PC-Compounds ::= { { id { id cid 23988618 }, 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 { f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 23, 12, 26, 29, 6, 7, 10, 14, 20, 8, 12, 9, 11, 9, 13, 14, 15, 35, 16, 36, 17, 37, 38, 39, 40, 16, 41, 42, 18, 19, 21, 43, 22, 44, 24, 25, 23, 45, 23, 46, 26, 47, 27, 48, 28, 28, 49, 50, 30, 31, 32, 51, 33, 52, 34, 53, 34, 54, 55 }, order { single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 75973, 10, -4 }, { 4133, 10, -3 }, { -58148, 10, -4 }, { 21889, 10, -4 }, { -10793, 10, -4 }, { 25734, 10, -4 }, { 9254, 10, -4 }, { 15649, 10, -4 }, { 5248, 10, -4 }, { 28899, 10, -4 }, { 3394, 10, -4 }, { 38214, 10, -4 }, { 15662, 10, -4 }, { -7272, 10, -4 }, { 23333, 10, -4 }, { 10142, 10, -4 }, { 48295, 10, -4 }, { 4929, 10, -3 }, { 5665, 10, -3 }, { -23355, 10, -4 }, { 5864, 10, -3 }, { 66, 10, -1 }, { 66994, 10, -4 }, { -34656, 10, -4 }, { -24517, 10, -4 }, { -47119, 10, -4 }, { -36979, 10, -4 }, { -48281, 10, -4 }, { -59862, 10, -4 }, { -57833, 10, -4 }, { -63607, 10, -4 }, { -5955, 10, -3 }, { -65325, 10, -4 }, { -63296, 10, -4 }, { 38713, 10, -4 }, { -6437, 10, -4 }, { 6598, 10, -4 }, { 24076, 10, -4 }, { 16202, 10, -4 }, { -14185, 10, -4 }, { 28399, 10, -4 }, { 5869, 10, -4 }, { 42972, 10, -4 }, { 55988, 10, -4 }, { 59435, 10, -4 }, { 72497, 10, -4 }, { -33511, 10, -4 }, { -15768, 10, -4 }, { -37885, 10, -4 }, { -57964, 10, -4 }, { -55123, 10, -4 }, { -65195, 10, -4 }, { -58017, 10, -4 }, { -68243, 10, -4 }, { -64643, 10, -4 } }, y { { -31597, 10, -4 }, { 17674, 10, -4 }, { -16822, 10, -4 }, { 20674, 10, -4 }, { -12467, 10, -4 }, { 10034, 10, -4 }, { 1799, 10, -3 }, { 64, 10, -3 }, { 5646, 10, -4 }, { 32421, 10, -4 }, { 27837, 10, -4 }, { 92, 10, -2 }, { -12338, 10, -4 }, { -656, 10, -4 }, { 41668, 10, -4 }, { 39185, 10, -4 }, { -1704, 10, -4 }, { -7582, 10, -4 }, { -5925, 10, -4 }, { -17403, 10, -4 }, { -1768, 10, -3 }, { -16024, 10, -4 }, { -21901, 10, -4 }, { -14624, 10, -4 }, { -25088, 10, -4 }, { -19531, 10, -4 }, { -29997, 10, -4 }, { -27218, 10, -4 }, { -3826, 10, -4 }, { 687, 10, -3 }, { -1432, 10, -4 }, { 19961, 10, -4 }, { 11659, 10, -4 }, { 22356, 10, -4 }, { 33762, 10, -4 }, { 26197, 10, -4 }, { -1349, 10, -3 }, { -13355, 10, -4 }, { -20622, 10, -4 }, { 4869, 10, -4 }, { 5093, 10, -3 }, { 46807, 10, -4 }, { -44, 10, -2 }, { -1514, 10, -4 }, { -22244, 10, -4 }, { -19324, 10, -4 }, { -8814, 10, -4 }, { -27311, 10, -4 }, { -35982, 10, -4 }, { -31065, 10, -4 }, { 5286, 10, -4 }, { -9725, 10, -4 }, { 28289, 10, -4 }, { 13524, 10, -4 }, { 32547, 10, -4 } }, z { { 1183, 10, -4 }, { 18992, 10, -4 }, { 376, 10, -3 }, { -4518, 10, -4 }, { -3626, 10, -4 }, { 3324, 10, -4 }, { -9693, 10, -4 }, { 316, 10, -3 }, { -5045, 10, -4 }, { -7256, 10, -4 }, { -18166, 10, -4 }, { 10345, 10, -4 }, { 10253, 10, -4 }, { -8197, 10, -4 }, { -15246, 10, -4 }, { -2083, 10, -3 }, { 7901, 10, -4 }, { -471, 10, -3 }, { 18241, 10, -4 }, { -7538, 10, -4 }, { -6981, 10, -4 }, { 15972, 10, -4 }, { 3362, 10, -4 }, { 152, 10, -4 }, { -19121, 10, -4 }, { -374, 10, -3 }, { -23012, 10, -4 }, { -15321, 10, -4 }, { 8226, 10, -4 }, { -495, 10, -4 }, { 21446, 10, -4 }, { 4005, 10, -4 }, { 25947, 10, -4 }, { 17225, 10, -4 }, { -2879, 10, -4 }, { -22442, 10, -4 }, { 16287, 10, -4 }, { 17163, 10, -4 }, { 3115, 10, -4 }, { -14823, 10, -4 }, { -17671, 10, -4 }, { -27254, 10, -4 }, { -12956, 10, -4 }, { 28151, 10, -4 }, { -16802, 10, -4 }, { 24024, 10, -4 }, { 9274, 10, -4 }, { -25174, 10, -4 }, { -3203, 10, -3 }, { -18406, 10, -4 }, { -10899, 10, -4 }, { 28283, 10, -4 }, { -2796, 10, -4 }, { 36241, 10, -4 }, { 20727, 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 "016E098A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1074221, 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 { 45774, 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 { "10190108 129 18188497860916043146", "10653451 467 17696480585331576543", "10721379 63 18190474929543178236", "10815517 723 18409729525930516545", "11059845 2 18060140912481495947", "11331351 85 18411982421304032856", "11672396 43 18337950212400614127", "11991303 11 17099443589463592476", "12107183 9 18413109459308130535", "12128747 34 16844733002326917514", "12422481 6 18343581845635897679", "13008946 267 18192997238997795372", "13383668 254 16127217102341132178", "14117953 113 18337110043709232685", "14347424 109 18131345315798359544", "14675019 173 18186803547878789340", "14739800 52 17770216381911532225", "14856354 85 17676213476845035899", "14955137 171 18186522089934170084", "15021287 119 18334576854421724601", "15320294 125 18412268307728777073", "15392192 29 18408330986559965274", "15475509 8 18337685135017630574", "16120349 21 18340769243273323788", "17818456 19 18273501186648458429", "1813 80 18335973255869545886", "19246450 95 18265608793573815817", "21987440 362 17344080567684424089", "22033318 11 18336563641874263473", "22440779 20 16805593725589079821", "2260408 40 18267013028905438528", "22849341 161 18259988188426664957", "2303208 19 16298378106610268147", "23522609 53 18264789785849263252", "23569943 247 18189882146051132602", "24771293 8 18266448984078105344", "249057 25 18270962474861800951", "3504750 166 18130497635199472247", "397638 26 18130509626758127489", "4197921 191 18268433623814003189", "4516262 110 17755299312194971741", "6058803 2 18124035899661675053", "6299153 45 18412547617661915377", "9555976 147 17774447187070476339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67073, 10, -2 }, { 2005, 10, -2 }, { 45, 10, -1 }, { 22, 10, -1 }, { 27, 10, -1 }, { 284, 10, -2 }, { -25, 10, -2 }, { -988, 10, -2 }, { -1187, 10, -2 }, { -168, 10, -2 }, { 316, 10, -2 }, { 191, 10, -2 }, { 43, 10, -2 }, { -469, 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 { 1496666, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3576, 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 { 3, 117, 74, 47, 68, 84, 83, 62, 42, 79, 97, 107, 104, 63, 60, 122, 31, 1, 69, 95, 20, 111, 32, 54, 123, 96, 94, 70, 37, 72, 44, 43, 45, 49, 13, 28, 88, 86, 77, 115, 10, 81, 114, 39, 118, 51, 73, 57, 35, 6, 58, 98, 113, 89, 99, 85, 33, 109, 48, 30, 120, 116, 5, 67, 25, 40, 108, 59, 75, 2, 80, 4, 46, 119, 100, 61, 24, 87, 92, 82, 11, 38, 102, 15, 55, 76, 29, 50, 26, 90, 19, 7, 106, 12, 71, 64, 17, 41, 56, 91, 23, 105, 27, 21, 93, 53, 112, 8, 52, 34, 103, 18, 16, 9, 78, 110, 22, 36, 121, 14, 101, 66, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.19", "10 -0.18", "11 -0.11", "12 0.57", "13 0.18", "14 0.48", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.17", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.15", "36 0.15", "4 0.33", "40 0.06", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.24", "7 -0.2", "8 -0.18", "9 -0.09" } }, { 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 { 6, 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 cation", "1 5 acceptor", "5 4 6 7 8 9 rings", "6 17 18 19 21 22 23 rings", "6 20 24 25 26 27 28 rings", "6 29 30 31 32 33 34 rings", "6 4 7 10 11 15 16 rings" } } }, count { heavy-atom 34, 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 } } }