PC-Compounds ::= { { id { id cid 637122 }, 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, 63, 64, 65, 66, 67 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 37, 39, 39, 40, 40, 41, 42, 42 }, aid2 { 16, 19, 16, 21, 20, 26, 15, 51, 25, 56, 28, 57, 29, 58, 35, 61, 36, 63, 37, 64, 38, 65, 41, 66, 43, 67, 15, 17, 18, 44, 16, 45, 22, 19, 20, 21, 29, 27, 23, 30, 31, 32, 24, 28, 25, 46, 47, 26, 48, 33, 49, 28, 50, 34, 35, 52, 37, 53, 36, 54, 39, 40, 35, 55, 38, 38, 41, 59, 42, 60, 43, 43, 62 }, order { 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, single, single, single, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 14, above 15, top 17, bottom 18, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 14, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 15, bottom 2, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 5, top 26, bottom 24, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 25, bottom 33, below 49, parity clockwise, type tetrahedral } }, 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, 63, 64, 65, 66, 67 }, conformers { { x { { -24162, 10, -4 }, { -26478, 10, -4 }, { 22542, 10, -4 }, { -19765, 10, -4 }, { 41409, 10, -4 }, { 473, 10, -3 }, { 20761, 10, -4 }, { -2127, 10, -4 }, { -63978, 10, -4 }, { -69433, 10, -4 }, { -79652, 10, -4 }, { 65579, 10, -4 }, { 75185, 10, -4 }, { -2995, 10, -4 }, { -16995, 10, -4 }, { -26791, 10, -4 }, { -505, 10, -4 }, { -2698, 10, -4 }, { -11324, 10, -4 }, { 1226, 10, -3 }, { -14376, 10, -4 }, { -41048, 10, -4 }, { 1421, 10, -3 }, { 27792, 10, -4 }, { 38825, 10, -4 }, { 34309, 10, -4 }, { -9441, 10, -4 }, { 3247, 10, -4 }, { 9183, 10, -4 }, { -14185, 10, -4 }, { -48885, 10, -4 }, { -46138, 10, -4 }, { 4525, 10, -3 }, { 9363, 10, -4 }, { -2309, 10, -4 }, { -59109, 10, -4 }, { -61855, 10, -4 }, { -66969, 10, -4 }, { 50479, 10, -4 }, { 5006, 10, -3 }, { 60544, 10, -4 }, { 60125, 10, -4 }, { 65366, 10, -4 }, { 4152, 10, -4 }, { -1745, 10, -3 }, { 27932, 10, -4 }, { 29729, 10, -4 }, { 48107, 10, -4 }, { 31713, 10, -4 }, { -17868, 10, -4 }, { -27722, 10, -4 }, { -23288, 10, -4 }, { -44971, 10, -4 }, { -40154, 10, -4 }, { 18594, 10, -4 }, { 33243, 10, -4 }, { 13247, 10, -4 }, { 27841, 10, -4 }, { 46633, 10, -4 }, { 4608, 10, -3 }, { 6888, 10, -4 }, { 63838, 10, -4 }, { -73068, 10, -4 }, { -64272, 10, -4 }, { -83556, 10, -4 }, { 69631, 10, -4 }, { 80144, 10, -4 } }, y { { 1012, 10, -3 }, { -13368, 10, -4 }, { 863, 10, -3 }, { -13121, 10, -4 }, { 13406, 10, -4 }, { 43273, 10, -4 }, { -19406, 10, -4 }, { -47984, 10, -4 }, { 27286, 10, -4 }, { -2028, 10, -3 }, { 5109, 10, -4 }, { -21045, 10, -4 }, { -15204, 10, -4 }, { -3613, 10, -4 }, { -2282, 10, -4 }, { -1477, 10, -4 }, { 9045, 10, -4 }, { -15594, 10, -4 }, { 14925, 10, -4 }, { 14847, 10, -4 }, { -19518, 10, -4 }, { 304, 10, -4 }, { 26265, 10, -4 }, { 32609, 10, -4 }, { 23296, 10, -4 }, { 16621, 10, -4 }, { 26389, 10, -4 }, { 32032, 10, -4 }, { -2265, 10, -3 }, { -30408, 10, -4 }, { -10887, 10, -4 }, { 13107, 10, -4 }, { 8083, 10, -4 }, { -33501, 10, -4 }, { -37373, 10, -4 }, { 14723, 10, -4 }, { -9273, 10, -4 }, { 3533, 10, -4 }, { -2688, 10, -4 }, { 11027, 10, -4 }, { -10537, 10, -4 }, { 318, 10, -3 }, { -7603, 10, -4 }, { -4852, 10, -4 }, { 69, 10, -2 }, { 41866, 10, -4 }, { 34985, 10, -4 }, { 28948, 10, -4 }, { 24478, 10, -4 }, { 30944, 10, -4 }, { -10847, 10, -4 }, { -33483, 10, -4 }, { -20915, 10, -4 }, { 21975, 10, -4 }, { -38993, 10, -4 }, { 8365, 10, -4 }, { 47554, 10, -4 }, { -25427, 10, -4 }, { -5559, 10, -4 }, { 19392, 10, -4 }, { -51621, 10, -4 }, { 5515, 10, -4 }, { 26531, 10, -4 }, { -28262, 10, -4 }, { -3706, 10, -4 }, { -27431, 10, -4 }, { -19799, 10, -4 } }, z { { 9506, 10, -4 }, { 9413, 10, -4 }, { -226, 10, -3 }, { -19513, 10, -4 }, { 18826, 10, -4 }, { 26443, 10, -4 }, { 425, 10, -4 }, { 30671, 10, -4 }, { -13158, 10, -4 }, { -14418, 10, -4 }, { -18633, 10, -4 }, { -1736, 10, -4 }, { -2715, 10, -3 }, { -4658, 10, -4 }, { -10696, 10, -4 }, { 1198, 10, -4 }, { 3277, 10, -4 }, { 4557, 10, -4 }, { 10036, 10, -4 }, { 4386, 10, -4 }, { 11219, 10, -4 }, { -4154, 10, -4 }, { 12313, 10, -4 }, { 13793, 10, -4 }, { 8855, 10, -4 }, { -418, 10, -3 }, { 17743, 10, -4 }, { 18853, 10, -4 }, { 683, 10, -3 }, { 19953, 10, -4 }, { -6903, 10, -4 }, { -626, 10, -3 }, { -10301, 10, -4 }, { 15592, 10, -4 }, { 22148, 10, -4 }, { -11131, 10, -4 }, { -11774, 10, -4 }, { -13887, 10, -4 }, { -3164, 10, -4 }, { -23049, 10, -4 }, { -879, 10, -3 }, { -28676, 10, -4 }, { -21546, 10, -4 }, { -12879, 10, -4 }, { -16731, 10, -4 }, { 7914, 10, -4 }, { 2432, 10, -3 }, { 7454, 10, -4 }, { -11428, 10, -4 }, { 2289, 10, -3 }, { -24608, 10, -4 }, { 25041, 10, -4 }, { -5393, 10, -4 }, { -4351, 10, -4 }, { 17292, 10, -4 }, { 20366, 10, -4 }, { 24663, 10, -4 }, { 3285, 10, -4 }, { 656, 10, -3 }, { -28731, 10, -4 }, { 30995, 10, -4 }, { -38617, 10, -4 }, { -16542, 10, -4 }, { -12358, 10, -4 }, { -19949, 10, -4 }, { -7821, 10, -4 }, { -20183, 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 "0009B8C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1494044, 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 { 113307, 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 { "10165383 225 17895193281546465191", "10190108 129 18116439331556829131", "10290309 65 17477214186110525920", "10693767 8 17703501181675324973", "11991303 11 17386011727404339947", "12124843 1 18411429401456841196", "12202916 173 18272650135164304206", "12440610 7 17976250567257698308", "12633046 712 18051440618356925488", "12788726 201 18270694056506425456", "1361 87 18195835010047149070", "13782708 43 18340767169331829223", "13811026 1 18059852862136825300", "14068700 675 18201158754943796776", "14400156 260 17983017748348201921", "14931854 50 18338245881863676422", "15160629 131 17773890696178384070", "15351339 4 18336821992672497858", "15629462 23 17917445224208639193", "18681886 176 17774426236167070687", "20775438 99 17342068731439998718", "21133410 230 17533813569636878659", "21279426 13 18411419544026821897", 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-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 { 1848229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 6, 8, 2, 3, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 -0.36", "10 -0.53", "11 -0.53", "12 -0.53", "13 -0.53", "14 0.29", "15 0.28", "16 0.7", "17 -0.14", "18 -0.14", "19 0.08", "2 -0.36", "20 0.08", "21 0.08", "22 -0.14", "23 -0.14", "24 0.14", "25 0.28", "26 0.42", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 0.08", "36 0.08", "37 0.08", "38 0.08", "39 -0.15", "4 -0.68", "40 -0.15", "41 0.08", "42 -0.15", "43 0.08", "5 -0.68", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.45", "58 0.45", "59 0.15", "6 -0.53", "60 0.15", "61 0.45", "62 0.15", "63 0.45", "64 0.45", "65 0.45", "66 0.45", "67 0.45", "7 -0.53", "8 -0.53", "9 -0.53" } }, { 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 { 34, 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 { "22", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 1 14 15 16 17 19 rings", "6 17 19 20 23 27 28 rings", "6 18 21 29 30 34 35 rings", "6 2 14 15 16 18 21 rings", "6 22 31 32 36 37 38 rings", "6 3 20 23 24 25 26 rings", "6 33 39 40 41 42 43 rings" } } }, count { heavy-atom 43, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 994 } } }