PC-Compounds ::= { { id { id cid 3334605 }, 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 }, element { s, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 9, 11, 21, 12, 20, 10, 7, 9, 10, 8, 9, 8, 22, 23, 24, 25, 12, 13, 26, 27, 16, 14, 15, 17, 28, 18, 29, 19, 30, 21, 31, 21, 32, 20, 33, 34 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 6252, 10, -4 }, { 6838, 10, -3 }, { -43879, 10, -4 }, { -14253, 10, -4 }, { -19435, 10, -4 }, { -7054, 10, -4 }, { -28838, 10, -4 }, { -2013, 10, -3 }, { -7427, 10, -4 }, { -22561, 10, -4 }, { 18356, 10, -4 }, { -36548, 10, -4 }, { 31742, 10, -4 }, { 41199, 10, -4 }, { 34473, 10, -4 }, { -43988, 10, -4 }, { 53615, 10, -4 }, { 46889, 10, -4 }, { -56917, 10, -4 }, { -56335, 10, -4 }, { 56461, 10, -4 }, { -35524, 10, -4 }, { -34773, 10, -4 }, { -24509, 10, -4 }, { -18706, 10, -4 }, { 19518, 10, -4 }, { 1455, 10, -3 }, { 39089, 10, -4 }, { 27089, 10, -4 }, { -40643, 10, -4 }, { 61068, 10, -4 }, { 49105, 10, -4 }, { -65577, 10, -4 }, { -63526, 10, -4 } }, y { { 5054, 10, -4 }, { -14427, 10, -4 }, { -1904, 10, -4 }, { -15064, 10, -4 }, { 7435, 10, -4 }, { 26803, 10, -4 }, { 18068, 10, -4 }, { 30423, 10, -4 }, { 13912, 10, -4 }, { -6385, 10, -4 }, { 9465, 10, -4 }, { -9988, 10, -4 }, { 3072, 10, -4 }, { 9737, 10, -4 }, { -9416, 10, -4 }, { -20453, 10, -4 }, { 3807, 10, -4 }, { -15346, 10, -4 }, { -1874, 10, -3 }, { -7319, 10, -4 }, { -8734, 10, -4 }, { 19288, 10, -4 }, { 16006, 10, -4 }, { 38962, 10, -4 }, { 33224, 10, -4 }, { 20362, 10, -4 }, { 6457, 10, -4 }, { 19503, 10, -4 }, { -14659, 10, -4 }, { -28367, 10, -4 }, { 8949, 10, -4 }, { -25112, 10, -4 }, { -2504, 10, -3 }, { -1996, 10, -4 } }, z { { -7515, 10, -4 }, { -4101, 10, -4 }, { -8045, 10, -4 }, { 4827, 10, -4 }, { 1698, 10, -4 }, { -222, 10, -4 }, { 4398, 10, -4 }, { 5608, 10, -4 }, { -1584, 10, -4 }, { 2155, 10, -4 }, { 5148, 10, -4 }, { -48, 10, -4 }, { 2673, 10, -4 }, { -5002, 10, -4 }, { 8098, 10, -4 }, { 4644, 10, -4 }, { -7296, 10, -4 }, { 5806, 10, -4 }, { -853, 10, -4 }, { -8496, 10, -4 }, { -1892, 10, -4 }, { -4175, 10, -4 }, { 13353, 10, -4 }, { 344, 10, -4 }, { 16104, 10, -4 }, { 5503, 10, -4 }, { 14982, 10, -4 }, { -9269, 10, -4 }, { 14099, 10, -4 }, { 11199, 10, -4 }, { -13292, 10, -4 }, { 10007, 10, -4 }, { 578, 10, -4 }, { -14547, 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 "0032E1CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 478727, 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 { 25373, 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 { "10595046 47 18335707126937817852", "10616163 171 18338800014054183186", "11265709 11 18411140268569544209", "11315181 36 18260270750483496140", "11545043 162 17774718667552424248", "12107183 9 17615686237687035122", "12166972 35 17894915169476224597", "12236239 1 18186240636558454772", "12516196 113 18340766047954864113", "12592606 108 18339080506238146859", "12633257 1 16415197935532218255", "12760667 363 18341894099909386331", "12788726 201 18336260167673596795", "12895836 83 8502653692740290821", "13167823 11 18409730638891100228", "13288520 33 18412263934961264261", "13533116 47 18338800138407989140", "13862211 1 18271524294959501871", "14251752 14 17968367971108933213", "14508225 48 18335695061974335357", "14576447 43 18259984852038493930", "14840074 17 17917710240401563095", "14866123 147 18341335488258296737", "15183329 4 17749097877650824175", "15250474 111 18188483563286731170", "15352361 1 18410292535949838595", "17857418 61 18335136471422476122", "18222031 100 18131064991292875325", "18927931 339 18342744005260018831", "19784866 240 18186524319090326981", "200 152 18335136514108398429", "20281389 69 9871751290981160694", "20403669 9 18343587355999966246", "21054139 6 18187365403290542842", "21236236 1 18342177735254867833", "21267235 1 18409173224649688411", "21279426 13 18335971035355921677", "22079108 93 13901907834165198461", "221357 26 18413107264848867722", "2215653 11 18335410309995054207", "2297311 6 18343872108252994980", "23198884 109 14851599969059905359", "23402539 116 18342455946130072237", "23522609 53 18054542263207799129", "23559900 14 18337102492344043641", "23622692 118 18410013230322437844", "25147074 1 18265916764035801685", "2871803 45 18186235139269334698", "2916195 48 8646773283110346935", "293599 30 8646777698526481807", "3004659 81 18040430014579907706", "329604 57 18409732876484769356", "335352 9 18410289217137721685", "351380 3 18413106190548147279", "4214541 1 18338237064121997256", "4325135 7 18409449228835011804", "465052 167 18201161052371050606", "497634 4 18259704471492831060", "5104073 3 18202280286710430280", "5283173 99 18114733850833979013", "559249 180 18409727318681069845", "5924683 9 18412264995449226665", "59755656 215 18410572855908018127", "59755656 520 18122905331210628085", "6138700 20 18409729564938896751", "77188 2 18341049743836823233", "7970288 3 18340483490794958519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40705, 10, -2 }, { 1521, 10, -2 }, { 259, 10, -2 }, { 86, 10, -2 }, { 888, 10, -2 }, { 141, 10, -2 }, { -4, 10, -2 }, { -1028, 10, -2 }, { -239, 10, -2 }, { -212, 10, -2 }, { 49, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { -53, 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 { 866877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2299, 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 { 1, 63, 13, 64, 25, 54, 65, 58, 27, 57, 28, 32, 39, 7, 66, 5, 35, 16, 37, 19, 46, 55, 3, 33, 45, 40, 30, 17, 2, 70, 48, 24, 14, 29, 15, 75, 4, 43, 49, 72, 21, 74, 22, 26, 20, 8, 61, 11, 6, 68, 10, 23, 73, 34, 44, 38, 36, 53, 12, 9, 50, 71, 60, 62, 59, 18, 67, 56, 41, 42, 52, 31, 47, 69, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.37", "10 0.71", "11 0.37", "12 0.05", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.01", "21 0.19", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.42", "6 -0.7", "7 0.3", "8 0.25", "9 0.65" } }, { 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 { 56, 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 { "5", "1 3 acceptor", "1 4 acceptor", "5 3 12 16 19 20 rings", "5 5 6 7 8 9 rings", "6 13 14 15 17 18 21 rings" } } }, count { heavy-atom 21, 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 } } }