 121, 67, 48, 50, 98, 26, 21, 6, 89, 103, 123, 113, 110, 56, 71, 74, 68, 61, 49 } } } } }, props { { 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 { 8, 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 { "18", "1 10 cation", "1 10 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 5 6 25 anion", "3 7 8 22 cation", "3 7 9 21 cation", "3 9 11 27 cation", "5 2 13 14 15 17 rings", "5 7 8 21 22 24 rings", "6 9 11 21 24 26 27 rings" } } }, count { heavy-atom 27, 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 3 } } }