PC-Compounds ::= { { id { id cid 5307346 }, 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 }, element { o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 25, 23, 26, 21, 41, 21, 7, 9, 11, 11, 12, 13, 9, 10, 12, 16, 15, 27, 28, 14, 18, 14, 17, 29, 21, 30, 31, 32, 33, 34, 19, 20, 35, 36, 37, 23, 38, 22, 39, 24, 24, 40, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -48702, 10, -4 }, { -59095, 10, -4 }, { 72822, 10, -4 }, { 7234, 10, -3 }, { 8119, 10, -4 }, { 17233, 10, -4 }, { -3975, 10, -4 }, { 31761, 10, -4 }, { 20788, 10, -4 }, { 46021, 10, -4 }, { 6596, 10, -4 }, { 28961, 10, -4 }, { -12825, 10, -4 }, { -6872, 10, -4 }, { 52516, 10, -4 }, { 20964, 10, -4 }, { -26873, 10, -4 }, { 40709, 10, -4 }, { -36274, 10, -4 }, { -31014, 10, -4 }, { 66745, 10, -4 }, { -44627, 10, -4 }, { -49887, 10, -4 }, { -54064, 10, -4 }, { -38525, 10, -4 }, { -72841, 10, -4 }, { 46553, 10, -4 }, { 51916, 10, -4 }, { -11478, 10, -4 }, { 46941, 10, -4 }, { 52655, 10, -4 }, { 15956, 10, -4 }, { 15775, 10, -4 }, { 31046, 10, -4 }, { 4806, 10, -3 }, { 45334, 10, -4 }, { 37294, 10, -4 }, { -3327, 10, -3 }, { -23388, 10, -4 }, { -64489, 10, -4 }, { 82092, 10, -4 }, { -43559, 10, -4 }, { -3228, 10, -3 }, { -32615, 10, -4 }, { -7564, 10, -3 }, { -78751, 10, -4 }, { -75348, 10, -4 } }, y { { 27913, 10, -4 }, { -18374, 10, -4 }, { 1605, 10, -3 }, { 8535, 10, -4 }, { -1792, 10, -4 }, { -22563, 10, -4 }, { 4374, 10, -4 }, { -4269, 10, -4 }, { 3315, 10, -4 }, { -466, 10, -4 }, { -14472, 10, -4 }, { -17933, 10, -4 }, { -4415, 10, -4 }, { -16276, 10, -4 }, { 618, 10, -3 }, { 1714, 10, -3 }, { -1273, 10, -4 }, { -27142, 10, -4 }, { -1147, 10, -3 }, { 11952, 10, -4 }, { 10337, 10, -4 }, { 14997, 10, -4 }, { -8428, 10, -4 }, { 4806, 10, -4 }, { 37832, 10, -4 }, { -14558, 10, -4 }, { 6294, 10, -4 }, { -911, 10, -3 }, { -25077, 10, -4 }, { 15204, 10, -4 }, { -577, 10, -4 }, { 24249, 10, -4 }, { 17176, 10, -4 }, { 21003, 10, -4 }, { -22396, 10, -4 }, { -2999, 10, -3 }, { -36296, 10, -4 }, { -2185, 10, -3 }, { 1959, 10, -3 }, { 7808, 10, -4 }, { 18578, 10, -4 }, { 47509, 10, -4 }, { 38373, 10, -4 }, { 36405, 10, -4 }, { -10104, 10, -4 }, { -23708, 10, -4 }, { -8083, 10, -4 } }, z { { 33, 10, -2 }, { -2037, 10, -4 }, { 13021, 10, -4 }, { -841, 10, -3 }, { -3014, 10, -4 }, { 4804, 10, -4 }, { -438, 10, -3 }, { -4259, 10, -4 }, { -6437, 10, -4 }, { -685, 10, -3 }, { 2517, 10, -4 }, { 1646, 10, -4 }, { 274, 10, -4 }, { 4685, 10, -4 }, { 5191, 10, -4 }, { -12416, 10, -4 }, { 396, 10, -4 }, { 42, 10, -2 }, { -898, 10, -4 }, { 1813, 10, -4 }, { 2332, 10, -4 }, { 1932, 10, -4 }, { -778, 10, -4 }, { 637, 10, -4 }, { 4564, 10, -4 }, { -1833, 10, -4 }, { -15476, 10, -4 }, { -10095, 10, -4 }, { 8952, 10, -4 }, { 7963, 10, -4 }, { 13801, 10, -4 }, { -575, 10, -3 }, { -22063, 10, -4 }, { -14084, 10, -4 }, { 10721, 10, -4 }, { -5289, 10, -4 }, { 9146, 10, -4 }, { -2117, 10, -4 }, { 2913, 10, -4 }, { 802, 10, -4 }, { 11045, 10, -4 }, { 5523, 10, -4 }, { -4418, 10, -4 }, { 13676, 10, -4 }, { 7774, 10, -4 }, { -2951, 10, -4 }, { -10304, 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 "0050FBD200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806267, 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 { 50934, 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 { "10087517 78 18409446977375830533", "10595046 47 18410292480490206403", "10906281 52 17822308889804403492", "11315181 36 17749394810235860321", "12107183 9 17687744935568695635", "12236239 1 18341613689620640302", "12596602 18 18272089366309886010", "13073987 5 18409167679899689291", "14118638 360 18410855443217642807", "14251764 18 18040715887560834030", "14466204 15 18334857199669718200", "14739800 52 18341880871573743208", "14849402 71 18265055906634784660", "15196674 1 18336829688874330175", "15289351 153 18341884166330604152", "15419008 47 17846495958855481401", "16087824 20 18339644427365970801", "17844677 252 18339651031716994387", "18603816 31 13335008477737145833", "18608769 82 18269553995723616947", "20511986 3 18261100825816934005", "21033648 144 18263636274061853085", "21033648 29 16588585288899731423", "21065198 48 18336546023749161179", "21130935 74 18335981982842898850", "21267235 1 18336555949814474463", "21315763 28 18411981364957712734", "22224240 67 18261669372534858690", "23035841 295 10087646996032674724", "23559900 14 18410284840312813281", "24771293 8 18335423482802533348", "2838139 119 18130497622435453652", "2916195 48 18343580759331217128", "335352 9 18260834834872676134", "34797466 226 17489313009771023646", "350125 39 18411136927279913369", "4073 2 18114189630811007306", "4214541 1 18337111147346086615", "4325135 7 18411418445006090543", "5104073 3 18188213091483002331", "513532 50 18270975557432749734", "5758199 1 18408888460049737042", "636775 72 18342172324113741592", "67856867 119 18335140959505415325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49665, 10, -2 }, { 1848, 10, -2 }, { 295, 10, -2 }, { 84, 10, -2 }, { 7, 10, 0 }, { 142, 10, -2 }, { -3, 10, -2 }, { 421, 10, -2 }, { 127, 10, -2 }, { -218, 10, -2 }, { 57, 10, -2 }, { 82, 10, -2 }, { 22, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1068088, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2734, 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 { 3, 18, 19, 16, 5, 25, 7, 14, 22, 10, 27, 24, 13, 23, 17, 28, 4, 11, 29, 21, 15, 6, 9, 26, 20, 1, 12, 8, 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 { "31", "1 -0.36", "10 0.14", "11 -0.03", "12 0.37", "13 0.23", "14 -0.15", "15 0.06", "16 0.14", "17 0.05", "18 0.06", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.66", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "29 0.15", "3 -0.65", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.5", "5 0.6", "6 -0.58", "7 -0.71", "8 -0.12", "9 -0.17" } }, { 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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 21 anion", "5 5 7 11 13 14 rings", "6 17 19 20 22 23 24 rings", "6 5 6 8 9 11 12 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 1 } } }