PC-Compounds ::= { { id { id cid 67284962 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15, 16, 17, 17, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 20, 8, 12, 15, 11, 14, 32, 16, 18, 18, 19, 18, 20, 38, 9, 10, 11, 27, 28, 13, 14, 29, 30, 13, 16, 31, 33, 34, 35, 17, 19, 36, 37, 21, 22, 23, 24, 39, 25, 40, 26, 41, 26, 42, 43 }, order { double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -58123, 10, -4 }, { 1999, 10, -3 }, { -2336, 10, -3 }, { -58196, 10, -4 }, { 2916, 10, -4 }, { 14488, 10, -4 }, { 26289, 10, -4 }, { -35219, 10, -4 }, { -41949, 10, -4 }, { -40118, 10, -4 }, { -50943, 10, -4 }, { -20596, 10, -4 }, { -30866, 10, -4 }, { -5273, 10, -3 }, { -15162, 10, -4 }, { -8735, 10, -4 }, { -9574, 10, -4 }, { 13977, 10, -4 }, { 2481, 10, -4 }, { 28484, 10, -4 }, { 42759, 10, -4 }, { 46293, 10, -4 }, { 52622, 10, -4 }, { 59692, 10, -4 }, { 66021, 10, -4 }, { 69556, 10, -4 }, { -34876, 10, -4 }, { -48059, 10, -4 }, { -58284, 10, -4 }, { -449, 10, -2 }, { -316, 10, -2 }, { -67088, 10, -4 }, { -10458, 10, -4 }, { -21399, 10, -4 }, { -7614, 10, -4 }, { -1899, 10, -3 }, { 2829, 10, -4 }, { 34217, 10, -4 }, { 38771, 10, -4 }, { 50325, 10, -4 }, { 62447, 10, -4 }, { 73699, 10, -4 }, { 79987, 10, -4 } }, y { { -74, 10, -3 }, { -12181, 10, -4 }, { -131, 10, -3 }, { -17638, 10, -4 }, { 9488, 10, -4 }, { 30619, 10, -4 }, { 10443, 10, -4 }, { -7388, 10, -4 }, { -17829, 10, -4 }, { -2044, 10, -4 }, { -25954, 10, -4 }, { 8001, 10, -4 }, { 7792, 10, -4 }, { -6492, 10, -4 }, { -4112, 10, -4 }, { 16281, 10, -4 }, { 30046, 10, -4 }, { 1717, 10, -3 }, { 36764, 10, -4 }, { -3336, 10, -4 }, { -7432, 10, -4 }, { -19515, 10, -4 }, { 821, 10, -4 }, { -23347, 10, -4 }, { -301, 10, -3 }, { -15095, 10, -4 }, { -2454, 10, -3 }, { -12985, 10, -4 }, { -31758, 10, -4 }, { -3295, 10, -3 }, { 14016, 10, -4 }, { -21121, 10, -4 }, { 5107, 10, -4 }, { -8022, 10, -4 }, { -11474, 10, -4 }, { 35386, 10, -4 }, { 47599, 10, -4 }, { 16777, 10, -4 }, { -26066, 10, -4 }, { 10123, 10, -4 }, { -32752, 10, -4 }, { 3369, 10, -4 }, { -18086, 10, -4 } }, z { { -19799, 10, -4 }, { -97, 10, -3 }, { 9918, 10, -4 }, { -403, 10, -3 }, { -1, 10, -3 }, { 589, 10, -4 }, { -271, 10, -4 }, { 6954, 10, -4 }, { 15032, 10, -4 }, { -4773, 10, -4 }, { 5637, 10, -4 }, { 205, 10, -4 }, { -902, 10, -3 }, { -10393, 10, -4 }, { 21517, 10, -4 }, { 361, 10, -4 }, { 85, 10, -3 }, { 128, 10, -4 }, { 942, 10, -4 }, { -779, 10, -4 }, { -1411, 10, -4 }, { -7416, 10, -4 }, { 399, 10, -3 }, { -802, 10, -3 }, { 3386, 10, -4 }, { -2619, 10, -4 }, { 20002, 10, -4 }, { 2274, 10, -3 }, { 11311, 10, -4 }, { -262, 10, -4 }, { -1784, 10, -3 }, { -7478, 10, -4 }, { 25024, 10, -4 }, { 29588, 10, -4 }, { 18648, 10, -4 }, { 1166, 10, -4 }, { 132, 10, -3 }, { -606, 10, -4 }, { -11732, 10, -4 }, { 9095, 10, -4 }, { -12702, 10, -4 }, { 7667, 10, -4 }, { -3074, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0402AFE200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 648709, 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 { 50847, 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 { "10369192 42 9655573028320224522", "10670039 