PC-Compounds ::= { { id { id cid 32256029 }, 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, o, o, n, n, n, n, n, c, c, 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 }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 18, 8, 8, 28, 10, 11, 15, 18, 22, 23, 24, 26, 53, 21, 24, 28, 12, 33, 34, 13, 35, 36, 14, 37, 38, 14, 39, 40, 41, 42, 16, 17, 18, 19, 20, 43, 21, 44, 21, 45, 24, 46, 47, 25, 48, 49, 50, 51, 52, 27, 29, 28, 30, 31, 54, 32, 55, 32, 56, 57 }, order { double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 { { -8709, 10, -4 }, { -69538, 10, -4 }, { -62085, 10, -4 }, { 35853, 10, -4 }, { -7593, 10, -4 }, { -5953, 10, -4 }, { 24216, 10, -4 }, { -60111, 10, -4 }, { 20709, 10, -4 }, { -2241, 10, -4 }, { -2313, 10, -4 }, { 13023, 10, -4 }, { 1296, 10, -3 }, { 18794, 10, -4 }, { -20644, 10, -4 }, { -23076, 10, -4 }, { -3129, 10, -3 }, { -12065, 10, -4 }, { -36151, 10, -4 }, { -44365, 10, -4 }, { -46796, 10, -4 }, { 487, 10, -3 }, { -1046, 10, -3 }, { 17383, 10, -4 }, { -21313, 10, -4 }, { 35836, 10, -4 }, { 40169, 10, -4 }, { 32105, 10, -4 }, { 43218, 10, -4 }, { 51746, 10, -4 }, { 54788, 10, -4 }, { 59034, 10, -4 }, { -5685, 10, -4 }, { -591, 10, -3 }, { -5993, 10, -4 }, { -5756, 10, -4 }, { 16222, 10, -4 }, { 16896, 10, -4 }, { 16807, 10, -4 }, { 16108, 10, -4 }, { 29701, 10, -4 }, { 16508, 10, -4 }, { -29587, 10, -4 }, { -37818, 10, -4 }, { -5241, 10, -3 }, { 4377, 10, -4 }, { 4695, 10, -4 }, { -14204, 10, -4 }, { -2031, 10, -4 }, { -30084, 10, -4 }, { -17637, 10, -4 }, { -24565, 10, -4 }, { 21087, 10, -4 }, { 40025, 10, -4 }, { 55212, 10, -4 }, { 60496, 10, -4 }, { 6804, 10, -3 } }, y { { -6215, 10, -4 }, { 5043, 10, -4 }, { -12996, 10, -4 }, { -10764, 10, -4 }, { 16998, 10, -4 }, { -17945, 10, -4 }, { -12416, 10, -4 }, { -1946, 10, -4 }, { -18264, 10, -4 }, { 25338, 10, -4 }, { 19613, 10, -4 }, { 24864, 10, -4 }, { 19195, 10, -4 }, { 28365, 10, -4 }, { 12132, 10, -4 }, { -125, 10, -4 }, { 19724, 10, -4 }, { -8368, 10, -4 }, { -4791, 10, -4 }, { 15058, 10, -4 }, { 28, 10, -2 }, { -2605, 10, -3 }, { -2004, 10, -3 }, { -1851, 10, -3 }, { -30579, 10, -4 }, { -5239, 10, -4 }, { -4474, 10, -4 }, { -11397, 10, -4 }, { 1168, 10, -4 }, { 2608, 10, -4 }, { 8249, 10, -4 }, { 8965, 10, -4 }, { 35672, 10, -4 }, { 21904, 10, -4 }, { 1211, 10, -3 }, { 29427, 10, -4 }, { 14824, 10, -4 }, { 31782, 10, -4 }, { 2199, 10, -3 }, { 8944, 10, -4 }, { 27403, 10, -4 }, { 38812, 10, -4 }, { 29326, 10, -4 }, { -14321, 10, -4 }, { 21246, 10, -4 }, { -27434, 10, -4 }, { -35871, 10, -4 }, { -10695, 10, -4 }, { -23108, 10, -4 }, { -28015, 10, -4 }, { -40245, 10, -4 }, { -31888, 10, -4 }, { -12883, 10, -4 }, { 707, 10, -4 }, { 3291, 10, -4 }, { 13222, 10, -4 }, { 14494, 10, -4 } }, z { { -21625, 10, -4 }, { 1855, 10, -4 }, { -8192, 10, -4 }, { 25752, 10, -4 }, { 2889, 10, -4 }, { -1567, 10, -4 }, { -12572, 10, -4 }, { -2586, 10, -4 }, { 10267, 10, -4 }, { -7967, 10, -4 }, { 16328, 10, -4 }, { -8066, 10, -4 }, { 16275, 10, -4 }, { 5597, 10, -4 }, { 1448, 10, -4 }, { -4751, 10, -4 }, { 6307, 10, -4 }, { -9984, 10, -4 }, { -6088, 10, -4 }, { 4969, 10, -4 }, { -1227, 10, -4 }, { -6086, 10, -4 }, { 12319, 10, -4 }, { -2313, 10, -4 }, { 13096, 10, -4 }, { -967, 10, -3 }, { 3637, 10, -4 }, { 14085, 10, -4 }, { -19653, 10, -4 }, { 6965, 10, -4 }, { -16357, 10, -4 }, { -3086, 10, -4 }, { -6653, 10, -4 }, { -17715, 10, -4 }, { 23429, 10, -4 }, { 19816, 10, -4 }, { -10962, 10, -4 }, { -15628, 10, -4 }, { 26142, 10, -4 }, { 14348, 10, -4 }, { 5395, 10, -4 }, { 8026, 10, -4 }, { 1111, 10, -3 }, { -11062, 10, -4 }, { 8862, 10, -4 }, { -16931, 10, -4 }, { -126, 10, -3 }, { 16557, 10, -4 }, { 1857, 10, -3 }, { 7131, 10, -4 }, { 9491, 10, -4 }, { 23465, 10, -4 }, { -22195, 10, -4 }, { -30033, 10, -4 }, { 17235, 10, -4 }, { -24145, 10, -4 }, { -575, 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 "01EC301D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1081487, 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 { 61038, 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 { "10498660 4 18201441312003793964", "10906281 52 18338252491649526395", "11112241 14 16700593801284394584", "12011746 2 18411704287452519861", "12156800 1 12515253415041963336", "12166972 35 18114460051053191278", "12788726 201 18341897338046222360", "13140716 1 18265892634486636578", "13402501 40 18343301483240527296", "13617811 41 18113332042228366109", "14341114 328 18335981974189199171", "14787075 74 18409731725444232947", "14840074 17 18260277343205990124", "14931854 50 18411989039547560028", "14955137 171 17632860819745265589", "15238133 3 18409162182689521810", "15968369 153 17987232429176471729", "1601671 61 18343584010383920772", "16090146 7 16701473376211351319", "17492 54 18260558822387600604", "19319366 153 17603859005797826746", "20691752 17 18042943527856444765", "20715895 44 17248064537335181173", "20905425 154 17693943299273515806", "21033648 29 16630235927098912683", "23559900 14 18338234985489668769", "350125 39 18341332215509268213", "3680242 22 18335985259828319554", "392239 28 18336274513560944467", "4340502 62 16298391253199102483", "484989 97 18193565695077625935", "59755656 215 18342735192245947413" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61016, 10, -2 }, { 1234, 10, -2 }, { 31, 10, -1 }, { 173, 10, -2 }, { 678, 10, -2 }, { 4, 10, -2 }, { -22, 10, -2 }, { 88, 10, -2 }, { 223, 10, -2 }, { 39, 10, -2 }, { -8, 10, -1 }, { -164, 10, -2 }, { -24, 10, -2 }, { -63, 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 { 13193, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 28, 124, 59, 63, 44, 69, 122, 18, 60, 45, 81, 90, 82, 109, 117, 58, 130, 46, 66, 83, 127, 114, 74, 104, 15, 73, 5, 93, 98, 103, 75, 22, 48, 87, 52, 108, 61, 91, 121, 110, 47, 32, 102, 14, 99, 112, 2, 77, 16, 76, 51, 100, 89, 92, 23, 113, 111, 56, 54, 123, 120, 27, 106, 53, 33, 34, 97, 94, 31, 129, 39, 67, 26, 11, 105, 131, 95, 30, 17, 126, 96, 36, 101, 78, 40, 55, 8, 41, 72, 62, 43, 64, 9, 86, 115, 37, 10, 118, 19, 21, 79, 80, 65, 57, 50, 49, 7, 42, 125, 29, 35, 25, 128, 13, 38, 68, 20, 6, 88, 12, 71, 84, 24, 85, 107, 4, 3, 119, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.37", "11 0.37", "15 0.1", "16 0.09", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.52", "20 -0.15", "21 0.13", "22 0.36", "23 0.3", "24 0.44", "26 0.1", "27 0.09", "28 0.69", "29 -0.15", "3 -0.52", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "5 -0.84", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "7 -0.55", "8 0.91", "9 -0.66" } }, { 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 { 82, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 9 donor", "6 15 16 17 19 20 21 rings", "6 26 27 29 30 31 32 rings", "6 5 10 11 12 13 14 rings", "6 7 9 24 26 27 28 rings" } } }, count { heavy-atom 32, 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 } } }