PC-Compounds ::= { { id { id cid 991493 }, 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 }, element { f, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 27, 15, 7, 8, 11, 9, 10, 12, 13, 15, 18, 13, 16, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 17, 17, 19, 20, 21, 22, 23, 43, 24, 44, 25, 45, 26, 46, 24, 47, 48, 27, 49, 27, 50 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -1816, 10, -3 }, { -3538, 10, -3 }, { 20151, 10, -4 }, { 46293, 10, -4 }, { -14587, 10, -4 }, { -1779, 10, -4 }, { 31182, 10, -4 }, { 21735, 10, -4 }, { 44718, 10, -4 }, { 35268, 10, -4 }, { 7253, 10, -4 }, { 59197, 10, -4 }, { -3473, 10, -4 }, { 61371, 10, -4 }, { -25268, 10, -4 }, { -11757, 10, -4 }, { -23551, 10, -4 }, { -15515, 10, -4 }, { -9961, 10, -4 }, { -33457, 10, -4 }, { -10334, 10, -4 }, { -2158, 10, -3 }, { -198, 10, -2 }, { -31545, 10, -4 }, { -11233, 10, -4 }, { -2248, 10, -3 }, { -17307, 10, -4 }, { 30243, 10, -4 }, { 30894, 10, -4 }, { 14085, 10, -4 }, { 20938, 10, -4 }, { 52634, 10, -4 }, { 45617, 10, -4 }, { 35562, 10, -4 }, { 35804, 10, -4 }, { 5868, 10, -4 }, { 6607, 10, -4 }, { 60177, 10, -4 }, { 67215, 10, -4 }, { 59231, 10, -4 }, { 55342, 10, -4 }, { 71852, 10, -4 }, { -86, 10, -3 }, { -42672, 10, -4 }, { -5577, 10, -4 }, { -25631, 10, -4 }, { -18302, 10, -4 }, { -39205, 10, -4 }, { -7199, 10, -4 }, { -27203, 10, -4 } }, y { { 5716, 10, -3 }, { -1334, 10, -4 }, { -1271, 10, -4 }, { 434, 10, -4 }, { 2053, 10, -4 }, { -16918, 10, -4 }, { 586, 10, -3 }, { -867, 10, -4 }, { 21, 10, -4 }, { -6715, 10, -4 }, { 4337, 10, -4 }, { -5155, 10, -4 }, { -4068, 10, -4 }, { -3806, 10, -4 }, { -5658, 10, -4 }, { -25308, 10, -4 }, { -20306, 10, -4 }, { 1631, 10, -3 }, { -39171, 10, -4 }, { -2898, 10, -3 }, { 22317, 10, -4 }, { 23918, 10, -4 }, { -47866, 10, -4 }, { -42767, 10, -4 }, { 36153, 10, -4 }, { 37755, 10, -4 }, { 43873, 10, -4 }, { 4922, 10, -4 }, { 16578, 10, -4 }, { -6702, 10, -4 }, { 9457, 10, -4 }, { 5933, 10, -4 }, { -10266, 10, -4 }, { -17441, 10, -4 }, { -57, 10, -2 }, { 3323, 10, -4 }, { 14951, 10, -4 }, { -15676, 10, -4 }, { 382, 10, -4 }, { 6348, 10, -4 }, { -10893, 10, -4 }, { -5944, 10, -4 }, { -4329, 10, -3 }, { -25209, 10, -4 }, { 16381, 10, -4 }, { 19235, 10, -4 }, { -58605, 10, -4 }, { -4953, 10, -3 }, { 40919, 10, -4 }, { 43768, 10, -4 } }, z { { 4128, 10, -4 }, { 8639, 10, -4 }, { -10391, 10, -4 }, { 1837, 10, -4 }, { -1901, 10, -4 }, { -8394, 10, -4 }, { -16946, 10, -4 }, { 4199, 10, -4 }, { -12753, 10, -4 }, { 8382, 10, -4 }, { -1437, 10, -3 }, { 5824, 10, -4 }, { -7745, 10, -4 }, { 20799, 10, -4 }, { 3154, 10, -4 }, { -3334, 10, -4 }, { 218, 10, -3 }, { -339, 10, -4 }, { -4054, 10, -4 }, { 6936, 10, -4 }, { 11066, 10, -4 }, { -10256, 10, -4 }, { 672, 10, -4 }, { 6154, 10, -4 }, { 12579, 10, -4 }, { -8742, 10, -4 }, { 2676, 10, -4 }, { -27833, 10, -4 }, { -14553, 10, -4 }, { 9428, 10, -4 }, { 7885, 10, -4 }, { -17514, 10, -4 }, { -16502, 10, -4 }, { 6028, 10, -4 }, { 19272, 10, -4 }, { -25203, 10, -4 }, { -11887, 10, -4 }, { 287, 10, -3 }, { 784, 10, -4 }, { 24307, 10, -4 }, { 26557, 10, -4 }, { 23181, 10, -4 }, { -8353, 10, -4 }, { 11284, 10, -4 }, { 18826, 10, -4 }, { -19185, 10, -4 }, { 58, 10, -4 }, { 9834, 10, -4 }, { 21464, 10, -4 }, { -16454, 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 "000F210500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 932096, 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 { 35553, 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 { "10074138 170 18411703175346134681", "10319688 77 17767937072948107686", "10930396 42 18124564670054397488", "1100329 8 18124054553026537411", "11036077 51 18266735779743653586", "11049842 53 17903661600351037790", "11056379 131 18410586080407221454", "11552529 35 18335127701257584634", "11578080 2 17537697164948475461", "12107183 9 17901937549202618122", "12160290 23 18202014195836808749", "12342043 65 17487089780359945254", "12523318 42 18410000036451429984", "12788726 201 18261688068105751714", "13004483 165 18263367047788011815", "13009979 54 18188494695957798598", "13140716 1 18267590280445243015", "133893 2 17049346957842177007", "13540713 5 16978452643366252535", "13583140 156 17917414433762491954", "138480 1 16392122085562778637", "13955234 65 17114392442354946081", "13965767 371 17611190351826793660", "14178342 30 18408601444945373510", "14844126 61 18335414686097360802", 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"469060 322 18268166279106162657", "474 4 17474383574306151129", "57124632 79 17401769622910383288", "57527358 35 15864651573548660831", "79837 15 18265337200842209754", "84936 182 17406267729211336976", "90316 7 18339371880095992823", "9896288 288 18263930951504086130", "9981440 41 18121497947383245073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52258, 10, -2 }, { 884, 10, -2 }, { 691, 10, -2 }, { 141, 10, -2 }, { 1897, 10, -2 }, { 498, 10, -2 }, { 1, 10, -2 }, { -599, 10, -2 }, { 326, 10, -2 }, { -1096, 10, -2 }, { 114, 10, -2 }, { 146, 10, -2 }, { 32, 10, -2 }, { -13, 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 { 1132359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2869, 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, 10, 2, 4, 9, 7, 3, 6, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 0.27", "11 0.33", "12 0.27", "13 0.45", "15 0.54", "16 0.18", "17 0.09", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.81", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.24", "50 0.15", "6 -0.63", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 52, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "6 16 17 19 20 23 24 rings", "6 18 21 22 25 26 27 rings", "6 3 4 7 8 9 10 rings", "6 5 6 13 15 16 17 rings" } } }, count { heavy-atom 27, 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 } } }