PC-Compounds ::= { { id { id cid 53092440 }, 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, 52, 53, 54, 55 }, 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, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 12, 19, 10, 11, 25, 26, 14, 24, 12, 14, 16, 9, 12, 13, 24, 40, 11, 15, 13, 18, 33, 34, 20, 15, 35, 19, 36, 18, 21, 22, 37, 23, 21, 38, 39, 41, 42, 43, 44, 45, 46, 25, 47, 48, 27, 28, 29, 30, 31, 49, 32, 50, 51, 52, 53, 32, 54, 55 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -27985, 10, -4 }, { 19371, 10, -4 }, { 578, 10, -4 }, { -27866, 10, -4 }, { 28947, 10, -4 }, { -26551, 10, -4 }, { -5372, 10, -4 }, { 20792, 10, -4 }, { 319, 10, -4 }, { 31463, 10, -4 }, { 15303, 10, -4 }, { -18251, 10, -4 }, { 32281, 10, -4 }, { -21453, 10, -4 }, { -6601, 10, -4 }, { -39957, 10, -4 }, { 55409, 10, -4 }, { 43028, 10, -4 }, { -42632, 10, -4 }, { 44663, 10, -4 }, { 56227, 10, -4 }, { 67772, 10, -4 }, { -56017, 10, -4 }, { 19813, 10, -4 }, { 5535, 10, -4 }, { -12937, 10, -4 }, { -17938, 10, -4 }, { -2168, 10, -3 }, { -31682, 10, -4 }, { -8729, 10, -4 }, { -35423, 10, -4 }, { -40425, 10, -4 }, { 19219, 10, -4 }, { 19379, 10, -4 }, { -1793, 10, -4 }, { -47264, 10, -4 }, { 42437, 10, -4 }, { 46151, 10, -4 }, { 65819, 10, -4 }, { 12113, 10, -4 }, { 76585, 10, -4 }, { 67065, 10, -4 }, { 69336, 10, -4 }, { -57876, 10, -4 }, { -63999, 10, -4 }, { -56757, 10, -4 }, { 5396, 10, -4 }, { -56, 10, -4 }, { -18238, 10, -4 }, { -35741, 10, -4 }, { -14168, 10, -4 }, { -1805, 10, -4 }, { -2988, 10, -4 }, { -42241, 10, -4 }, { -51126, 10, -4 } }, y { { -343, 10, -3 }, { -13079, 10, -4 }, { 30926, 10, -4 }, { -44742, 10, -4 }, { 32646, 10, -4 }, { -25039, 10, -4 }, { -15103, 10, -4 }, { 12722, 10, -4 }, { -25502, 10, -4 }, { -7798, 10, -4 }, { -25066, 10, -4 }, { -15405, 10, -4 }, { 4979, 10, -4 }, { -35713, 10, -4 }, { -3546, 10, -3 }, { -22914, 10, -4 }, { -10238, 10, -4 }, { -15407, 10, -4 }, { -11937, 10, -4 }, { 10147, 10, -4 }, { 2538, 10, -4 }, { -18375, 10, -4 }, { -7001, 10, -4 }, { 25629, 10, -4 }, { 30637, 10, -4 }, { 29047, 10, -4 }, { 23126, 10, -4 }, { 33137, 10, -4 }, { 21297, 10, -4 }, { 18685, 10, -4 }, { 31307, 10, -4 }, { 25388, 10, -4 }, { -3355, 10, -3 }, { -25759, 10, -4 }, { -43479, 10, -4 }, { -29863, 10, -4 }, { -25341, 10, -4 }, { 19925, 10, -4 }, { 666, 10, -3 }, { 8342, 10, -4 }, { -11989, 10, -4 }, { -24617, 10, -4 }, { -24853, 10, -4 }, { 3008, 10, -4 }, { -13575, 10, -4 }, { -654, 10, -3 }, { 40737, 10, -4 }, { 23786, 10, -4 }, { 3803, 10, -3 }, { 16692, 10, -4 }, { 14304, 10, -4 }, { 1108, 10, -3 }, { 27185, 10, -4 }, { 34532, 10, -4 }, { 23959, 10, -4 } }, z { { 16203, 10, -4 }, { -7177, 10, -4 }, { -3686, 10, -4 }, { -1018, 10, -3 }, { 13523, 10, -4 }, { 2291, 10, -4 }, { 7055, 10, -4 }, { 395, 10, -3 }, { -17, 10, -4 }, { -3357, 10, -4 }, { -856, 10, -4 }, { 7823, 10, -4 }, { 2178, 10, -4 }, { -4902, 10, -4 }, { -5859, 10, -4 }, { 4646, 10, -4 }, { -1265, 10, -4 }, { -508, 10, -3 }, { 11859, 10, -4 }, { 599, 10, -3 }, { 4271, 10, -4 }, { -3113, 10, -4 }, { 16016, 10, -4 }, { 9289, 10, -4 }, { 9538, 10, -4 }, { -5356, 10, -4 }, { -16953, 10, -4 }, { 4714, 10, -4 }, { -18482, 