PC-Compounds ::= { { id { id cid 5063 }, 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, 58, 59, 60, 61, 62 }, element { o, o, o, 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, 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, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 5, 27, 6, 28, 27, 28, 19, 20, 25, 27, 61, 26, 28, 62, 11, 12, 29, 30, 13, 14, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 18, 39, 40, 19, 41, 42, 19, 43, 44, 20, 45, 46, 20, 47, 48, 22, 23, 49, 50, 24, 51, 52, 25, 53, 54, 26, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, double, double, double, 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, 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, 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, 58, 59, 60, 61, 62 }, conformers { { x { { -42448, 10, -4 }, { 42424, 10, -4 }, { -37158, 10, -4 }, { 3701, 10, -3 }, { -45555, 10, -4 }, { 45694, 10, -4 }, { -34989, 10, -4 }, { 34663, 10, -4 }, { -48298, 10, -4 }, { 4889, 10, -3 }, { -46459, 10, -4 }, { -43691, 10, -4 }, { 44088, 10, -4 }, { 47076, 10, -4 }, { -53716, 10, -4 }, { -50884, 10, -4 }, { 51121, 10, -4 }, { 54177, 10, -4 }, { -4964, 10, -3 }, { 4991, 10, -3 }, { -8145, 10, -4 }, { 7093, 10, -4 }, { -14939, 10, -4 }, { 14434, 10, -4 }, { -30158, 10, -4 }, { 2966, 10, -3 }, { -38109, 10, -4 }, { 37946, 10, -4 }, { -58855, 10, -4 }, { -42602, 10, -4 }, { 59467, 10, -4 }, { 43305, 10, -4 }, { -35748, 10, -4 }, { -50145, 10, -4 }, { -45479, 10, -4 }, { -32871, 10, -4 }, { 45862, 10, -4 }, { 33257, 10, -4 }, { 36361, 10, -4 }, { 50902, 10, -4 }, { -64562, 10, -4 }, { -51375, 10, -4 }, { -47036, 10, -4 }, { -6158, 10, -3 }, { 61819, 10, -4 }, { 47138, 10, -4 }, { 51847, 10, -4 }, { 65036, 10, -4 }, { -10941, 10, -4 }, { -11558, 10, -4 }, { 1034, 10, -3 }, { 9987, 10, -4 }, { -11939, 10, -4 }, { -11486, 10, -4 }, { 11147, 10, -4 }, { 11398, 10, -4 }, { -34508, 10, -4 }, { -33795, 10, -4 }, { 33175, 10, -4 }, { 33995, 10, -4 }, { -36176, 10, -4 }, { 35834, 10, -4 } }, y { { -432, 10, -3 }, { -4605, 10, -4 }, { -11548, 10, -4 }, { -11757, 10, -4 }, { 7609, 10, -4 }, { 7279, 10, -4 }, { -25383, 10, -4 }, { -25563, 10, -4 }, { 3764, 10, -3 }, { 37266, 10, -4 }, { 40391, 10, -4 }, { 23525, 10, -4 }, { 23218, 10, -4 }, { 40043, 10, -4 }, { 30086, 10, -4 }, { 12891, 10, -4 }, { 12484, 10, -4 }, { 29637, 10, -4 }, { 1623, 10, -3 }, { 1584, 10, -3 }, { -37088, 10, -4 }, { -37567, 10, -4 }, { -37427, 10, -4 }, { -37327, 10, -4 }, { -37092, 10, -4 }, { -37198, 10, -4 }, { -1352, 10, -3 }, { -13743, 10, -4 }, { 38891, 10, -4 }, { 44985, 10, -4 }, { 38368, 10, -4 }, { 44692, 10, -4 }, { 40237, 10, -4 }, { 50428, 10, -4 }, { 21772, 10, -4 }, { 22723, 10, -4 }, { 21439, 10, -4 }, { 2257, 10, -3 }, { 4004, 10, -3 }, { 50028, 10, -4 }, { 30991, 10, -4 }, { 31585, 10, -4 }, { 311, 10, -3 }, { 12943, 10, -4 }, { 12385, 10, -4 }, { 2758, 10, -4 }, { 31169, 10, -4 }, { 30388, 10, -4 }, { -27968, 10, -4 }, { -45603, 10, -4 }, { -29037, 10, -4 }, { -4663, 10, -3 }, { -46505, 10, -4 }, { -28878, 10, -4 }, { -28512, 10, -4 }, { -46105, 10, -4 }, { -37454, 10, -4 }, { -45803, 10, -4 }, { -45969, 10, -4 }, { -37599, 10, -4 }, { -25802, 10, -4 }, { -25997, 10, -4 } }, z { { 2398, 10, -4 }, { -2381, 10, -4 }, { 23624, 10, -4 }, { -23602, 10, -4 }, { 907, 10, -3 }, { -9056, 10, -4 }, { 5141, 10, -4 }, { -5117, 10, -4 }, { -18838, 10, -4 }, { 1885, 10, -3 }, { -3901, 10, -4 }, { -2253, 10, -3 }, { 22547, 10, -4 }, { 3915, 10, -4 }, { 467, 10, -3 }, { -14309, 10, -4 }, { 14317, 10, -4 }, { -4663, 10, -4 }, { 353, 10, -4 }, { -343, 10, -4 }, { -803, 10, -4 }, { 565, 10, -4 }, { 12931, 10, -4 }, { -12892, 10, -4 }, { 1193, 10, -3 }, { -11901, 10, -4 }, { 11548, 10, -4 }, { -11526, 10, -4 }, { -21537, 10, -4 }, { -24642, 10, -4 }, { 21539, 10, -4 }, { 2466, 10, -3 }, { -1523, 10, -4 }, { -1514, 10, -4 }, { -33199, 10, -4 }, { -20891, 10, -4 }, { 33214, 10, -4 }, { 2092, 10, -3 }, { 1547, 10, -4 }, { 1524, 10, -4 }, { 3413, 10, -4 }, { 15259, 10, -4 }, { -17233, 10, -4 }, { -16741, 10, -4 }, { 16739, 10, -4 }, { 17245, 10, -4 }, { -15249, 10, -4 }, { -3418, 10, -4 }, { -6204, 10, -4 }, { -6811, 10, -4 }, { 6646, 10, -4 }, { 6029, 10, -4 }, { 183, 10, -2 }, { 18877, 10, -4 }, { -18543, 10, -4 }, { -18726, 10, -4 }, { 21978, 10, -4 }, { 6378, 10, -4 }, { -6365, 10, -4 }, { -21955, 10, -4 }, { -4937, 10, -4 }, { 4961, 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 "000013C700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 240883, 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 { 45702, 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 { "10838868 217 18342162355499162074", "11374522 34 18267583696514703081", "11399510 152 17604733100283301939", "12173638 102 15972408355065979720", "133061 13 18338230565371923494", "14040221 275 18120063287590955424", "15320291 9 18410854352032484812", "15721738 15 18200585904552786224", "16067690 210 17613426066998213386", "16708801 149 18338781382127467608", "16992828 155 17622444261226748454", "1768 210 18337099095689284959", "21388113 180 18410572885756140916", "22864921 10 18192439786659483140", "376196 1 18410577249417410211", "437795 171 18338515365081212776", "437795 96 18408885161272487909", "4573279 150 9654457136557776279", "46848820 73 18125692708592508193", "5047190 47 17761205523809047557", "550186 83 16371302004051882110", "6201320 221 7850136384894315577", "9982175 69 18335686274476055093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53283, 10, -2 }, { 1747, 10, -2 }, { 822, 10, -2 }, { 215, 10, -2 }, { 6, 10, -1 }, { 215, 10, -2 }, { 0, 10, 0 }, { -215, 10, -1 }, { -13, 10, -2 }, { -23, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { -44, 10, -2 }, { 734, 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 { 1055883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3119, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 57, 28, 31, 4, 29, 46, 56, 1, 8, 48, 51, 36, 53, 61, 18, 34, 24, 30, 40, 22, 35, 33, 39, 59, 21, 26, 5, 16, 47, 42, 55, 20, 13, 43, 52, 15, 11, 19, 37, 60, 54, 45, 58, 41, 6, 44, 62, 38, 14, 25, 50, 27, 12, 10, 23, 32, 9, 7, 17, 63, 3, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.09", "15 0.06", "16 0.06", "17 0.06", "18 0.06", "19 0.33", "2 -0.09", "20 0.33", "25 0.3", "26 0.3", "27 0.78", "28 0.78", "3 -0.57", "4 -0.57", "5 -0.51", "6 -0.51", "61 0.37", "62 0.37", "7 -0.73", "8 -0.73" } }, { 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 { 15, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "4 21 22 23 24 hydrophobe", "6 10 13 14 17 18 20 rings", "6 9 11 12 15 16 19 rings" } } }, count { heavy-atom 28, 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 3 } } }