PC-Compounds ::= { { id { id cid 16079861 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 38, 17, 57, 4, 5, 8, 9, 6, 24, 25, 7, 26, 27, 7, 28, 29, 30, 31, 10, 32, 33, 34, 35, 11, 12, 13, 36, 14, 37, 15, 17, 16, 17, 18, 19, 20, 21, 22, 23, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, 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, double, single, single, single, double, 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, 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, 56, 57 }, conformers { { x { { -28558, 10, -4 }, { 33939, 10, -4 }, { -29253, 10, -4 }, { -28078, 10, -4 }, { -43684, 10, -4 }, { -41652, 10, -4 }, { -51672, 10, -4 }, { -19174, 10, -4 }, { -27236, 10, -4 }, { -5037, 10, -4 }, { 967, 10, -4 }, { 1869, 10, -4 }, { 14093, 10, -4 }, { 14996, 10, -4 }, { 20466, 10, -4 }, { 22339, 10, -4 }, { 21108, 10, -4 }, { 10664, 10, -4 }, { 33196, 10, -4 }, { 25152, 10, -4 }, { 3543, 10, -3 }, { 26693, 10, -4 }, { 13432, 10, -4 }, { -20002, 10, -4 }, { -26516, 10, -4 }, { -4425, 10, -3 }, { -47893, 10, -4 }, { -44393, 10, -4 }, { -414, 10, -2 }, { -56313, 10, -4 }, { -59727, 10, -4 }, { -20983, 10, -4 }, { -20433, 10, -4 }, { -34739, 10, -4 }, { -17554, 10, -4 }, { -4948, 10, -4 }, { -3298, 10, -4 }, { -3803, 10, -3 }, { 15522, 10, -4 }, { 7685, 10, -4 }, { 1743, 10, -4 }, { 309, 10, -2 }, { 37001, 10, -4 }, { 41443, 10, -4 }, { 28276, 10, -4 }, { 16988, 10, -4 }, { 33663, 10, -4 }, { 39901, 10, -4 }, { 33275, 10, -4 }, { 43059, 10, -4 }, { 18285, 10, -4 }, { 30149, 10, -4 }, { 34925, 10, -4 }, { 18904, 10, -4 }, { 4428, 10, -4 }, { 10622, 10, -4 }, { 33349, 10, -4 } }, y { { 25, 10, -1 }, { -1549, 10, -4 }, { 1121, 10, -4 }, { -11637, 10, -4 }, { 126, 10, -4 }, { -13136, 10, -4 }, { -5572, 10, -4 }, { 1199, 10, -4 }, { 13712, 10, -4 }, { 467, 10, -4 }, { -11928, 10, -4 }, { 12195, 10, -4 }, { -12606, 10, -4 }, { 11517, 10, -4 }, { -25974, 10, -4 }, { 24178, 10, -4 }, { -885, 10, -4 }, { -37492, 10, -4 }, { -2748, 10, -3 }, { -2913, 10, -3 }, { 26419, 10, -4 }, { 24794, 10, -4 }, { 36659, 10, -4 }, { -1131, 10, -3 }, { -20435, 10, -4 }, { -6958, 10, -4 }, { 9561, 10, -4 }, { -23677, 10, -4 }, { -8757, 10, -4 }, { 2499, 10, -4 }, { -12105, 10, -4 }, { -7325, 10, -4 }, { 10005, 10, -4 }, { 14514, 10, -4 }, { 14021, 10, -4 }, { -20635, 10, -4 }, { 21502, 10, -4 }, { 26668, 10, -4 }, { -47246, 10, -4 }, { -37089, 10, -4 }, { -37638, 10, -4 }, { -25199, 10, -4 }, { -3776, 10, -3 }, { -2099, 10, -3 }, { -39594, 10, -4 }, { -27392, 10, -4 }, { -23057, 10, -4 }, { 36187, 10, -4 }, { 26031, 10, -4 }, { 18854, 10, -4 }, { 22405, 10, -4 }, { 3487, 10, -3 }, { 18035, 10, -4 }, { 45876, 10, -4 }, { 36845, 10, -4 }, { 37451, 10, -4 }, { -2655, 10, -4 } }, z { { 1893, 10, -4 }, { -5316, 10, -4 }, { 2096, 10, -4 }, { -6356, 10, -4 }, { 7229, 10, -4 }, { -13189, 10, -4 }, { -447, 10, -3 }, { 13608, 10, -4 }, { -649, 10, -3 }, { 8562, 10, -4 }, { 6751, 10, -4 }, { 5779, 10, -4 }, { 2081, 10, -4 }, { 1107, 10, -4 }, { 165, 10, -4 }, { -1863, 10, -4 }, { -742, 10, -4 }, { 3976, 10, -4 }, { 9048, 10, -4 }, { -14419, 10, -4 }, { 6395, 10, -4 }, { -16825, 10, -4 }, { 978, 10, -4 }, { -13742, 10, -4 }, { 1, 10, -3 }, { 156, 10, -2 }, { 10811, 10, -4 }, { -14307, 10, -4 }, { -23233, 10, -4 }, { -10253, 10, -4 }, { -96, 10, -3 }, { 20306, 10, -4 }, { 20042, 10, -4 }, { -14438, 10, -4 }, { -11547, 10, -4 }, { 927, 10, -3 }, { 7698, 10, -4 }, { 3266, 10, -4 }, { 2642, 10, -4 }, { 14523, 10, -4 }, { -24, 10, -2 }, { 19525, 10, -4 }, { 8692, 10, -4 }, { 5983, 10, -4 }, { -15401, 10, -4 }, { -21524, 10, -4 }, { -1759, 10, -3 }, { 4209, 10, -4 }, { 17138, 10, -4 }, { 4339, 10, -4 }, { -23443, 10, -4 }, { -19448, 10, -4 }, { -1926, 10, -3 }, { -1397, 10, -4 }, { -5282, 10, -4 }, { 11549, 10, -4 }, { -14963, 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 "00F55BF500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1015684, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { 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 17044539884516118776", "10693767 8 18202289087156591518", "11069576 57 17915998270774939471", "11370993 70 18194114355057044813", "116883 192 17691125937923680462", "121448 382 17840304750343609266", "12160290 23 17259364674132403442", "12553582 1 18050300162669110930", "12730499 353 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-2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 963544, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2666, 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, 9, 5, 7, 3, 6, 8, 4, 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 { "16", "1 -0.68", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.14", "15 0.14", "16 0.14", "17 0.08", "2 -0.53", "36 0.15", "37 0.15", "38 0.4", "57 0.45", "8 0.14", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 donor", "4 15 18 19 20 hydrophobe", "4 16 21 22 23 hydrophobe", "5 3 4 5 6 7 rings", "6 10 11 12 13 14 17 rings" } } }, count { heavy-atom 23, 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 2 } } }