PC-Compounds ::= { { id { id cid 6997825 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 19, 19, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 18, 23, 20, 8, 11, 16, 6, 20, 24, 17, 18, 24, 9, 15, 10, 14, 11, 17, 30, 13, 18, 20, 19, 23, 21, 31, 22, 32, 33, 34, 35, 36, 25, 26, 22, 37, 38, 39, 40, 27, 41, 28, 42, 29, 43, 29, 44 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 17, rtop 10, rbottom 36, parity same, type planar } }, 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 }, conformers { { x { { 54148, 10, -4 }, { 37865, 10, -4 }, { 10992, 10, -4 }, { -49248, 10, -4 }, { 542, 10, -4 }, { -11155, 10, -4 }, { 1202, 10, -3 }, { -52432, 10, -4 }, { -41631, 10, -4 }, { -31872, 10, -4 }, { -36844, 10, -4 }, { 23347, 10, -4 }, { 36219, 10, -4 }, { -42315, 10, -4 }, { -63928, 10, -4 }, { -57678, 10, -4 }, { -19038, 10, -4 }, { 22811, 10, -4 }, { 40552, 10, -4 }, { 11356, 10, -4 }, { -53751, 10, -4 }, { -6438, 10, -3 }, { 45078, 10, -4 }, { 1388, 10, -4 }, { 45919, 10, -4 }, { 3937, 10, -3 }, { 50129, 10, -4 }, { 43578, 10, -4 }, { 48958, 10, -4 }, { -32623, 10, -4 }, { -34125, 10, -4 }, { -72237, 10, -4 }, { -59574, 10, -4 }, { -52619, 10, -4 }, { -67019, 10, -4 }, { -16128, 10, -4 }, { -54334, 10, -4 }, { -73167, 10, -4 }, { 55473, 10, -4 }, { -8014, 10, -4 }, { 46891, 10, -4 }, { 35189, 10, -4 }, { 54299, 10, -4 }, { 42603, 10, -4 } }, y { { -4701, 10, -3 }, { 34488, 10, -4 }, { -3906, 10, -4 }, { -5201, 10, -4 }, { 16937, 10, -4 }, { 11856, 10, -4 }, { 36704, 10, -4 }, { -745, 10, -3 }, { -2989, 10, -4 }, { 2007, 10, -4 }, { 512, 10, -4 }, { 14894, 10, -4 }, { 9402, 10, -4 }, { -4149, 10, -4 }, { -13035, 10, -4 }, { -8346, 10, -4 }, { 7676, 10, -4 }, { 28509, 10, -4 }, { -4261, 10, -4 }, { 8111, 10, -4 }, { -9716, 10, -4 }, { -14083, 10, -4 }, { 18993, 10, -4 }, { 30557, 10, -4 }, { -8642, 10, -4 }, { -13034, 10, -4 }, { -21873, 10, -4 }, { -26266, 10, -4 }, { -30686, 10, -4 }, { 3021, 10, -4 }, { -797, 10, -4 }, { -16454, 10, -4 }, { -19109, 10, -4 }, { -5477, 10, -4 }, { -2758, 10, -4 }, { 8359, 10, -4 }, { -10636, 10, -4 }, { -18375, 10, -4 }, { 17765, 10, -4 }, { 36067, 10, -4 }, { -1901, 10, -4 }, { -9746, 10, -4 }, { -25179, 10, -4 }, { -33021, 10, -4 } }, z { { 2651, 10, -4 }, { -8401, 10, -4 }, { 6744, 10, -4 }, { 15384, 10, -4 }, { 5672, 10, -4 }, { 10051, 10, -4 }, { -1437, 10, -4 }, { 218, 10, -3 }, { -5467, 10, -4 }, { 3604, 10, -4 }, { 16345, 10, -4 }, { -445, 10, -4 }, { -3054, 10, -4 }, { -19493, 10, -4 }, { -3521, 10, -4 }, { 26718, 10, -4 }, { 576, 10, -4 }, { -2933, 10, -4 }, { -167, 10, -3 }, { 4293, 10, -4 }, { -25334, 10, -4 }, { -17452, 10, -4 }, { -7446, 10, -4 }, { 279, 10, -3 }, { 10412, 10, -4 }, { -12424, 10, -4 }, { 11748, 10, -4 }, { -11089, 10, -4 }, { 999, 10, -4 }, { 25991, 10, -4 }, { -25792, 10, -4 }, { 2559, 10, -4 }, { 26722, 10, -4 }, { 35972, 10, -4 }, { 25723, 10, -4 }, { -10064, 10, -4 }, { -36147, 10, -4 }, { -22199, 10, -4 }, { -10182, 10, -4 }, { 4428, 10, -4 }, { 18888, 10, -4 }, { -21909, 10, -4 }, { 21226, 10, -4 }, { -19549, 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 "006AC74100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 769856, 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 { 40776, 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 { "10319926 262 15195295222402266147", "10429389 16 17968365759116718141", "10622 236 18342173319542872432", "10673678 19 16952549124230573716", "11103572 155 18195809794643067479", "11135609 149 18337372873630985412", "11135926 11 18264777730255780220", "11497681 19 18199468758918115190", "11719270 70 18264485264874672344", "12107183 9 18126583223253829081", "12236239 1 17631465616847093177", "12342043 65 17532957067537271649", "12422481 6 17345757356711830190", "12616971 3 18273221897973255115", "13533116 47 18341612650328011177", "13540713 5 18267884808493166016", "13782708 43 17894632574030566371", "13911852 28 18339359669393025174", "13955234 65 18340493386657863912", "14347332 77 18343579642887880277", "14910700 183 18126833027727443384", "15183329 4 18131353051003116237", "15250474 111 18059573650112248135", "15320294 125 17418087729103497175", "17134984 74 18268424826993052414", "17492 89 18338518509313180408", "17857418 61 17989202668435652295", "1813 80 18343308037133878340", "18681886 176 15768384974892511504", "19315092 285 17917986149506651842", "19319366 153 18197216073729231100", "20028762 73 18130505249775775702", "20775438 99 18336819913914452002", "21033650 10 15357974525957363005", "21458453 9 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"2012.11.26" }, value fvec { { 57673, 10, -2 }, { 1742, 10, -2 }, { 443, 10, -2 }, { 182, 10, -2 }, { 1748, 10, -2 }, { 4, 10, -1 }, { -1, 10, -2 }, { 1515, 10, -2 }, { -198, 10, -2 }, { -1085, 10, -2 }, { -41, 10, -2 }, { 375, 10, -2 }, { 79, 10, -2 }, { -158, 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 { 1278229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 314, 10, 0 } } } } }, 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, 3, 8, 7, 4, 2, 6, 9, 5, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.09", "11 -0.3", "12 -0.09", "13 -0.05", "14 -0.15", "15 -0.15", "16 0.26", "17 0.48", "18 0.17", "19 0.05", "2 -0.08", "20 0.72", "21 -0.15", "22 -0.15", "23 -0.11", "24 0.45", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "36 0.06", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.06", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.06", "6 -0.51", "7 -0.58", "8 -0.15" } }, { 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 { 3, 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 { "8", "1 3 acceptor", "1 4 cation", "1 6 acceptor", "5 2 12 13 18 23 rings", "5 4 8 9 10 11 rings", "6 19 25 26 27 28 29 rings", "6 5 7 12 18 20 24 rings", "6 8 9 14 15 21 22 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }