PC-Compounds ::= { { id { id cid 4471128 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 15, 17, 16, 18, 16, 19, 15, 17, 35, 17, 19, 36, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 14, 13, 33, 34, 15, 16, 37, 38, 39, 20, 21, 23, 22, 40, 24, 26, 25, 41, 25, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 26817, 10, -4 }, { -287, 10, -4 }, { 9414, 10, -4 }, { 26564, 10, -4 }, { -1921, 10, -3 }, { 4373, 10, -4 }, { -18182, 10, -4 }, { 64947, 10, -4 }, { 51667, 10, -4 }, { 65954, 10, -4 }, { 40029, 10, -4 }, { 54773, 10, -4 }, { 41622, 10, -4 }, { 26249, 10, -4 }, { 17996, 10, -4 }, { 21144, 10, -4 }, { -442, 10, -3 }, { 3332, 10, -4 }, { -24706, 10, -4 }, { -39537, 10, -4 }, { -46777, 10, -4 }, { -6071, 10, -3 }, { -4562, 10, -3 }, { -67097, 10, -4 }, { -59552, 10, -4 }, { -68783, 10, -4 }, { 73303, 10, -4 }, { 6581, 10, -3 }, { 50416, 10, -4 }, { 5206, 10, -3 }, { 75699, 10, -4 }, { 65365, 10, -4 }, { 54389, 10, -4 }, { 57065, 10, -4 }, { -302, 10, -4 }, { -23965, 10, -4 }, { 1005, 10, -3 }, { 794, 10, -4 }, { -5857, 10, -4 }, { -41837, 10, -4 }, { -40165, 10, -4 }, { -77944, 10, -4 }, { -64531, 10, -4 }, { -78534, 10, -4 }, { -70392, 10, -4 }, { -63728, 10, -4 } }, y { { 19671, 10, -4 }, { 30048, 10, -4 }, { -19663, 10, -4 }, { -29551, 10, -4 }, { -7191, 10, -4 }, { 6242, 10, -4 }, { 13293, 10, -4 }, { -448, 10, -3 }, { -11809, 10, -4 }, { 8371, 10, -4 }, { -2388, 10, -4 }, { 18327, 10, -4 }, { 11275, 10, -4 }, { -5926, 10, -4 }, { 5104, 10, -4 }, { -19336, 10, -4 }, { 16004, 10, -4 }, { -32457, 10, -4 }, { 2397, 10, -4 }, { 3105, 10, -4 }, { -8639, 10, -4 }, { -7969, 10, -4 }, { 1549, 10, -3 }, { 4429, 10, -4 }, { 16159, 10, -4 }, { -20509, 10, -4 }, { -11159, 10, -4 }, { -1918, 10, -4 }, { -19564, 10, -4 }, { -16807, 10, -4 }, { 13123, 10, -4 }, { 5771, 10, -4 }, { 26182, 10, -4 }, { 2313, 10, -3 }, { -2574, 10, -4 }, { 2033, 10, -3 }, { -38936, 10, -4 }, { -37017, 10, -4 }, { -30965, 10, -4 }, { -18317, 10, -4 }, { 24864, 10, -4 }, { 5087, 10, -4 }, { 25813, 10, -4 }, { -19058, 10, -4 }, { -23709, 10, -4 }, { -28564, 10, -4 } }, z { { 2357, 10, -4 }, { -1381, 10, -3 }, { -843, 10, -3 }, { 3317, 10, -4 }, { 7158, 10, -4 }, { -146, 10, -4 }, { -4179, 10, -4 }, { -1151, 10, -4 }, { 1319, 10, -4 }, { 7197, 10, -4 }, { 1239, 10, -4 }, { 3715, 10, -4 }, { 2569, 10, -4 }, { 109, 10, -4 }, { 563, 10, -4 }, { -1305, 10, -4 }, { -5601, 10, -4 }, { -10504, 10, -4 }, { 1818, 10, -4 }, { 1855, 10, -4 }, { 2106, 10, -4 }, { 2143, 10, -4 }, { 1637, 10, -4 }, { 1927, 10, -4 }, { 1673, 10, -4 }, { 2422, 10, -4 }, { 1227, 10, -4 }, { -11789, 10, -4 }, { -632, 10, -3 }, { 11077, 10, -4 }, { 5604, 10, -4 }, { 17845, 10, -4 }, { 11347, 10, -4 }, { -5879, 10, -4 }, { 1821, 10, -4 }, { -867, 10, -3 }, { -16209, 10, -4 }, { -891, 10, -4 }, { -16233, 10, -4 }, { 2239, 10, -4 }, { 1863, 10, -4 }, { 1996, 10, -4 }, { 1607, 10, -4 }, { -235, 10, -3 }, { 12764, 10, -4 }, { -3012, 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 "0044395800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773068, 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 { 40686, 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 { "10 15 18336256943055536240", "10411042 1 17836649618198163702", "10835480 77 18338793408806224557", "10906281 52 18042144135685272205", "11315181 36 18413109472831641393", "11421498 54 16773523166003142786", "11719270 70 18342735200419176434", "11963148 33 18260822696452046634", "12166972 35 18338238262402471129", "12236239 1 17846778507578666213", "12516196 113 18408604768632881913", "12596602 18 17846785104759190217", "12838862 33 18340749503588008464", "13402501 40 18407760330648568904", "1454969 45 18335704970236442708", "14790565 3 18411983606894224780", "15183329 4 18335136471480680545", "15927050 60 17692815200259989524", "1813 80 17313111821918450853", "18681886 176 18341608260787064952", "21130935 74 18413107238625740842", "21197605 99 18340209707993775103", "21267235 1 18408610266006047185", "21521721 280 18273214235804613320", "21623969 137 18413109454717692655", "22224240 67 18342170098834495272", "23522609 53 17971785235884504676", "23559900 14 18339073900108960529", "239999 70 18202290164997839806", "3004659 81 17748828522687174908", "335352 9 18413392043188166086", "3383291 50 17749678506043597371", "350125 39 18411698773358590060", "4073 2 18259991491725819483", "4093350 32 17060340700305258982", "4340502 62 18131069342252852284", "4461854 278 18199482124334640079", "5104073 3 18337962182209879803", "5486654 2 18343024419474986420", "58260988 647 16485873324123525742", "59755656 215 18335987480484874614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5152, 10, -1 }, { 1815, 10, -2 }, { 306, 10, -2 }, { 84, 10, -2 }, { 1178, 10, -2 }, { 104, 10, -2 }, { -17, 10, -2 }, { 6, 10, -1 }, { 4, 10, 0 }, { -43, 10, -2 }, { -92, 10, -2 }, { -14, 10, -2 }, { -12, 10, -2 }, { 53, 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 { 1077228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2933, 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, 64, 27, 70, 73, 47, 40, 74, 52, 68, 67, 28, 9, 42, 65, 16, 60, 54, 7, 45, 49, 56, 15, 38, 72, 48, 75, 10, 29, 50, 58, 71, 43, 37, 55, 8, 13, 69, 11, 46, 41, 44, 30, 18, 61, 39, 51, 2, 53, 62, 14, 5, 66, 12, 34, 36, 20, 22, 17, 63, 19, 32, 6, 59, 3, 26, 25, 35, 23, 33, 4, 31, 57, 21, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.81", "17 0.5", "18 0.28", "19 0.54", "2 -0.38", "20 0.09", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "3 -0.43", "35 0.37", "36 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.49", "7 -0.49", "9 0.18" } }, { 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 { 78, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 11 13 14 15 rings", "6 20 21 22 23 24 25 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 11 } } }