PC-Compounds ::= { { id { id cid 16190507 }, 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 { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 21, 22, 12, 17, 12, 27, 10, 11, 14, 7, 8, 9, 12, 10, 29, 30, 11, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 39, 40, 16, 41, 42, 19, 20, 18, 21, 25, 43, 44, 22, 45, 23, 46, 24, 47, 48, 27, 26, 49, 26, 50, 51, 52, 53, 54, 28, 55, 56, 57 }, order { single, single, single, single, 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, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 63447, 10, -4 }, { -21033, 10, -4 }, { -1732, 10, -3 }, { 70379, 10, -4 }, { 18103, 10, -4 }, { -10429, 10, -4 }, { 1034, 10, -4 }, { -5273, 10, -4 }, { -21357, 10, -4 }, { 13796, 10, -4 }, { 7713, 10, -4 }, { -16605, 10, -4 }, { -33158, 10, -4 }, { 30607, 10, -4 }, { -44178, 10, -4 }, { 41958, 10, -4 }, { -27067, 10, -4 }, { 43609, 10, -4 }, { -54206, 10, -4 }, { -44346, 10, -4 }, { 52049, 10, -4 }, { 54895, 10, -4 }, { -64404, 10, -4 }, { -54543, 10, -4 }, { -31424, 10, -4 }, { -64572, 10, -4 }, { 5992, 10, -3 }, { 52406, 10, -4 }, { 3455, 10, -4 }, { -1888, 10, -4 }, { -12555, 10, -4 }, { -3478, 10, -4 }, { -17571, 10, -4 }, { -24821, 10, -4 }, { 21491, 10, -4 }, { 1209, 10, -3 }, { 5898, 10, -4 }, { 11063, 10, -4 }, { -37395, 10, -4 }, { -30297, 10, -4 }, { 30222, 10, -4 }, { 32594, 10, -4 }, { -198, 10, -2 }, { -35767, 10, -4 }, { 36866, 10, -4 }, { -54167, 10, -4 }, { -36578, 10, -4 }, { 53319, 10, -4 }, { -72208, 10, -4 }, { -54673, 10, -4 }, { -38555, 10, -4 }, { -22854, 10, -4 }, { -36093, 10, -4 }, { -72509, 10, -4 }, { 4233, 10, -3 }, { 5194, 10, -3 }, { 57675, 10, -4 } }, y { { 5037, 10, -4 }, { 2379, 10, -3 }, { 26642, 10, -4 }, { -23238, 10, -4 }, { 6698, 10, -4 }, { 6029, 10, -4 }, { 5488, 10, -4 }, { 1343, 10, -4 }, { -3325, 10, -4 }, { 12306, 10, -4 }, { 8307, 10, -4 }, { 20048, 10, -4 }, { -2945, 10, -4 }, { 12908, 10, -4 }, { -12193, 10, -4 }, { 718, 10, -3 }, { 36748, 10, -4 }, { -673, 10, -3 }, { -7489, 10, -4 }, { -25459, 10, -4 }, { 14719, 10, -4 }, { -9293, 10, -4 }, { -16046, 10, -4 }, { -34016, 10, -4 }, { 39397, 10, -4 }, { -29309, 10, -4 }, { -21829, 10, -4 }, { -34766, 10, -4 }, { -499, 10, -3 }, { 10055, 10, -4 }, { 3236, 10, -4 }, { -9497, 10, -4 }, { -13621, 10, -4 }, { -827, 10, -4 }, { 10858, 10, -4 }, { 23123, 10, -4 }, { 18927, 10, -4 }, { 3757, 10, -4 }, { 7118, 10, -4 }, { -5991, 10, -4 }, { 23851, 10, -4 }, { 10537, 10, -4 }, { 4433, 10, -3 }, { 37081, 10, -4 }, { -14456, 10, -4 }, { 2819, 10, -4 }, { -29252, 10, -4 }, { 2545, 10, -3 }, { -12385, 10, -4 }, { -44346, 10, -4 }, { 3178, 10, -3 }, { 38907, 10, -4 }, { 49243, 10, -4 }, { -35974, 10, -4 }, { -34365, 10, -4 }, { -36076, 10, -4 }, { -4332, 10, -3 } }, z { { -729, 10, -3 }, { -9047, 10, -4 }, { 13575, 10, -4 }, { -14884, 10, -4 }, { 10119, 10, -4 }, { 2493, 10, -4 }, { -7752, 10, -4 }, { 16207, 10, -4 }, { -2002, 10, -4 }, { -2747, 10, -4 }, { 20365, 10, -4 }, { 3293, 10, -4 }, { 7637, 10, -4 }, { 14485, 10, -4 }, { 3139, 10, -4 }, { 6625, 10, -4 }, { -9746, 10, -4 }, { 4021, 10, -4 }, { -5339, 10, -4 }, { 7451, 10, -4 }, { 1049, 10, -4 }, { -3449, 10, -4 }, { -9503, 10, -4 }, { 3285, 10, -4 }, { -24, 10, -1 }, { -5191, 10, -4 }, { -8059, 10, -4 }, { -4736, 10, -4 }, { -10027, 10, -4 }, { -17287, 10, -4 }, { 24177, 10, -4 }, { 16056, 10, -4 }, { -2709, 10, -4 }, { -12127, 10, -4 }, { -10421, 10, -4 }, { -1931, 10, -4 }, { 22432, 10, -4 }, { 29771, 10, -4 }, { 8615, 10, -4 }, { 1776, 10, -3 }, { 13726, 10, -4 }, { 25026, 10, -4 }, { -6621, 10, -4 }, { -3092, 10, -4 }, { 7514, 10, -4 }, { -8785, 10, -4 }, { 14037, 10, -4 }, { 1439, 10, -4 }, { -16108, 10, -4 }, { 6635, 10, -4 }, { -27322, 10, -4 }, { -308, 10, -2 }, { -24899, 10, -4 }, { -8436, 10, -4 }, { -8961, 10, -4 }, { 6107, 10, -4 }, { -9069, 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 "00F70C2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 566422, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10906281 52 12973880364936812887", "11056379 131 18261387811326856485", "11497681 19 18341617061760395870", "117089 54 17701838600495518078", "12342043 65 18273212019163489160", "12717326 150 17130140906102194239", "12760667 363 18202566176712989003", "12788726 201 17822555163103075673", "13533116 47 18130790096633297762", "13540713 4 18270662226140616632", "1361 4 18342741827780781910", "13617811 41 18114741641534836422", "13673619 4 18202004377552152104", "13690498 29 18411417293506371374", "13757389 114 17898571973505458301", "13782708 43 18202563994553013431", "13911987 19 14707212110336841955", "14251764 30 18200875192195937243", "14347332 77 18410572864465686904", "14556957 393 17603594049075419613", "15131766 46 16053757767663019257", "15183329 4 16370716071807879159", "15198563 99 18186513298790425717", "15475509 35 17846777442775365722", "15629462 23 17631723851972283689", "16994733 274 13985201303842838607", "17492 89 18342741789299383144", "19301676 85 17187850818211984447", "20715895 44 10953727916176485306", "21033650 10 17603581894802858245", "21307412 95 17981048505752710742", "21424621 283 9439141861359171255", "21641784 216 17022890247188226437", "21682296 61 18201442501762963151", "22393880 68 18263360301006293706", "23522609 53 17771380648676776088", "23559900 14 17829598811121786035", "244849 19 17915715678906173968", "249057 25 16805590440208090512", "2838139 119 8141814849987796074", "2916195 48 8790614710355910171", "3004659 81 17822846619076892307", "33382 64 18202006555512131690", "4046055 25 18261672683738516093", "4340502 62 10159435239813436113", "437815 12 18340763866691629081", "439807 62 18341615893429629462", "444735 86 18334852797460369018", "46194498 28 18338513149242097856", "465052 167 17775571970222076702", "497634 4 18343590633039388497", "5104073 3 17203615886623739794", "513202 73 18411135831799775399", "54039377 194 17846509106636415590", "5718773 13 18343022156222841974", "59755656 520 18125160433843608225", "6608658 132 16951120651750263605", "6698420 124 17983858874385150489", "70251023 43 18338237183943381641", "7237137 82 17603851305084903949", "7970288 3 18196654210228604655" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 55749, 10, -2 }, { 1827, 10, -2 }, { 442, 10, -2 }, { 156, 10, -2 }, { 896, 10, -2 }, { 78, 10, -2 }, { 4, 10, -2 }, { -1847, 10, -2 }, { -65, 10, -1 }, { -428, 10, -2 }, { -217, 10, -2 }, { 0, 10, 0 }, { 97, 10, -2 }, { 289, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1158531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3196, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 28, 118, 68, 69, 113, 63, 80, 102, 38, 99, 53, 103, 33, 32, 76, 42, 94, 26, 109, 86, 78, 59, 98, 55, 72, 19, 107, 43, 23, 65, 41, 54, 58, 93, 40, 90, 88, 21, 66, 62, 100, 61, 79, 67, 17, 112, 108, 70, 27, 85, 48, 57, 49, 31, 39, 18, 81, 52, 45, 110, 24, 115, 96, 51, 64, 46, 97, 87, 47, 5, 77, 116, 114, 92, 14, 20, 60, 11, 44, 117, 34, 111, 104, 71, 75, 10, 95, 35, 101, 91, 30, 89, 56, 36, 50, 105, 25, 16, 84, 82, 37, 7, 13, 6, 2, 74, 8, 12, 3, 4, 73, 15, 106, 9, 83, 119, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.27", "11 0.27", "12 0.66", "13 0.14", "14 0.45", "15 -0.14", "16 -0.18", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.11", "22 -0.05", "23 -0.15", "24 -0.15", "26 -0.15", "27 0.59", "28 0.06", "3 -0.57", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "54 0.15", "6 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 102, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 1 16 18 21 22 rings", "6 15 19 20 23 24 26 rings", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 28, 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 } } }