PC-Compounds ::= { { id { id cid 70694711 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 20, 26, 8, 10, 17, 7, 12, 27, 8, 13, 24, 46, 47, 7, 8, 11, 9, 10, 15, 16, 13, 19, 14, 28, 29, 21, 18, 30, 31, 20, 32, 22, 33, 34, 35, 36, 24, 37, 38, 23, 39, 22, 25, 40, 41, 25, 42, 43, 44, 45, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, 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, 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 }, conformers { { x { { 42001, 10, -4 }, { -14001, 10, -4 }, { 613, 10, -3 }, { -34188, 10, -4 }, { 50713, 10, -4 }, { -14246, 10, -4 }, { -817, 10, -4 }, { -2109, 10, -3 }, { 6941, 10, -4 }, { 169, 10, -4 }, { -25008, 10, -4 }, { 9959, 10, -4 }, { -36687, 10, -4 }, { 1766, 10, -3 }, { 21064, 10, -4 }, { 7892, 10, -4 }, { -20764, 10, -4 }, { 30522, 10, -4 }, { -25689, 10, -4 }, { 28394, 10, -4 }, { -49234, 10, -4 }, { 21819, 10, -4 }, { -38313, 10, -4 }, { 38645, 10, -4 }, { -49994, 10, -4 }, { 48121, 10, -4 }, { 2942, 10, -4 }, { 106, 10, -3 }, { 16163, 10, -4 }, { 11269, 10, -4 }, { 20158, 10, -4 }, { 26013, 10, -4 }, { 3217, 10, -4 }, { -18097, 10, -4 }, { -18288, 10, -4 }, { -31662, 10, -4 }, { 28052, 10, -4 }, { 3672, 10, -3 }, { -16779, 10, -4 }, { -58268, 10, -4 }, { 27422, 10, -4 }, { -39094, 10, -4 }, { 41443, 10, -4 }, { 32519, 10, -4 }, { -59699, 10, -4 }, { 56122, 10, -4 }, { 56626, 10, -4 }, { 45636, 10, -4 }, { 4583, 10, -3 }, { 58956, 10, -4 } }, y { { 23784, 10, -4 }, { 25236, 10, -4 }, { -12463, 10, -4 }, { 11875, 10, -4 }, { -39267, 10, -4 }, { 38, 10, -4 }, { -66, 10, -3 }, { 13389, 10, -4 }, { 1227, 10, -3 }, { 2484, 10, -3 }, { -9788, 10, -4 }, { -19284, 10, -4 }, { -2013, 10, -4 }, { -32085, 10, -4 }, { 12305, 10, -4 }, { 36674, 10, -4 }, { 38185, 10, -4 }, { -29388, 10, -4 }, { -23607, 10, -4 }, { 24178, 10, -4 }, { -7924, 10, -4 }, { 36353, 10, -4 }, { -29623, 10, -4 }, { -42068, 10, -4 }, { -21854, 10, -4 }, { 10895, 10, -4 }, { -18821, 10, -4 }, { -21861, 10, -4 }, { -12762, 10, -4 }, { -38927, 10, -4 }, { -37137, 10, -4 }, { 2657, 10, -4 }, { 46487, 10, -4 }, { 44002, 10, -4 }, { 4389, 10, -3 }, { 3709, 10, -3 }, { -24653, 10, -4 }, { -2224, 10, -3 }, { -29778, 10, -4 }, { -1919, 10, -4 }, { 4566, 10, -3 }, { -40464, 10, -4 }, { -46779, 10, -4 }, { -49254, 10, -4 }, { -26737, 10, -4 }, { -4784, 10, -3 }, { -32763, 10, -4 }, { 5225, 10, -4 }, { 5354, 10, -4 }, { 12475, 10, -4 } }, z { { 167, 10, -4 }, { -392, 10, -4 }, { -313, 10, -4 }, { -741, 10, -4 }, { -9748, 10, -4 }, { -555, 10, -4 }, { -374, 10, -4 }, { -563, 10, -4 }, { -229, 10, -4 }, { -23, 10, -3 }, { -744, 10, -4 }, { 11742, 10, -4 }, { -85, 10, -3 }, { 8569, 10, -4 }, { -102, 10, -4 }, { -77, 10, -4 }, { -383, 10, -4 }, { 652, 10, -4 }, { -831, 10, -4 }, { 42, 10, -4 }, { -1033, 10, -4 }, { 61, 10, -4 }, { -1021, 10, -4 }, { -2064, 10, -4 }, { -1121, 10, -4 }, { 139, 10, -4 }, { -7605, 10, -4 }, { 17605, 10, -4 }, { 18004, 10, -4 }, { 285, 10, -3 }, { 17974, 10, -4 }, { -198, 10, -4 }, { -66, 