PC-Compounds ::= { { id { id cid 2170 }, 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 }, element { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 17, 12, 15, 6, 7, 10, 8, 9, 31, 10, 13, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 11, 12, 14, 16, 15, 19, 17, 32, 20, 18, 33, 18, 34, 21, 35, 22, 36, 22, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, double, single, single, single, 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 }, conformers { { x { { -23797, 10, -4 }, { 17766, 10, -4 }, { -16614, 10, -4 }, { -44262, 10, -4 }, { 5926, 10, -4 }, { -20507, 10, -4 }, { -26379, 10, -4 }, { -34391, 10, -4 }, { -40099, 10, -4 }, { -411, 10, -3 }, { -2767, 10, -4 }, { 7843, 10, -4 }, { 19282, 10, -4 }, { -12551, 10, -4 }, { 25123, 10, -4 }, { 8522, 10, -4 }, { -1175, 10, -3 }, { -1261, 10, -4 }, { 27479, 10, -4 }, { 38761, 10, -4 }, { 41071, 10, -4 }, { 46716, 10, -4 }, { -2043, 10, -3 }, { -13455, 10, -4 }, { -23644, 10, -4 }, { -27002, 10, -4 }, { -34035, 10, -4 }, { -37588, 10, -4 }, { -47487, 10, -4 }, { -40151, 10, -4 }, { -53306, 10, -4 }, { -20639, 10, -4 }, { 16688, 10, -4 }, { -577, 10, -4 }, { 23306, 10, -4 }, { 43181, 10, -4 }, { 47259, 10, -4 }, { 57298, 10, -4 } }, y { { -37674, 10, -4 }, { -733, 10, -3 }, { 12475, 10, -4 }, { 19188, 10, -4 }, { 15934, 10, -4 }, { 25597, 10, -4 }, { 5973, 10, -4 }, { 24847, 10, -4 }, { 5778, 10, -4 }, { 7578, 10, -4 }, { -7258, 10, -4 }, { -13956, 10, -4 }, { 12047, 10, -4 }, { -14684, 10, -4 }, { 1043, 10, -4 }, { -27915, 10, -4 }, { -2862, 10, -3 }, { -3523, 10, -3 }, { 20178, 10, -4 }, { -1731, 10, -4 }, { 17348, 10, -4 }, { 6413, 10, -4 }, { 32856, 10, -4 }, { 29181, 10, -4 }, { -4149, 10, -4 }, { 11777, 10, -4 }, { 18824, 10, -4 }, { 34917, 10, -4 }, { 1893, 10, -4 }, { -97, 10, -3 }, { 18601, 10, -4 }, { -969, 10, -3 }, { -33114, 10, -4 }, { -46076, 10, -4 }, { 28894, 10, -4 }, { -1025, 10, -3 }, { 23756, 10, -4 }, { 4263, 10, -4 } }, z { { 14815, 10, -4 }, { -13592, 10, -4 }, { -3221, 10, -4 }, { -1008, 10, -4 }, { -983, 10, -4 }, { 1899, 10, -4 }, { -11937, 10, -4 }, { 8233, 10, -4 }, { -5216, 10, -4 }, { -1585, 10, -4 }, { -647, 10, -4 }, { -6794, 10, -4 }, { 809, 10, -4 }, { 6088, 10, -4 }, { -5554, 10, -4 }, { -6569, 10, -4 }, { 6498, 10, -4 }, { 13, 10, -3 }, { 8751, 10, -4 }, { -4219, 10, -4 }, { 1031, 10, -3 }, { 3793, 10, -4 }, { -6324, 10, -4 }, { 9493, 10, -4 }, { -15058, 10, -4 }, { -21242, 10, -4 }, { 17399, 10, -4 }, { 11126, 10, -4 }, { -12313, 10, -4 }, { 3416, 10, -4 }, { 3661, 10, -4 }, { 11348, 10, -4 }, { -11504, 10, -4 }, { 319, 10, -4 }, { 13748, 10, -4 }, { -9313, 10, -4 }, { 16525, 10, -4 }, { 4934, 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 "0000087A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811782, 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 { 40627, 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 { "108634 29 18411706525347252807", "1100329 8 16970837988013165920", "11370993 70 18412540998605908249", "12035758 1 18266742578993310371", "12422481 6 18120403053262219579", "12553582 1 17401208266695309598", "12643181 29 18410013201207226006", "12788726 201 17755587384087805034", "13052359 8 18260543467869045883", "13140716 1 18121507018453926481", "13583140 156 16805599304261154537", "138480 1 17474669451402612223", "14787075 74 18202557406606126185", "14955137 171 17616815431496975963", "15295992 7 17988072404779032640", "16945 1 18337687380979298334", "19591789 44 18266459815120046510", "20510252 161 18270681011957563385", "20567600 347 18260829237839257667", "20832881 197 17840317618492954622", "21041028 32 17686059796016959931", "21421861 104 17688877436318286184", "21524375 3 18340764845279592972", "22182313 1 18128836285866559118", "22907989 373 18120387702389376085", "22956985 138 17243575283362731843", "23419403 2 17269805395536022783", "23559900 14 18411985759141767092", "23845131 108 18263934241981388457", "25 1 18270116803721343964", "2748010 2 18269571574924383294", "3091708 16 9339897712394577019", "3380486 145 17331669657986277063", "352729 6 18339083794958736060", "4340502 62 18337395950928012217", "474 4 18341891857536102829", "5104073 3 18122071901644369633", "5283268 108 17831033672762416331", "58807428 26 18337665309147769056", "6138700 20 18054509111167059286", "633830 44 18201714007688011652", "7364860 26 17980478962449483191", "81228 2 18044092594880237499", "84936 182 18126845988893672184", "90316 7 17763464311027432442", "9709674 26 18271524299148720716", "9981440 41 18200578285443917290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43381, 10, -2 }, { 728, 10, -2 }, { 428, 10, -2 }, { 11, 10, -1 }, { 316, 10, -2 }, { 336, 10, -2 }, { -7, 10, -2 }, { -514, 10, -2 }, { -103, 10, -2 }, { -395, 10, -2 }, { -134, 10, -2 }, { -11, 10, -2 }, { 3, 10, -1 }, { 147, 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 { 948235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2337, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.41", "11 0.09", "12 0.08", "13 0.18", "14 -0.15", "15 0.08", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.79", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.9", "5 -0.63", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 24, 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 { "8", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 3 5 10 cation", "6 11 12 14 16 17 18 rings", "6 13 15 19 20 21 22 rings", "6 3 4 6 7 8 9 rings", "7 2 5 10 11 12 13 15 rings" } } }, count { heavy-atom 22, 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 } } }