PC-Compounds ::= { { id { id cid 60059966 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32 }, aid2 { 15, 19, 14, 18, 26, 18, 7, 8, 12, 7, 9, 10, 14, 10, 13, 11, 33, 34, 35, 18, 36, 37, 16, 38, 15, 39, 17, 16, 40, 20, 21, 22, 41, 42, 23, 43, 24, 44, 27, 28, 25, 45, 25, 46, 47, 31, 48, 49, 29, 50, 30, 51, 32, 52, 32, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -41762, 10, -4 }, { 2242, 10, -3 }, { 56437, 10, -4 }, { 58685, 10, -4 }, { -1691, 10, -4 }, { 17142, 10, -4 }, { 12042, 10, -4 }, { -5317, 10, -4 }, { 31407, 10, -4 }, { 6205, 10, -4 }, { 37454, 10, -4 }, { -10978, 10, -4 }, { -19228, 10, -4 }, { 19469, 10, -4 }, { -28225, 10, -4 }, { -24088, 10, -4 }, { 24185, 10, -4 }, { 52017, 10, -4 }, { -472, 10, -2 }, { 21378, 10, -4 }, { 31374, 10, -4 }, { -6159, 10, -3 }, { 25759, 10, -4 }, { 35755, 10, -4 }, { 32947, 10, -4 }, { 7015, 10, -3 }, { -64979, 10, -4 }, { -71577, 10, -4 }, { -78357, 10, -4 }, { -84954, 10, -4 }, { 73466, 10, -4 }, { -88344, 10, -4 }, { 3716, 10, -3 }, { 32605, 10, -4 }, { 6651, 10, -4 }, { 36714, 10, -4 }, { 31893, 10, -4 }, { -7322, 10, -4 }, { -22394, 10, -4 }, { -31606, 10, -4 }, { -41855, 10, -4 }, { -46386, 10, -4 }, { 15807, 10, -4 }, { 33705, 10, -4 }, { 23575, 10, -4 }, { 41353, 10, -4 }, { 36358, 10, -4 }, { 71749, 10, -4 }, { 76563, 10, -4 }, { -57285, 10, -4 }, { -69062, 10, -4 }, { -80996, 10, -4 }, { -92732, 10, -4 }, { 71741, 10, -4 }, { 67006, 10, -4 }, { 839, 10, -2 }, { -9876, 10, -3 } }, y { { -3178, 10, -4 }, { 7756, 10, -4 }, { -29873, 10, -4 }, { -18127, 10, -4 }, { 2311, 10, -4 }, { -6846, 10, -4 }, { 2547, 10, -4 }, { -7313, 10, -4 }, { -9958, 10, -4 }, { -13073, 10, -4 }, { -18631, 10, -4 }, { 10072, 10, -4 }, { -9176, 10, -4 }, { 11235, 10, -4 }, { -1696, 10, -4 }, { 831, 10, -3 }, { 24908, 10, -4 }, { -21946, 10, -4 }, { -12848, 10, -4 }, { 29647, 10, -4 }, { 32835, 10, -4 }, { -9519, 10, -4 }, { 42312, 10, -4 }, { 45501, 10, -4 }, { 5024, 10, -3 }, { -33893, 10, -4 }, { -1232, 10, -4 }, { -14712, 10, -4 }, { 186, 10, -3 }, { -1162, 10, -3 }, { -42561, 10, -4 }, { -3334, 10, -4 }, { -658, 10, -4 }, { -15143, 10, -4 }, { -20907, 10, -4 }, { -13434, 10, -4 }, { -28056, 10, -4 }, { 17357, 10, -4 }, { -16598, 10, -4 }, { 14149, 10, -4 }, { -13377, 10, -4 }, { -22773, 10, -4 }, { 23757, 10, -4 }, { 29397, 10, -4 }, { 46006, 10, -4 }, { 51676, 10, -4 }, { 60101, 10, -4 }, { -39562, 10, -4 }, { -25009, 10, -4 }, { 2893, 10, -4 }, { -21163, 10, -4 }, { 8317, 10, -4 }, { -15659, 10, -4 }, { -37086, 10, -4 }, { -51399, 10, -4 }, { -4582, 10, -3 }, { -924, 10, -4 } }, z { { -8977, 10, -4 }, { 19511, 10, -4 }, { 7307, 10, -4 }, { -1242, 10, -3 }, { -1707, 10, -4 }, { -9492, 10, -4 }, { -792, 10, -4 }, { -11073, 10, -4 }, { -11756, 10, -4 }, { -15986, 10, -4 }, { -566, 10, -4 }, { 5228, 10, -4 }, { -13547, 10, -4 }, { 7869, 10, -4 }, { -6863, 10, -4 }, { 2888, 10, -4 }, { 3707, 10, -4 }, { -2902, 10, -4 }, { -194, 10, -4 }, { -9108, 10, -4 }, { 12655, 10, -4 }, { 2454, 10, -4 }, { -12975, 10, -4 }, { 8788, 10, -4 }, { -4028, 10, -4 }, { 6492, 10, -4 }, { 13151, 10, -4 }, { -5782, 10, -4 }, { 15613, 10, -4 }, { -3321, 10, -4 }, { 18451, 10, -4 }, { 7376, 10, -4 }, { -12698, 10, -4 }, { -21359, 10, -4 }, { -23432, 10, -4 }, { 9049, 10, -4 }, { 149, 10, -4 }, { 12362, 10, -4 }, { -20802, 10, -4 }, { 8065, 10, -4 }, { 9402, 10, -4 }, { -4811, 10, -4 }, { -16332, 10, -4 }, { 22695, 10, -4 }, { -22953, 10, -4 }, { 15752, 10, -4 }, { -704, 10, -3 }, { -2747, 10, -4 }, { 6467, 10, -4 }, { 19623, 10, -4 }, { -14159, 10, -4 }, { 23937, 10, -4 }, { -9737, 10, -4 }, { 27776, 10, -4 }, { 18714, 10, -4 }, { 18147, 10, -4 }, { 929, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0394713E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 832785, 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 { 40698, 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 { "10050765 1 18198062688934551767", "10411042 1 18338233748686449430", "10554248 39 18131063853917846421", "10721379 63 18270976751233268964", "11297750 10 18187075118724245188", "11411753 29 18040991826762921205", "11445158 3 18341604923982351798", "12107698 1 18341055142535860913", "12977781 61 17752220623280066514", "13383668 362 18058433473686920258", "13540713 5 17773018968177866975", "13673619 4 18041279872322247575", "14400156 188 18259982639498393354", "14849402 71 18411704317823518844", "15131766 46 17982445199253812277", "1577012 14 17846225510172174177", "15840311 113 17561082544953578352", "16993427 108 18116987794026528498", "20721686 146 13038892336062553658", "21049683 271 18335144194169619036", "21130935 74 18336549443187032075", "21344244 78 17632296748684048296", "21639891 77 18117828903141310644", "22311459 1 18341054038566664695", "23559900 14 17749680687380301103", "25147074 1 17631159956745547879", "3178227 256 18342178847393337471", "32027 91 18261119586124060915", "3411729 13 18199190761904474165", "3552219 110 17988360374547959994", "3886686 26 16609408690954150426", "4073 2 18194123147852411323", "4409770 3 17687452474271759844", "4516262 110 18194958775993734821", "5385378 56 18269552913555654640", "6058803 2 17842821498364270742", "6086070 43 18189324685471173993", "70251023 43 18335702715099238785", "9962374 69 18343012311957287983" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63009, 10, -2 }, { 2219, 10, -2 }, { 552, 10, -2 }, { 153, 10, -2 }, { 4257, 10, -2 }, { 55, 10, -1 }, { -21, 10, -2 }, { -2078, 10, -2 }, { -822, 10, -2 }, { -1852, 10, -2 }, { -109, 10, -2 }, { -7, 10, -1 }, { -21, 10, -2 }, { -229, 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 { 1366014, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3444, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 72, 94, 16, 144, 30, 85, 86, 123, 99, 154, 170, 93, 87, 161, 143, 56, 130, 110, 108, 159, 140, 146, 88, 114, 163, 158, 132, 153, 138, 162, 50, 24, 104, 145, 84, 166, 67, 116, 119, 26, 122, 14, 111, 53, 127, 77, 102, 107, 151, 95, 131, 91, 160, 142, 171, 121, 17, 117, 45, 73, 92, 113, 167, 23, 55, 78, 126, 42, 100, 58, 70, 133, 31, 49, 120, 129, 82, 40, 147, 8, 137, 27, 69, 134, 51, 164, 60, 96, 101, 103, 39, 22, 79, 139, 47, 83, 2, 149, 148, 112, 80, 150, 98, 169, 128, 54, 76, 89, 37, 18, 141, 44, 136, 135, 109, 36, 20, 168, 59, 118, 34, 74, 52, 7, 48, 152, 165, 66, 105, 5, 25, 6, 62, 15, 97, 81, 64, 35, 12, 124, 75, 155, 63, 29, 57, 125, 157, 71, 61, 32, 90, 10, 11, 28, 21, 19, 38, 115, 9, 65, 46, 43, 41, 33, 68, 13, 156, 106, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.36", "10 -0.15", "11 0.06", "12 -0.18", "13 -0.11", "14 0.57", "15 0.08", "16 -0.15", "17 0.09", "18 0.66", "19 0.42", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "32 -0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.33", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "6 -0.18", "7 -0.24", "8 -0.2", "9 0.18" } }, { 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 { 1, 10, 1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "5 5 6 7 8 10 rings", "6 17 20 21 23 24 25 rings", "6 22 27 28 29 30 32 rings", "6 5 8 12 13 15 16 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 1 } } }