10, -4 }, { -9276, 10, -4 }, { 8638, 10, -4 }, { -505, 10, -4 }, { -8932, 10, -4 }, { 6217, 10, -4 }, { -767, 10, -4 }, { -111, 10, -3 }, { 175, 10, -4 }, { -1094, 10, -4 }, { 7424, 10, -4 }, { -7616, 10, -4 }, { -1268, 10, -4 }, { -108, 10, -2 }, { -459, 10, -3 }, { 9177, 10, -4 }, { -9029, 10, -4 }, { 266, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436B73700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 98879, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50964, 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 { "10411042 1 18338797810852543983", "10693767 8 17768798020596445279", "10967382 1 18193273216177976825", "1100329 8 17978229352995577609", "11578080 2 17169526563596788943", "12107183 9 18198636428193116537", "12293681 25 17969242172646818059", "12839892 36 18194662968610066720", "13140716 1 18195811988595564361", "138480 1 18410290298325040618", "14251757 5 17833555596075697830", "14790565 3 17976262657870451541", "15196674 1 18050285074902634989", "15876981 60 17975990769461161126", "17492 89 18411135814140085346", "19319366 153 17243561282196491024", "19591789 44 18049156966960134913", "19930381 70 18337388352698115138", "20028762 73 17838333343244175606", "20101258 96 18194132814837403163", "20600515 1 17625825963830304876", "20642791 35 18191585259269964594", "20775438 99 17687975978770502349", "20905425 154 18413392016347685020", "21267235 1 18121787389824716245", "21421861 104 18261108556737241257", "23559900 14 18339912715173201347", "255183 451 18343021090754578463", "283562 15 18339646753523977177", "335352 9 18266457801534992933", "4280585 95 18120927318360886906", "5104073 3 18052259797838804113", "57307002 85 17025445675309529403", "57527585 103 17531833323050020299", "59755656 215 18337391646595198614", "6138700 20 18337391647307283184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50927, 10, -2 }, { 924, 10, -2 }, { 638, 10, -2 }, { 72, 10, -2 }, { 125, 10, -2 }, { 186, 10, -2 }, { 6, 10, -2 }, { 655, 10, -2 }, { -119, 10, -2 }, { -658, 10, -2 }, { -32, 10, -2 }, { -24, 10, -2 }, { 35, 10, -2 }, { 44, 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 { 110748, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 15, 14, 9, 8, 2, 11, 10, 18, 7, 19, 20, 1, 5, 6, 12, 16, 3, 13, 21, 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 { "34", "1 -0.36", "10 0.1", "11 0.03", "12 0.37", "13 0.18", "15 -0.15", "16 -0.15", "17 0.37", "19 -0.15", "2 -0.52", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.27", "25 -0.15", "26 0.28", "27 0.4", "3 -0.87", "32 0.15", "33 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "46 0.36", "47 0.36", "5 -0.99", "6 -0.01", "7 0.07", "8 0.49", "9 0.03" } }, { 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 3 cation", "1 3 donor", "1 5 cation", "1 5 donor", "3 2 4 8 cation", "5 4 6 8 11 13 rings", "6 11 13 19 21 23 25 rings", "6 2 6 7 8 9 10 rings", "6 9 10 15 16 20 22 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 2 } } }