PC-Compounds ::= { { id { id cid 24789790 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 3, 4, 8, 16, 20, 23, 17, 25, 17, 19, 12, 13, 14, 15, 17, 19, 20, 21, 18, 20, 14, 27, 28, 15, 29, 30, 31, 32, 33, 34, 18, 19, 22, 23, 24, 35, 36, 37, 38, 39, 40, 41, 26, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 5489, 10, -4 }, { 48921, 10, -4 }, { 5318, 10, -4 }, { 736, 10, -3 }, { -49029, 10, -4 }, { -58036, 10, -4 }, { 25219, 10, -4 }, { -9192, 10, -4 }, { -35267, 10, -4 }, { 35834, 10, -4 }, { 28626, 10, -4 }, { -21154, 10, -4 }, { -12164, 10, -4 }, { -32585, 10, -4 }, { -23623, 10, -4 }, { 17666, 10, -4 }, { -48261, 10, -4 }, { 19156, 10, -4 }, { 26546, 10, -4 }, { 36241, 10, -4 }, { 45369, 10, -4 }, { 10813, 10, -4 }, { 53069, 10, -4 }, { 46758, 10, -4 }, { -62044, 10, -4 }, { -61031, 10, -4 }, { -24047, 10, -4 }, { -1881, 10, -3 }, { -3437, 10, -4 }, { -14889, 10, -4 }, { -29969, 10, -4 }, { -41555, 10, -4 }, { -20661, 10, -4 }, { -26119, 10, -4 }, { 5619, 10, -4 }, { 3222, 10, -4 }, { 17389, 10, -4 }, { 6104, 10, -3 }, { 49158, 10, -4 }, { 54813, 10, -4 }, { 37541, 10, -4 }, { -6881, 10, -3 }, { -65873, 10, -4 }, { -70819, 10, -4 }, { -54147, 10, -4 }, { -57036, 10, -4 } }, y { { -18638, 10, -4 }, { 15835, 10, -4 }, { -15362, 10, -4 }, { -32404, 10, -4 }, { 15342, 10, -4 }, { -5632, 10, -4 }, { -135, 10, -4 }, { -13015, 10, -4 }, { -2941, 10, -4 }, { 6828, 10, -4 }, { -1777, 10, -4 }, { -21577, 10, -4 }, { 1457, 10, -4 }, { -17237, 10, -4 }, { 5779, 10, -4 }, { -8966, 10, -4 }, { 167, 10, -3 }, { -9196, 10, -4 }, { -355, 10, -4 }, { 5625, 10, -4 }, { 15624, 10, -4 }, { -17468, 10, -4 }, { 21207, 10, -4 }, { 1846, 10, -3 }, { 20885, 10, -4 }, { 3599, 10, -3 }, { -20614, 10, -4 }, { -32071, 10, -4 }, { 7646, 10, -4 }, { 2988, 10, -4 }, { -18944, 10, -4 }, { -23117, 10, -4 }, { 4981, 10, -4 }, { 16245, 10, -4 }, { -10812, 10, -4 }, { -23909, 10, -4 }, { -23979, 10, -4 }, { 28288, 10, -4 }, { 9328, 10, -4 }, { 25632, 10, -4 }, { 22781, 10, -4 }, { 17649, 10, -4 }, { 17411, 10, -4 }, { 40563, 10, -4 }, { 39371, 10, -4 }, { 39604, 10, -4 } }, z { { -8161, 10, -4 }, { 18851, 10, -4 }, { -22308, 10, -4 }, { -3932, 10, -4 }, { 1103, 10, -4 }, { -113, 10, -4 }, { -21152, 10, -4 }, { -1346, 10, -4 }, { 365, 10, -3 }, { -1515, 10, -4 }, { 19625, 10, -4 }, { -3988, 10, -4 }, { -3621, 10, -4 }, { 5115, 10, -4 }, { 547, 10, -3 }, { -542, 10, -4 }, { 1414, 10, -4 }, { 1287, 10, -3 }, { -8952, 10, -4 }, { 12317, 10, -4 }, { -658, 10, -3 }, { 22357, 10, -4 }, { 2895, 10, -4 }, { -21148, 10, -4 }, { -1137, 10, -4 }, { -1172, 10, -4 }, { -14518, 10, -4 }, { -1944, 10, -4 }, { -1369, 10, -4 }, { -14131, 10, -4 }, { 15628, 10, -4 }, { 2936, 10, -4 }, { 15998, 10, -4 }, { 3525, 10, -4 }, { 29353, 10, -4 }, { 17992, 10, -4 }, { 28239, 10, -4 }, { 1103, 10, -4 }, { -26684, 10, -4 }, { -23082, 10, -4 }, { -25172, 10, -4 }, { 6849, 10, -4 }, { -10797, 10, -4 }, { -2863, 10, -4 }, { -8987, 10, -4 }, { 8362, 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 "017A431E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 537866, 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 { 35644, 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 18131634495271308625", "12236239 1 18041837441156133874", "12403259 118 18261390113022826881", "12422481 6 17458616775158577005", "12596602 18 17386570304811255464", "12633257 1 15719390685070414818", "12661589 4 10014991272371249949", "12730499 353 17203057377550788566", "12788726 201 17393050955701827874", "12969540 114 17131832092598239111", "13965767 371 18187075127123840134", "14251740 57 8934700198632667685", "14251751 18 8790885177120470377", "14341114 328 17749668588225020792", "14347332 77 11527953344218488217", "14739800 52 18337658784971218465", "15238133 3 18261953059414848344", "17134984 74 12679166237520485636", "19377110 9 17531258283502067043", "193927 3 11458416929731231026", "1979834 28 14562814305202919785", "20511986 3 17968079938023174823", "20567600 247 11671780464163552221", "20626108 58 10519991456569847826", "20775438 99 13110375993388393884", "21302155 148 18407758127842490605", "21756936 100 17824549806113042276", "22122407 14 17895485833265580417", "221357 26 15482683380625119698", "23559900 14 18054509110924602423", "2748736 6 18336538301878589309", "2838139 119 18343294907381911504", "316301 35 8646187243808556437", "3472631 163 18410292536124275733", "38570 142 17096950155607323196", "4340502 62 17458065988610391227", "439807 62 11383824988095273109", "463206 1 9439401324381018333", "465052 167 11963387436529519784", "5104073 3 17895478029884088377", "58260988 393 18189057663022641155", "59682541 52 15195290802332740412", "633830 44 18113619019026215510", "7808743 9 18340484572872671507", "7970288 3 9295296036072943257", "8863177 126 8069729807220080289", "960060 61 14261636140025160624", "9849439 229 18337108969845114281", "9981440 41 18408889559604154443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4935, 10, -1 }, { 1397, 10, -2 }, { 312, 10, -2 }, { 183, 10, -2 }, { 1478, 10, -2 }, { 76, 10, -2 }, { 7, 10, -2 }, { 1529, 10, -2 }, { -91, 10, -2 }, { 276, 10, -2 }, { 29, 10, -2 }, { -307, 10, -2 }, { -17, 10, -2 }, { -27, 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 { 1015366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 36, 11, 10, 49, 33, 37, 21, 7, 5, 13, 65, 63, 9, 30, 44, 53, 17, 43, 60, 45, 16, 61, 67, 41, 8, 24, 12, 3, 50, 66, 59, 39, 31, 42, 14, 54, 27, 58, 19, 46, 4, 55, 22, 34, 57, 26, 15, 25, 6, 47, 40, 35, 29, 48, 18, 64, 28, 51, 52, 62, 20, 1, 23, 56, 38, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.45", "10 -0.23", "11 -0.62", "12 0.36", "13 0.36", "14 0.3", "15 0.3", "17 0.78", "18 0.03", "19 0.62", "2 -0.24", "20 0.65", "21 -0.03", "22 0.14", "23 -0.05", "24 0.14", "25 0.28", "3 -0.65", "38 0.15", "4 -0.65", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.85", "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 { 62, 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 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 2 10 20 21 23 rings", "6 10 11 16 18 19 20 rings", "6 8 9 12 13 14 15 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 1 } } }