PC-Compounds ::= { { id { id cid 1922 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 11, 8, 11, 13, 10, 11, 14, 7, 9, 20, 8, 9, 8, 10, 12, 15, 16, 21, 22, 23, 24, 25, 26, 17, 27, 18, 28, 19, 29, 19, 30, 31 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 21203, 10, -4 }, { 43913, 10, -4 }, { 20643, 10, -4 }, { 32838, 10, -4 }, { -3799, 10, -4 }, { -3807, 10, -4 }, { 9309, 10, -4 }, { 9018, 10, -4 }, { -1131, 10, -3 }, { 21228, 10, -4 }, { 33233, 10, -4 }, { -25738, 10, -4 }, { 19911, 10, -4 }, { 45697, 10, -4 }, { -32938, 10, -4 }, { -32474, 10, -4 }, { -46883, 10, -4 }, { -4642, 10, -3 }, { -53623, 10, -4 }, { -7207, 10, -4 }, { 2985, 10, -3 }, { 14515, 10, -4 }, { 14542, 10, -4 }, { 44673, 10, -4 }, { 51313, 10, -4 }, { 51328, 10, -4 }, { -27883, 10, -4 }, { -2717, 10, -3 }, { -52495, 10, -4 }, { -51674, 10, -4 }, { -64481, 10, -4 } }, y { { -27221, 10, -4 }, { 13743, 10, -4 }, { 1403, 10, -3 }, { -6828, 10, -4 }, { -10981, 10, -4 }, { 11241, 10, -4 }, { -7167, 10, -4 }, { 6468, 10, -4 }, { 451, 10, -4 }, { -14985, 10, -4 }, { 7537, 10, -4 }, { 123, 10, -4 }, { 28542, 10, -4 }, { -13697, 10, -4 }, { 1088, 10, -3 }, { -10947, 10, -4 }, { 10566, 10, -4 }, { -11258, 10, -4 }, { -501, 10, -4 }, { -20465, 10, -4 }, { 33072, 10, -4 }, { 32527, 10, -4 }, { 31098, 10, -4 }, { -24535, 10, -4 }, { -9884, 10, -4 }, { -11331, 10, -4 }, { 19592, 10, -4 }, { -19436, 10, -4 }, { 18937, 10, -4 }, { -19861, 10, -4 }, { -743, 10, -4 } }, z { { 2205, 10, -4 }, { -1089, 10, -4 }, { -1127, 10, -4 }, { 567, 10, -4 }, { 873, 10, -4 }, { -923, 10, -4 }, { 569, 10, -4 }, { -531, 10, -4 }, { -53, 10, -4 }, { 1214, 10, -4 }, { -598, 10, -4 }, { -28, 10, -4 }, { -2291, 10, -4 }, { 114, 10, -3 }, { 5164, 10, -4 }, { -5187, 10, -4 }, { 5201, 10, -4 }, { -5151, 10, -4 }, { 43, 10, -4 }, { 1763, 10, -4 }, { -2638, 10, -4 }, { 6356, 10, -4 }, { -11478, 10, -4 }, { 2026, 10, -4 }, { 9728, 10, -4 }, { -7944, 10, -4 }, { 9261, 10, -4 }, { -9427, 10, -4 }, { 925, 10, -3 }, { -9194, 10, -4 }, { 66, 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 "0000078200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 390065, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35635, 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 17977102354047092810", "10616163 171 18271245040481214599", "10967382 1 18409448107130882156", "11471102 20 18408603669136571748", "12107183 9 17693382140252885571", "12236239 1 18202283606914801799", "12670546 56 18131064944290899569", "13140716 1 18263921219150040248", "13167823 11 18343018908931589063", "13760787 19 18273215317941095271", "13862211 1 18335980857978022946", "14251717 144 18409446998871304622", "14341114 176 18411707582172490265", "14528608 73 18411703222459003076", "14790565 3 18119818151683884164", "15196674 1 18411699889358535815", "15442244 35 18268150855608888257", "15536298 74 18342175570111003782", "17492 89 18341615902146547967", "17834072 33 18341893008966620191", "18186145 218 17748821930170442115", "18681886 176 18130782382618982314", "19050596 39 18413389834862786707", "200 152 18272649069616177875", "20612939 158 18334579052880659940", "20645477 70 18412826863018187486", "21065198 48 18343304747758368913", "21267235 1 18340214007023559551", "21709351 56 18410849958565316957", "221490 88 18335989777991879675", "2255824 54 18408887364611316006", "22646028 1 18344143696404751279", "22854114 111 18410576210050206917", "23402539 116 18343295938152755847", "23402655 69 18413106160825975261", "23557571 272 14620529903827688033", "23558518 356 17538842894803855314", "23559900 14 18411695508544641683", "29717793 49 17988922241425622533", "335352 9 18410856516711281022", "33824 294 18334856117179346978", "34797466 226 16630250315160460041", "3545911 37 18410294731305919689", "4214541 1 18412262809943687185", "42630746 31 18411979183014073574", "474 4 18261956365727159337", "4990 188 17917440825671634404", "5104073 3 18411419522594249211", "542803 24 17418377987045448153", "543358 83 18411986823286185033", "602551 16 15553871317185108807", "67856867 119 18270392914257748993", "7364860 26 18412262856776818840", "77779 3 18412546509528665447", "8272917 22 18410860953481134326", "84936 182 18056760055443840104", "9709674 26 18410862074816303647", "9971528 1 18411134732277506856", "9981440 41 17474662227315581128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35935, 10, -2 }, { 1043, 10, -2 }, { 224, 10, -2 }, { 66, 10, -2 }, { 625, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { -63, 10, -2 }, { -9, 10, -2 }, { -215, 10, -2 }, { 4, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { -78, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 793063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1939, 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 } } } } }, 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 -0.57", "10 0.71", "11 0.69", "12 0.05", "13 0.3", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.27", "27 0.15", "28 0.15", "29 0.15", "3 -0.42", "30 0.15", "31 0.15", "4 -0.42", "5 0.03", "6 -0.57", "7 -0.24", "8 0.29", "9 0.13" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "3 5 6 9 cation", "5 5 6 7 8 9 rings", "6 12 15 16 17 18 19 rings", "6 3 4 7 8 10 11 rings" } } }, count { heavy-atom 19, 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 } } }