PC-Compounds ::= { { id { id cid 40728828 }, 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 }, element { s, f, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 10, 19, 25, 9, 11, 7, 9, 12, 11, 13, 35, 11, 26, 27, 9, 10, 28, 29, 30, 31, 32, 33, 34, 14, 15, 17, 36, 18, 37, 17, 18, 20, 38, 39, 21, 22, 40, 41, 42, 23, 43, 24, 44, 25, 45, 25, 46 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 31451, 10, -4 }, { -23368, 10, -4 }, { 45508, 10, -4 }, { 3493, 10, -4 }, { 2879, 10, -3 }, { -5598, 10, -4 }, { 17163, 10, -4 }, { 30209, 10, -4 }, { 3563, 10, -3 }, { 38326, 10, -4 }, { 4352, 10, -4 }, { 33358, 10, -4 }, { -18891, 10, -4 }, { -27607, 10, -4 }, { -23279, 10, -4 }, { -45097, 10, -4 }, { -40709, 10, -4 }, { -36381, 10, -4 }, { 14877, 10, -4 }, { -59102, 10, -4 }, { 1297, 10, -3 }, { 3866, 10, -4 }, { 51, 10, -4 }, { -9053, 10, -4 }, { -10961, 10, -4 }, { 17847, 10, -4 }, { 17019, 10, -4 }, { 30597, 10, -4 }, { 19768, 10, -4 }, { 48692, 10, -4 }, { 38628, 10, -4 }, { 25128, 10, -4 }, { 41679, 10, -4 }, { 36691, 10, -4 }, { -3276, 10, -4 }, { -24309, 10, -4 }, { -1713, 10, -3 }, { -47397, 10, -4 }, { -39688, 10, -4 }, { -65905, 10, -4 }, { -6277, 10, -3 }, { -59604, 10, -4 }, { 21395, 10, -4 }, { 5158, 10, -4 }, { -1442, 10, -4 }, { -1763, 10, -3 } }, y { { 27531, 10, -4 }, { 2982, 10, -3 }, { -1053, 10, -3 }, { -25124, 10, -4 }, { -2355, 10, -3 }, { -18007, 10, -4 }, { -25251, 10, -4 }, { 669, 10, -4 }, { -11526, 10, -4 }, { 13258, 10, -4 }, { -22885, 10, -4 }, { -35671, 10, -4 }, { -14574, 10, -4 }, { -9796, 10, -4 }, { -15968, 10, -4 }, { -7806, 10, -4 }, { -6413, 10, -4 }, { -12585, 10, -4 }, { 28224, 10, -4 }, { -4175, 10, -4 }, { 30038, 10, -4 }, { 2695, 10, -3 }, { 30578, 10, -4 }, { 2749, 10, -3 }, { 29303, 10, -4 }, { -18412, 10, -4 }, { -35455, 10, -4 }, { -1392, 10, -4 }, { 1868, 10, -4 }, { 1192, 10, -3 }, { 1535, 10, -3 }, { -40031, 10, -4 }, { -33673, 10, -4 }, { -42804, 10, -4 }, { -16737, 10, -4 }, { -8648, 10, -4 }, { -19582, 10, -4 }, { -2677, 10, -4 }, { -13688, 10, -4 }, { -5769, 10, -4 }, { -10338, 10, -4 }, { 6348, 10, -4 }, { 31131, 10, -4 }, { 2551, 10, -3 }, { 32004, 10, -4 }, { 26478, 10, -4 } }, z { { 11055, 10, -4 }, { -11141, 10, -4 }, { -9565, 10, -4 }, { -11276, 10, -4 }, { -139, 10, -4 }, { 9185, 10, -4 }, { 8544, 10, -4 }, { 5127, 10, -4 }, { -224, 10, -3 }, { 2192, 10, -4 }, { 754, 10, -4 }, { -6825, 10, -4 }, { 5757, 10, -4 }, { 15545, 10, -4 }, { -741, 10, -3 }, { -1003, 10, -4 }, { 12165, 10, -4 }, { -1079, 10, -3 }, { 4344, 10, -4 }, { -462, 10, -3 }, { -9354, 10, -4 }, { 12813, 10, -4 }, { -14584, 10, -4 }, { 7582, 10, -4 }, { -6117, 10, -4 }, { 17035, 10, -4 }, { 12534, 10, -4 }, { 15883, 10, -4 }, { 2082, 10, -4 }, { 5474, 10, -4 }, { -8552, 10, -4 }, { -12551, 10, -4 }, { -13624, 10, -4 }, { 772, 10, -4 }, { 19011, 10, -4 }, { 25838, 10, -4 }, { -1553, 10, -3 }, { 19873, 10, -4 }, { -21085, 10, -4 }, { 3816, 10, -4 }, { -12898, 10, -4 }, { -7589, 10, -4 }, { -16133, 10, -4 }, { 23511, 10, -4 }, { -25246, 10, -4 }, { 14165, 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 "026D78FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66311, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "10119406 146 16253077841274446790", "10708813 3 17982727772944766495", "11513181 2 17988936543260724839", "11828042 279 17607793201022263679", "12156800 1 17683769186862893104", "12422481 6 18266764406328702569", "13075007 39 17751658769175846907", "13122387 1 16897083838774541024", "13402501 40 18335413599444098016", "14114211 80 17906194071460231236", "14251757 17 18188190040863204621", "15003188 8 18124300873173820976", "151778 21 17611763588115904509", "15210252 30 18114187488139018428", "17093844 170 18264481957064032816", "17357779 13 18410006632872570568", "19930381 70 18266452281874373623", "20567600 299 18055348295355797248", "20621476 13 18266176317213785024", "20775530 9 18336836269027712064", "21285901 2 18114731728972363501", "21298829 104 18272369819401430737", "21641784 216 18044964319429709678", "21860390 5 18270970145209473566", "23352939 185 18343300328289918491", "25265897 201 17270353068422784310", "3014063 31 18410571764711589269", "3052486 1 18190452776074841834", "35225 105 17469036661981252079", "474 4 18268427008868346955", "532947 4 18267020733780868155", "6443956 14 18340205296814156593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48936, 10, -2 }, { 884, 10, -2 }, { 53, 10, -1 }, { 135, 10, -2 }, { 736, 10, -2 }, { 131, 10, -2 }, { -5, 10, -2 }, { -305, 10, -2 }, { 39, 10, -2 }, { -442, 10, -2 }, { 93, 10, -2 }, { 37, 10, -2 }, { 4, 10, -1 }, { 108, 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 { 1005011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 8, 129, 109, 95, 17, 77, 58, 30, 73, 86, 27, 15, 115, 41, 44, 75, 134, 97, 4, 42, 39, 125, 19, 14, 29, 87, 100, 135, 94, 84, 85, 93, 98, 37, 102, 133, 127, 119, 33, 20, 103, 81, 9, 117, 128, 59, 78, 63, 48, 53, 26, 2, 36, 32, 64, 89, 34, 45, 35, 76, 99, 108, 118, 6, 3, 68, 24, 10, 88, 131, 122, 16, 56, 114, 107, 55, 121, 69, 65, 11, 80, 18, 50, 101, 52, 124, 71, 13, 79, 51, 132, 67, 54, 57, 49, 74, 38, 43, 120, 70, 66, 61, 136, 111, 12, 46, 7, 60, 116, 91, 40, 28, 105, 83, 23, 72, 21, 113, 22, 82, 5, 110, 96, 126, 25, 112, 31, 92, 47, 123, 104, 106, 130, 90 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.33", "10 0.23", "11 0.57", "12 0.3", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.19", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "6 -0.55", "7 0.36", "8 0.06", "9 0.57" } }, { 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 { 9, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 14 15 16 17 18 rings", "6 19 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 2 } } }