82 16008734811236409319", "11796584 16 17822004332792567171", "12107183 9 18270135543444515201", "12166972 35 18060416949586530896", "12342043 65 17679318618035463971", "12363563 72 18410304600660893436", "12403259 118 13110960937784578227", "12516196 113 18411698790237246194", "12596602 18 16702301239699720498", "12760667 363 18411983542231994053", "13402501 40 18409450292979787090", "13540713 5 18268452228869505321", "13544653 18 18411705357390350644", "13631057 29 18337955585224443592", "14508225 48 18261109655938301652", "1454969 45 18341334479099204956", "14866123 147 18267590105090634185", "14931854 50 17894904088450485995", "14950920 106 15841539795455512650", "15183329 4 15357693093719191970", "15352361 1 18410576188480223494", "15510800 12 18188492518314850187", "15927050 60 17693659629785275508", "17138139 8 17458623454175581554", "17492 89 18122907796658596707", "17870717 6 17894351073083143107", "1813 80 18059590091078388540", "18222031 100 18413102862422824328", "20028762 73 18272651247244634670", "20691028 202 8502360136163956206", "21033650 10 16732974302689831989", "21307412 95 18334571348500914207", "21756936 100 8069736373897729672", "22393880 68 17968085478288478307", "23198884 109 15068341211475381015", "23559900 14 18115020930653352629", "25025965 108 17984400981020754206", "255183 313 17979372862643595273", "2838139 119 13623526852957826422", "293599 30 9151170957108670268", "3004659 81 17967530190429806884", "314194 84 18272931665247102052", "329604 57 18335426764135961100", "3421961 26 18341050838546639816", "3459 39 8718259062746312942", "437815 12 18409726270682780037", "444735 79 11023530459432420821", "5309563 4 18412266133589121234", "5718773 13 18339359790106446279", "59682541 35 18200864159384621362", "613672 6 18409445886511834842", "6431902 208 18412265017108737934", "6669772 16 17907589373829805380", "7970288 3 18412545418264841142", "9709674 26 17898571140660596961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49842, 10, -2 }, { 1654, 10, -2 }, { 327, 10, -2 }, { 121, 10, -2 }, { 1344, 10, -2 }, { 247, 10, -2 }, { 19, 10, -2 }, { -1517, 10, -2 }, { -351, 10, -2 }, { -13, 10, -2 }, { 9, 10, -2 }, { -168, 10, -2 }, { -42, 10, -2 }, { 138, 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 { 1102338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 263, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 14, 18, 10, 17, 13, 16, 12, 19, 8, 11, 15, 9, 2, 4, 7, 6, 1, 3 } } } } }, 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 -0.09", "11 0.3", "12 -0.2", "13 -0.15", "14 0.72", "15 0.26", "16 0.36", "17 -0.15", "18 0.74", "19 0.16", "2 -0.57", "20 0.54", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 0.05", "31 0.15", "32 0.37", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 -0.62", "7 -0.55", "8 -0.33", "9 0.18" } }, { 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 { 46, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "1 7 donor", "5 3 8 10 12 13 rings", "6 21 22 23 24 25 26 rings", "6 4 8 9 10 11 14 rings", "6 5 6 16 17 18 19 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 41 } } }