10, -4 }, { -27835, 10, -4 }, { 3185, 10, -4 }, { -8413, 10, -4 }, { -6595, 10, -4 }, { 9324, 10, -4 }, { -11343, 10, -4 }, { 751, 10, -4 }, { -9457, 10, -4 }, { 10338, 10, -4 }, { 7295, 10, -4 }, { 926, 10, -4 }, { -4343, 10, -4 }, { -12087, 10, -4 }, { 5569, 10, -4 }, { 11988, 10, -4 }, { 1241, 10, -3 }, { 2693, 10, -3 }, { 13778, 10, -4 }, { 16048, 10, -4 }, { 13777, 10, -4 }, { -27449, 10, -4 }, { -36271, 10, -4 }, { -24068, 10, -4 }, { -31667, 10, -4 }, { 11001, 10, -4 }, { -9596, 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 "032A205800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 972776, 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 { 4576, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18188763926130642907", "11513181 2 18053113001159427172", "12293681 25 17630622120072736774", "12422481 6 18189358860916436785", "12633257 1 18200324328069146026", "13402501 40 18409450250156338025", "14117953 113 18341903974102665919", "14279260 333 17767393584087694358", "14955137 171 18046358684768041947", "16067689 391 17053036450946135014", "16993438 75 18335986354839297097", "19930381 70 17618785761013578169", "20764821 26 18410291376324765704", "21033648 144 18129093588720023606", "25019877 29 17703804630380851879", "25265897 201 17270362912809677191", "35225 105 17825634868795711901", "373842 8 17903911163584095426", "437795 51 18190728745215248469", "4409770 3 18337389323445334406", "469060 322 16733274464899851255", "5080951 261 18042380501137314400", "508706 21 18336255795243823559", "7237137 82 18262252057921047276" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62397, 10, -2 }, { 1147, 10, -2 }, { 584, 10, -2 }, { 158, 10, -2 }, { 1392, 10, -2 }, { 85, 10, -2 }, { 64, 10, -2 }, { 27, 10, -1 }, { -19, 10, -1 }, { -495, 10, -2 }, { 82, 10, -2 }, { -152, 10, -2 }, { -89, 10, -2 }, { 222, 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 { 1339369, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3459, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 23, 6, 94, 106, 16, 18, 85, 60, 38, 63, 89, 93, 28, 49, 19, 40, 4, 99, 58, 25, 37, 48, 30, 78, 15, 59, 98, 11, 102, 101, 41, 104, 14, 46, 80, 77, 87, 21, 100, 108, 96, 32, 8, 20, 76, 55, 17, 10, 74, 81, 69, 92, 91, 79, 90, 45, 36, 62, 56, 65, 33, 105, 31, 54, 73, 29, 5, 53, 42, 64, 66, 43, 107, 97, 71, 75, 84, 12, 22, 2, 68, 88, 86, 9, 39, 47, 51, 50, 109, 83, 3, 13, 95, 52, 57, 61, 27, 34, 103, 82, 7, 67, 72, 35, 44, 26, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.08", "11 0.42", "12 0.65", "13 0.12", "14 0.62", "15 -0.14", "16 -0.04", "17 -0.14", "18 -0.15", "19 -0.04", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.57", "25 0.34", "26 0.08", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.14", "31 -0.15", "32 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "49 0.15", "5 -0.57", "50 0.15", "54 0.15", "55 0.15", "6 -0.23", "7 -0.62", "8 -0.55", "9 0.03" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 12 16 19 rings", "6 10 13 17 18 20 21 rings", "6 26 27 28 29 31 32 rings", "6 6 7 9 12 14 15 rings" } } }, count { heavy-atom 32, 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 } } }