PC-Compounds ::= { { id { id cid 765 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 11, 14, 12, 27, 13, 29, 15, 31, 19, 11, 16, 17, 16, 20, 30, 17, 18, 19, 20, 20, 32, 33, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 28, 19 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 6, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 24, 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 }, conformers { { x { { 1755, 10, -3 }, { 30207, 10, -4 }, { 17248, 10, -4 }, { 31321, 10, -4 }, { -45274, 10, -4 }, { -1461, 10, -4 }, { -6851, 10, -4 }, { -2245, 10, -3 }, { -30344, 10, -4 }, { -14183, 10, -4 }, { 13155, 10, -4 }, { 20085, 10, -4 }, { 26404, 10, -4 }, { 28622, 10, -4 }, { 29353, 10, -4 }, { -9749, 10, -4 }, { -9647, 10, -4 }, { -22484, 10, -4 }, { -33759, 10, -4 }, { -17744, 10, -4 }, { 1588, 10, -3 }, { 13222, 10, -4 }, { 35782, 10, -4 }, { 37604, 10, -4 }, { 2024, 10, -3 }, { 37764, 10, -4 }, { 3633, 10, -3 }, { -5716, 10, -4 }, { 15797, 10, -4 }, { 2581, 10, -4 }, { 23821, 10, -4 }, { -4469, 10, -4 }, { -21186, 10, -4 } }, y { { -54, 10, -3 }, { -25037, 10, -4 }, { 6471, 10, -4 }, { 23024, 10, -4 }, { -3178, 10, -4 }, { -13243, 10, -4 }, { 9933, 10, -4 }, { -21159, 10, -4 }, { 1435, 10, -3 }, { 31328, 10, -4 }, { -13126, 10, -4 }, { -15079, 10, -4 }, { -1594, 10, -4 }, { 4114, 10, -4 }, { 19251, 10, -4 }, { -2875, 10, -4 }, { -24174, 10, -4 }, { -7766, 10, -4 }, { 1001, 10, -4 }, { 18301, 10, -4 }, { -20937, 10, -4 }, { -18409, 10, -4 }, { -2167, 10, -4 }, { -268, 10, -4 }, { 24192, 10, -4 }, { 23053, 10, -4 }, { -22319, 10, -4 }, { -34006, 10, -4 }, { 2174, 10, -4 }, { 1357, 10, -3 }, { 19548, 10, -4 }, { 34243, 10, -4 }, { 38426, 10, -4 } }, z { { 10621, 10, -4 }, { -7056, 10, -4 }, { -18528, 10, -4 }, { 17083, 10, -4 }, { -314, 10, -4 }, { 4344, 10, -4 }, { -679, 10, -4 }, { 47, 10, -2 }, { -2975, 10, -4 }, { -5447, 10, -4 }, { 52, 10, -2 }, { -8319, 10, -4 }, { -11223, 10, -4 }, { 2733, 10, -4 }, { 3551, 10, -4 }, { 175, 10, -3 }, { 6068, 10, -4 }, { 1984, 10, -4 }, { -468, 10, -4 }, { -3027, 10, -4 }, { 12399, 10, -4 }, { -1617, 10, -3 }, { -16838, 10, -4 }, { 7269, 10, -4 }, { 105, 10, -4 }, { -2325, 10, -4 }, { -13, 10, -4 }, { 8274, 10, -4 }, { -27129, 10, -4 }, { -955, 10, -4 }, { 22208, 10, -4 }, { -5448, 10, -4 }, { -7295, 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 "000002FD00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 543852, 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 { 76372, 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 { "10498660 4 18262806288225830565", "10608611 8 18411980256355016514", "10871710 139 15674629906265468472", "10967382 1 18336265725493054945", "11132069 177 18264765630963285065", "11640471 11 16806184291986541300", "12382932 28 18263362662631684001", "12403259 226 18266458706976455047", "12553582 1 17686357755389934779", "13140716 1 17903359556533287921", "13544592 271 18193832875959336475", "13764800 53 17968109632915369819", "14223421 5 18411135852984207952", "16945 1 18335149729564616535", "17802600 8 18337389340229460702", "18186145 218 18188208685300165303", "19049666 15 18340770338701065312", "19786989 88 17346881169253854734", "20510252 161 18411420570930557945", "20715895 44 17605811682893834805", "21618674 68 18413102879312764021", "22802520 49 18341062842900889826", "23114952 82 18130521772630059214", "2334 1 18262524817823824283", "23557571 272 18194410115232307530", "23559900 14 18410015459520864140", "2748010 2 18336837492956670019", "3286 77 18338515214524852958", "350125 39 18119253861356858849", "3524813 1 18201154476808041768", "5262128 65 17702393840279930988", "537710 114 18187370947850351949", "7364860 26 18342175544879595034", "81228 2 18261683657079049185", "9709674 26 18412546509022705167", "9925002 15 16257281948245810966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35734, 10, -2 }, { 611, 10, -2 }, { 292, 10, -2 }, { 11, 10, -1 }, { 197, 10, -2 }, { 63, 10, -2 }, { 8, 10, -2 }, { 99, 10, -2 }, { 1, 10, -2 }, { -33, 10, -2 }, { -18, 10, -2 }, { -103, 10, -2 }, { 23, 10, -2 }, { 132, 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 { 77974, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 192, 10, 0 } } } } }, 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 { 5, 50, 24, 97, 117, 64, 52, 125, 115, 105, 43, 60, 108, 58, 122, 72, 14, 84, 74, 1, 101, 54, 106, 40, 44, 59, 93, 120, 38, 9, 86, 3, 41, 104, 113, 62, 114, 48, 69, 10, 19, 85, 96, 22, 73, 70, 111, 46, 47, 6, 39, 42, 109, 37, 15, 121, 71, 29, 55, 68, 51, 35, 45, 28, 103, 32, 17, 77, 107, 31, 25, 81, 87, 112, 4, 119, 36, 26, 66, 82, 123, 124, 30, 63, 83, 12, 2, 56, 67, 7, 95, 33, 27, 57, 89, 13, 23, 88, 100, 90, 18, 76, 21, 116, 98, 110, 8, 118, 94, 53, 20, 80, 34, 99, 61, 49, 65, 102, 16, 11, 78, 79, 91, 92, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 -0.85", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 -0.07", "17 0.04", "18 0.14", "19 0.87", "2 -0.68", "20 0.55", "27 0.4", "28 0.15", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "33 0.4", "4 -0.68", "5 -0.57", "6 0.05", "7 -0.53", "8 -0.57", "9 -0.66" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 9 donor", "3 6 8 17 cation", "5 1 11 12 13 14 rings", "5 6 8 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }