PC-Compounds ::= { { id { id cid 71257 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 19, 13, 22, 14, 23, 5, 9, 12, 7, 8, 10, 9, 11, 12, 24, 25, 15, 13, 26, 14, 27, 16, 14, 17, 18, 28, 29, 30, 19, 31, 20, 32, 21, 21, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -35454, 10, -4 }, { 38235, 10, -4 }, { 18958, 10, -4 }, { -10179, 10, -4 }, { 991, 10, -4 }, { 134, 10, -2 }, { 3599, 10, -4 }, { 11484, 10, -4 }, { -9107, 10, -4 }, { 25054, 10, -4 }, { 5473, 10, -4 }, { 10558, 10, -4 }, { 2689, 10, -3 }, { 1715, 10, -3 }, { -21911, 10, -4 }, { 22091, 10, -4 }, { -22554, 10, -4 }, { -33024, 10, -4 }, { -34518, 10, -4 }, { -44989, 10, -4 }, { -45737, 10, -4 }, { 49368, 10, -4 }, { 14223, 10, -4 }, { 2399, 10, -4 }, { 19882, 10, -4 }, { 32767, 10, -4 }, { -2005, 10, -4 }, { 19919, 10, -4 }, { 31057, 10, -4 }, { 23873, 10, -4 }, { -14048, 10, -4 }, { -3265, 10, -3 }, { -53718, 10, -4 }, { -55125, 10, -4 }, { 46833, 10, -4 }, { 57598, 10, -4 }, { 52611, 10, -4 }, { 19331, 10, -4 }, { 16382, 10, -4 }, { 3403, 10, -4 } }, y { { 28479, 10, -4 }, { 17766, 10, -4 }, { 27328, 10, -4 }, { -24508, 10, -4 }, { -32568, 10, -4 }, { -9058, 10, -4 }, { -4043, 10, -4 }, { -2261, 10, -3 }, { -1163, 10, -3 }, { -1635, 10, -4 }, { 8175, 10, -4 }, { -32469, 10, -4 }, { 10597, 10, -4 }, { 1546, 10, -3 }, { -4001, 10, -4 }, { -4198, 10, -3 }, { 7323, 10, -4 }, { -8339, 10, -4 }, { 14432, 10, -4 }, { -123, 10, -3 }, { 10156, 10, -4 }, { 15293, 10, -4 }, { 39061, 10, -4 }, { -22928, 10, -4 }, { -25259, 10, -4 }, { -5409, 10, -4 }, { 12048, 10, -4 }, { -49108, 10, -4 }, { -36288, 10, -4 }, { -47479, 10, -4 }, { 10638, 10, -4 }, { -1712, 10, -3 }, { -4545, 10, -4 }, { 15599, 10, -4 }, { 17614, 10, -4 }, { 21779, 10, -4 }, { 4872, 10, -4 }, { 40435, 10, -4 }, { 47674, 10, -4 }, { 38481, 10, -4 } }, z { { -16805, 10, -4 }, { -5332, 10, -4 }, { 12215, 10, -4 }, { 4611, 10, -4 }, { 6719, 10, -4 }, { -7252, 10, -4 }, { 1451, 10, -4 }, { -13433, 10, -4 }, { 3015, 10, -4 }, { -9423, 10, -4 }, { 7995, 10, -4 }, { -2043, 10, -4 }, { -2958, 10, -4 }, { 5766, 10, -4 }, { 2032, 10, -4 }, { -103, 10, -4 }, { -5983, 10, -4 }, { 9144, 10, -4 }, { -6904, 10, -4 }, { 8224, 10, -4 }, { 199, 10, -4 }, { 3229, 10, -4 }, { 5636, 10, -4 }, { -19542, 10, -4 }, { -19945, 10, -4 }, { -16094, 10, -4 }, { 14869, 10, -4 }, { 7899, 10, -4 }, { 2496, 10, -4 }, { -9383, 10, -4 }, { -11877, 10, -4 }, { 15528, 10, -4 }, { 13772, 10, -4 }, { -418, 10, -4 }, { 13621, 10, -4 }, { 107, 10, -4 }, { 2388, 10, -4 }, { -3946, 10, -4 }, { 12016, 10, -4 }, { 4077, 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 "0001165900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096078, 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 { 36995, 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 18338530723847093193", "10411042 1 17835247739944210851", "10871710 139 16389875362501541213", "1100329 8 18411139109050330234", "12035758 1 18341332313881936632", "12403260 363 18125993017068155342", "12553582 1 17548713880374510619", "12730499 353 18411146831458706347", "12769317 202 18412819166711190285", "13004483 165 17256229459180581603", "13134695 92 17982716490076216583", "13140716 1 18197221566522358409", "13402501 40 18408888451418000581", "13464514 151 18340492170564238476", "140371 6 17690845562279853659", "14466204 15 18411410718238761792", "14508225 48 17476357202046953206", "18219364 16 18269009728714039369", "19049666 15 18190746332488587597", "21041028 32 17908427952754584435", "21524375 3 18270402831210550407", "23419403 2 17190055403802442962", "23536364 44 17908728140982874068", "23559900 14 18048875195552020739", "238 59 18196909181056402309", "25 1 18272094910880575765", "2748010 2 17978525448183375535", "3187 122 16395750035811300753", "3298306 158 18411420605205646990", "350125 39 18052546756997705435", "3524813 1 18410009979079816825", "474 4 18272656791719651441", "5104073 3 18188784829841344587", "5265222 85 18118138072573158436", "5385378 56 18340494373998558362", "621550 34 18337114566129537273", "6442390 28 18195253440956812347", "7364860 26 18338798892767272403", "7471813 234 17839723882071550271", "7808743 9 17973735967185767140", "81228 2 17332230408773959747", "84936 182 18340770334284772353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4535, 10, -1 }, { 763, 10, -2 }, { 471, 10, -2 }, { 115, 10, -2 }, { 459, 10, -2 }, { 131, 10, -2 }, { -23, 10, -2 }, { -438, 10, -2 }, { -45, 10, -2 }, { -407, 10, -2 }, { 29, 10, -2 }, { 43, 10, -2 }, { -33, 10, -2 }, { 182, 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 { 974343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2525, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 16, 2, 4, 14, 15, 7, 12, 19, 8, 13, 3, 9, 10, 18, 20, 6, 11, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.33", "13 0.08", "14 0.08", "15 0.09", "16 0.06", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.28", "26 0.15", "27 0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.45", "5 -0.45", "6 -0.14", "7 0.09", "8 0.2", "9 0.28" } }, { 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 { 32, 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 acceptor", "1 4 acceptor", "1 5 acceptor", "6 15 17 18 19 20 21 rings", "6 6 7 10 11 13 14 rings", "7 4 5 6 7 8 9 12 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 1 } } }