PC-Compounds ::= { { id { id cid 68986369 }, 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 { o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 21, 17, 25, 19, 26, 15, 8, 15, 31, 11, 12, 8, 9, 27, 28, 29, 30, 13, 14, 11, 16, 18, 15, 21, 22, 32, 23, 33, 17, 34, 19, 20, 35, 20, 36, 37, 24, 38, 24, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, 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 { { 122, 10, -2 }, { 36284, 10, -4 }, { 59512, 10, -4 }, { -29019, 10, -4 }, { -28285, 10, -4 }, { -528, 10, -4 }, { -50672, 10, -4 }, { -42321, 10, -4 }, { -4659, 10, -3 }, { 23785, 10, -4 }, { 11395, 10, -4 }, { -8238, 10, -4 }, { -36828, 10, -4 }, { -52577, 10, -4 }, { -22222, 10, -4 }, { 24109, 10, -4 }, { 3609, 10, -3 }, { 35443, 10, -4 }, { 47748, 10, -4 }, { 47424, 10, -4 }, { -549, 10, -4 }, { -33053, 10, -4 }, { -488, 10, -2 }, { -39039, 10, -4 }, { 33771, 10, -4 }, { 7096, 10, -3 }, { -61265, 10, -4 }, { -49937, 10, -4 }, { -46007, 10, -4 }, { -43089, 10, -4 }, { -22446, 10, -4 }, { -32095, 10, -4 }, { -60179, 10, -4 }, { 15103, 10, -4 }, { 35586, 10, -4 }, { 56077, 10, -4 }, { -2281, 10, -4 }, { -25453, 10, -4 }, { -53457, 10, -4 }, { -36098, 10, -4 }, { 34345, 10, -4 }, { 41294, 10, -4 }, { 23754, 10, -4 }, { 69776, 10, -4 }, { 73511, 10, -4 }, { 79407, 10, -4 } }, y { { -27892, 10, -4 }, { 23995, 10, -4 }, { 12871, 10, -4 }, { -33915, 10, -4 }, { -12865, 10, -4 }, { -12181, 10, -4 }, { -5879, 10, -4 }, { -12071, 10, -4 }, { 8282, 10, -4 }, { -8236, 10, -4 }, { -15609, 10, -4 }, { -23061, 10, -4 }, { 10688, 10, -4 }, { 18967, 10, -4 }, { -23864, 10, -4 }, { 447, 10, -3 }, { 11596, 10, -4 }, { -13817, 10, -4 }, { 6014, 10, -4 }, { -6692, 10, -4 }, { -32625, 10, -4 }, { 23779, 10, -4 }, { 32057, 10, -4 }, { 34464, 10, -4 }, { 35075, 10, -4 }, { 645, 10, -3 }, { -6043, 10, -4 }, { -12008, 10, -4 }, { -22149, 10, -4 }, { -6128, 10, -4 }, { -4897, 10, -4 }, { 2462, 10, -4 }, { 17218, 10, -4 }, { 8954, 10, -4 }, { -23686, 10, -4 }, { -11647, 10, -4 }, { -42462, 10, -4 }, { 25653, 10, -4 }, { 40376, 10, -4 }, { 44656, 10, -4 }, { 44238, 10, -4 }, { 35569, 10, -4 }, { 34347, 10, -4 }, { 4716, 10, -4 }, { -2705, 10, -4 }, { 13315, 10, -4 } }, z { { 6762, 10, -4 }, { -11456, 10, -4 }, { -998, 10, -4 }, { 239, 10, -4 }, { -946, 10, -3 }, { -3368, 10, -4 }, { -1629, 10, -4 }, { -1281, 10, -3 }, { 1613, 10, -4 }, { 432, 10, -4 }, { 952, 10, -4 }, { -165, 10, -4 }, { 11283, 10, -4 }, { -5062, 10, -4 }, { -3024, 10, -4 }, { -5316, 10, -4 }, { -5816, 10, -4 }, { 5678, 10, -4 }, { -571, 10, -4 }, { 5176, 10, -4 }, { 5987, 10, -4 }, { 14275, 10, -4 }, { -2072, 10, -4 }, { 7597, 10, -4 }, { -2832, 10, -4 }, { 4583, 10, -4 }, { -4487, 10, -4 }, { 7449, 10, -4 }, { -15001, 10, -4 }, { -2198, 10, -3 }, { -11848, 10, -4 }, { 16577, 10, -4 }, { -12628, 10, -4 }, { -9456, 10, -4 }, { 10234, 10, -4 }, { 9442, 10, -4 }, { 10092, 10, -4 }, { 21804, 10, -4 }, { -7274, 10, -4 }, { 9925, 10, -4 }, { -8771, 10, -4 }, { 5103, 10, -4 }, { 1522, 10, -4 }, { 15333, 10, -4 }, { -864, 10, -4 }, { 3386, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041CA60100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 715432, 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 { 35527, 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 { "100830 39 18411419522789518184", "10670039 82 18342450465445743403", "10951579 204 18270137725420173204", "12107183 9 18262789663056839714", "12978246 48 18410860945276672401", "13177829 73 18411417319650571810", "13590594 115 17328307943981505643", "14117953 113 17978790104136824701", "14251764 38 18339646740759679844", "14251764 75 17912374126226664049", "14739800 52 18199164300679555490", "14790565 3 18408605881113333486", "14931854 50 18130217160965653613", "14932702 115 18129948991296771713", "15475509 8 18267593399520707510", "155225 5 18342739568032099993", "16112460 7 18333725798114932922", "21049683 271 18338505470510038111", "21734292 116 18340206405332469745", "23569943 247 16734638967863650682", "245318 6 18041579004199584813", "2838139 119 18342171206751402294", "325973 47 17039786167437019213", "338550 245 18335424569017821892", "397830 11 12107794059996361478", "445580 204 18342453751153773018", "44802255 64 17274822523550378830", "474 4 18334857165309668219", "5047190 36 17978251377868310233", "5047190 69 18201428208497035200", "5048184 11 18339928113021230609", "5104073 3 17823688858254111370", "6299153 45 18337104554482065210", "6328613 192 18188215433258582356", "636775 72 18268985570278042432", "6371009 1 18410000053098951533", "6700243 42 17410529844402737534", "7288768 16 18041001713666996355", "7808743 9 18412823577842862203", "9980921 221 18127439837686197500", "9981440 41 18408046204242094635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 1518, 10, -2 }, { 462, 10, -2 }, { 1, 10, 0 }, { 827, 10, -2 }, { 6, 10, -1 }, { 4, 10, -2 }, { 1106, 10, -2 }, { 0, 10, 0 }, { -332, 10, -2 }, { 31, 10, -2 }, { -56, 10, -2 }, { 23, 10, -2 }, { -194, 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 { 1079269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 75, 37, 92, 77, 18, 68, 97, 8, 70, 62, 50, 49, 12, 5, 73, 61, 22, 67, 101, 66, 38, 48, 41, 58, 100, 32, 91, 13, 25, 27, 98, 52, 71, 35, 72, 3, 99, 14, 53, 21, 43, 11, 57, 86, 59, 65, 42, 103, 96, 17, 31, 76, 28, 19, 10, 84, 83, 88, 55, 47, 29, 51, 23, 2, 26, 34, 102, 69, 74, 80, 94, 4, 64, 79, 30, 7, 93, 33, 6, 85, 89, 45, 78, 40, 81, 44, 15, 60, 36, 87, 20, 9, 82, 56, 95, 63, 54, 46, 90, 16, 24, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.28", "10 0.05", "11 0.43", "12 0.14", "13 -0.15", "14 -0.15", "15 0.72", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.01", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "3 -0.36", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.73", "6 -0.57", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 1 6 11 12 21 rings", "6 10 16 17 18 19 20 rings", "6 9 13 14 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }