PC-Compounds ::= { { id { id cid 68336675 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 10, 19, 39, 7, 14, 26, 8, 9, 24, 25, 7, 8, 12, 10, 13, 10, 11, 17, 18, 15, 27, 16, 28, 22, 23, 16, 29, 30, 19, 31, 20, 32, 21, 21, 33, 34, 24, 35, 25, 36, 37, 38 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 972, 10, -4 }, { -40396, 10, -4 }, { 23788, 10, -4 }, { -14211, 10, -4 }, { 38519, 10, -4 }, { 9711, 10, -4 }, { 11089, 10, -4 }, { -3301, 10, -4 }, { -12448, 10, -4 }, { -133, 10, -4 }, { -2464, 10, -3 }, { 20876, 10, -4 }, { -4664, 10, -4 }, { 28713, 10, -4 }, { 19222, 10, -4 }, { 6434, 10, -4 }, { -2665, 10, -3 }, { -34413, 10, -4 }, { -38431, 10, -4 }, { -46195, 10, -4 }, { -48204, 10, -4 }, { 38843, 10, -4 }, { 23481, 10, -4 }, { 43357, 10, -4 }, { 28681, 10, -4 }, { 30289, 10, -4 }, { 31036, 10, -4 }, { -14576, 10, -4 }, { 2787, 10, -3 }, { 505, 10, -3 }, { -19142, 10, -4 }, { -33013, 10, -4 }, { -53801, 10, -4 }, { -57425, 10, -4 }, { 4315, 10, -3 }, { 15771, 10, -4 }, { 5124, 10, -3 }, { 24989, 10, -4 }, { -4906, 10, -3 } }, y { { 13434, 10, -4 }, { 30514, 10, -4 }, { -1857, 10, -4 }, { -18773, 10, -4 }, { 36736, 10, -4 }, { -2149, 10, -3 }, { -7799, 10, -4 }, { -26628, 10, -4 }, { -5612, 10, -4 }, { 32, 10, -3 }, { 2094, 10, -4 }, { -29979, 10, -4 }, { -40229, 10, -4 }, { 11053, 10, -4 }, { -43542, 10, -4 }, { -48671, 10, -4 }, { 12714, 10, -4 }, { -1085, 10, -4 }, { 20158, 10, -4 }, { 6356, 10, -4 }, { 16979, 10, -4 }, { 16344, 10, -4 }, { 18589, 10, -4 }, { 29115, 10, -4 }, { 31259, 10, -4 }, { -7714, 10, -4 }, { -26334, 10, -4 }, { -44492, 10, -4 }, { -5007, 10, -3 }, { -59241, 10, -4 }, { 15276, 10, -4 }, { -9305, 10, -4 }, { 3886, 10, -4 }, { 22699, 10, -4 }, { 1075, 10, -3 }, { 14831, 10, -4 }, { 33698, 10, -4 }, { 37515, 10, -4 }, { 34536, 10, -4 } }, z { { -596, 10, -3 }, { 14651, 10, -4 }, { -4574, 10, -4 }, { 1066, 10, -4 }, { 3034, 10, -4 }, { 24, 10, -4 }, { -2631, 10, -4 }, { 1831, 10, -4 }, { -1515, 10, -4 }, { -3425, 10, -4 }, { -2161, 10, -4 }, { 893, 10, -4 }, { 4469, 10, -4 }, { -2028, 10, -4 }, { 3542, 10, -4 }, { 5332, 10, -4 }, { 6655, 10, -4 }, { -11594, 10, -4 }, { 604, 10, -3 }, { -12209, 10, -4 }, { -3394, 10, -4 }, { -9949, 10, -4 }, { 8421, 10, -4 }, { -7031, 10, -4 }, { 10516, 10, -4 }, { -9727, 10, -4 }, { -351, 10, -4 }, { 5911, 10, -4 }, { 4228, 10, -4 }, { 7408, 10, -4 }, { 14103, 10, -4 }, { -18575, 10, -4 }, { -19558, 10, -4 }, { -3978, 10, -4 }, { -18187, 10, -4 }, { 15059, 10, -4 }, { -12911, 10, -4 }, { 18577, 10, -4 }, { 12815, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412BC2300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 956897, 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 { 45703, 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 18261690202620186932", "10319926 262 17765136664804971640", "10411042 1 17617093603717695079", "10937287 8 18337391642368932644", "1100329 8 18410292476517232802", "11056379 131 17687756347407551228", "11578080 2 12481402432466391142", "11582403 64 17242981723118829389", "12173636 292 18194399124521416308", "12553582 1 17617375087363468183", "12788726 201 17834659870605992158", "13134695 92 17831860153419470759", "13140716 1 18335419067032632418", "13540713 5 18058441007824207565", "13583140 156 18048615720262658593", "13590594 115 17617944629821949113", "138480 1 17977664212692886966", "13878862 14 17974553716443587805", "13955234 65 18336828568278152491", "13965767 371 18041546005976593452", "14790565 3 18409456856217199796", "14848178 96 18411134744788375829", "14955137 171 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version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 255, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 16, 4, 22, 44, 17, 27, 13, 19, 7, 45, 5, 36, 23, 3, 40, 8, 35, 20, 43, 6, 24, 28, 18, 34, 15, 14, 42, 21, 39, 37, 33, 12, 31, 26, 11, 29, 10, 9, 32, 38, 25, 30, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.19", "10 0.19", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.16", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.62", "5 -0.62", "7 0.1", "8 0.31", "9 0.31" } }, { 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 { "9", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 11 17 18 19 20 21 rings", "6 4 6 7 8 9 10 rings", "6 5 14 22 23 24 25 rings", "6 6 8 12 13 15 16 rings" } } }, count { heavy-atom 25, 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 12 } } }