PC-Compounds ::= { { id { id cid 24848320 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32 }, aid2 { 17, 18, 27, 59, 28, 60, 31, 61, 32, 62, 13, 15, 41, 14, 16, 42, 19, 25, 45, 46, 20, 26, 47, 48, 12, 13, 17, 14, 18, 23, 24, 19, 33, 34, 20, 35, 36, 21, 22, 37, 38, 39, 40, 22, 27, 28, 24, 43, 44, 31, 49, 50, 32, 51, 52, 29, 30, 30, 53, 54, 55, 56, 57, 58 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 25353, 10, -4 }, { -25345, 10, -4 }, { 26172, 10, -4 }, { -2615, 10, -3 }, { 62778, 10, -4 }, { -62802, 10, -4 }, { 26644, 10, -4 }, { -26642, 10, -4 }, { 53634, 10, -4 }, { -53649, 10, -4 }, { 6625, 10, -4 }, { -6627, 10, -4 }, { 13248, 10, -4 }, { -13255, 10, -4 }, { 3462, 10, -3 }, { -34623, 10, -4 }, { 13739, 10, -4 }, { -13733, 10, -4 }, { 49351, 10, -4 }, { -4935, 10, -3 }, { 6632, 10, -4 }, { -6619, 10, -4 }, { 6605, 10, -4 }, { -6617, 10, -4 }, { 67827, 10, -4 }, { -67839, 10, -4 }, { 1326, 10, -3 }, { -13239, 10, -4 }, { 6624, 10, -4 }, { -6596, 10, -4 }, { 71043, 10, -4 }, { -7107, 10, -3 }, { 31829, 10, -4 }, { 33226, 10, -4 }, { -31822, 10, -4 }, { -33244, 10, -4 }, { 51314, 10, -4 }, { 55502, 10, -4 }, { -51298, 10, -4 }, { -55505, 10, -4 }, { 30896, 10, -4 }, { -3089, 10, -3 }, { 11261, 10, -4 }, { -11275, 10, -4 }, { 47576, 10, -4 }, { 52099, 10, -4 }, { -52128, 10, -4 }, { -47588, 10, -4 }, { 74102, 10, -4 }, { 68875, 10, -4 }, { -74117, 10, -4 }, { -68871, 10, -4 }, { 117, 10, -2 }, { -11667, 10, -4 }, { 69356, 10, -4 }, { 81497, 10, -4 }, { -81522, 10, -4 }, { -69398, 10, -4 }, { 29926, 10, -4 }, { -2991, 10, -3 }, { 65168, 10, -4 }, { -65202, 10, -4 } }, y { { -7999, 10, -4 }, { -8009, 10, -4 }, { -33501, 10, -4 }, { -3351, 10, -3 }, { -8754, 10, -4 }, { -8761, 10, -4 }, { 17834, 10, -4 }, { 17828, 10, -4 }, { 16655, 10, -4 }, { 16647, 10, -4 }, { 4852, 10, -4 }, { 4849, 10, -4 }, { 16988, 10, -4 }, { 16984, 10, -4 }, { 29563, 10, -4 }, { 29556, 10, -4 }, { -7877, 10, -4 }, { -7883, 10, -4 }, { 2631, 10, -3 }, { 263, 10, -2 }, { -20609, 10, -4 }, { -20611, 10, -4 }, { 29057, 10, -4 }, { 29056, 10, -4 }, { 1232, 10, -3 }, { 12309, 10, -4 }, { -32743, 10, -4 }, { -32748, 10, -4 }, { -44814, 10, -4 }, { -44816, 10, -4 }, { 2768, 10, -4 }, { 276, 10, -3 }, { 37115, 10, -4 }, { 33933, 10, -4 }, { 37105, 10, -4 }, { 3393, 10, -3 }, { 21705, 10, -4 }, { 35297, 10, -4 }, { 21692, 10, -4 }, { 35286, 10, -4 }, { 942, 10, -3 }, { 9411, 10, -4 }, { 38722, 10, -4 }, { 3872, 10, -3 }, { 8338, 10, -4 }, { 20845, 10, -4 }, { 2084, 10, -3 }, { 8331, 10, -4 }, { 21271, 10, -4 }, { 7414, 10, -4 }, { 21258, 10, -4 }, { 74, 10, -2 }, { -54275, 10, -4 }, { -54279, 10, -4 }, { 7459, 10, -4 }, { -411, 10, -4 }, { -421, 10, -4 }, { 7454, 10, -4 }, { -24655, 10, -4 }, { -24667, 10, -4 }, { -14625, 10, -4 }, { -14629, 10, -4 } }, z { { -8448, 10, -4 }, { 8426, 10, -4 }, { -8732, 10, -4 }, { 8726, 10, -4 }, { 10712, 10, -4 }, { -10678, 10, -4 }, { -8871, 10, -4 }, { 8857, 10, -4 }, { 1498, 10, -4 }, { -1471, 10, -4 }, { -2218, 10, -4 }, { 2187, 10, -4 }, { -4423, 10, -4 }, { 4389, 10, -4 }, { -7193, 10, -4 }, { 7195, 10, -4 }, { -4578, 10, -4 }, { 4555, 10, -4 }, { -8926, 10, -4 }, { 8949, 10, -4 }, { -2212, 10, -4 }, { 2197, 10, -4 }, { -2218, 10, -4 }, { 2179, 10, -4 }, { 388, 10, -4 }, { -341, 10, -4 }, { -4413, 10, -4 }, { 441, 10, -3 }, { -2199, 10, -4 }, { 2203, 10, -4 }, { 11712, 10, -4 }, { -11662, 10, -4 }, { -14632, 10, -4 }, { 2778, 10, -4 }, { 14631, 10, -4 }, { -2777, 10, -4 }, { -18671, 10, -4 }, { -7805, 10, -4 }, { 18695, 10, -4 }, { 7839, 10, -4 }, { -12571, 10, -4 }, { 12551, 10, -4 }, { -3908, 10, -4 }, { 3869, 10, -4 }, { 1156, 10, -4 }, { 10777, 10, -4 }, { -10752, 10, -4 }, { -1141, 10, -4 }, { 841, 10, -4 }, { -9343, 10, -4 }, { -781, 10, -4 }, { 9389, 10, -4 }, { -3888, 10, -4 }, { 3898, 10, -4 }, { 21461, 10, -4 }, { 11102, 10, -4 }, { -11038, 10, -4 }, { -21412, 10, -4 }, { -9949, 10, -4 }, { 9936, 10, -4 }, { 18086, 10, -4 }, { -18051, 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 "017B27C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1054138, 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 { 96484, 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 { "1100329 8 18265908964285008198", "11135926 11 18410852141195199821", "11136131 41 18262233314003980675", "11719270 70 18410291384909756849", "12107183 9 18334855014137597648", "13140716 1 18266477428759835096", "1361 2 18338239262733692408", "13692114 37 18270951453200220044", "138480 1 17688885137141717860", "14117953 113 18409449176746856324", "14790565 3 18410583880756815685", "15927050 60 18341059535918477431", "20028762 73 18270962349511099542", "20642791 105 18266184018021756881", "23569917 315 18412549803305124630", "4409770 3 18120945172570863729", "4573279 73 18271796939161653447", "5085150 59 18341045306686304058", "6371009 1 18410576184180780460", "9981440 41 18337965523146219169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60341, 10, -2 }, { 1456, 10, -2 }, { 591, 10, -2 }, { 99, 10, -2 }, { 3, 10, -2 }, { 599, 10, -2 }, { 0, 10, 0 }, { -1074, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -1 }, { -95, 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 { 1283339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3336, 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, 7, 21, 3, 19, 13, 4, 16, 20, 22, 24, 18, 11, 12, 9, 17, 14, 6, 15, 5, 10, 8, 23, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 -0.91", "11 0.09", "12 0.09", "13 0.1", "14 0.1", "15 0.37", "16 0.37", "17 0.4", "18 0.4", "19 0.5", "2 -0.57", "20 0.5", "21 0.09", "22 0.09", "23 -0.15", "24 -0.15", "25 0.5", "26 0.5", "27 0.08", "28 0.08", "29 -0.15", "3 -0.53", "30 -0.15", "31 0.28", "32 0.28", "4 -0.53", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.45", "46 0.45", "47 0.45", "48 0.45", "5 -0.68", "53 0.15", "54 0.15", "59 0.45", "6 -0.68", "60 0.45", "61 0.4", "62 0.4", "7 -0.87", "8 -0.87", "9 -0.91" } }, { 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 { 12, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "6 11 12 13 14 23 24 rings", "6 11 12 17 18 21 22 rings", "6 21 22 27 28 29 30 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 90 } } }