PC-Compounds ::= { { id { id cid 68349852 }, 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 }, element { cl, o, n, n, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18 }, aid2 { 17, 14, 5, 13, 30, 14, 34, 35, 6, 7, 19, 8, 10, 20, 9, 14, 21, 11, 22, 23, 12, 24, 25, 13, 15, 12, 26, 27, 28, 29, 16, 17, 31, 18, 32, 18, 33 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 14, bottom 9, below 21, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -52882, 10, -4 }, { 35518, 10, -4 }, { 3712, 10, -4 }, { 39556, 10, -4 }, { 1002, 10, -3 }, { -721, 10, -4 }, { 23532, 10, -4 }, { 1424, 10, -4 }, { 23519, 10, -4 }, { -13276, 10, -4 }, { 3719, 10, -4 }, { 18258, 10, -4 }, { -10003, 10, -4 }, { 33414, 10, -4 }, { -2643, 10, -3 }, { -19825, 10, -4 }, { -3641, 10, -3 }, { -33125, 10, -4 }, { 11794, 10, -4 }, { -1548, 10, -4 }, { 27215, 10, -4 }, { -7429, 10, -4 }, { 9745, 10, -4 }, { 17929, 10, -4 }, { 33806, 10, -4 }, { 855, 10, -4 }, { -2803, 10, -4 }, { 1922, 10, -3 }, { 24658, 10, -4 }, { 7715, 10, -4 }, { -28826, 10, -4 }, { -17337, 10, -4 }, { -40903, 10, -4 }, { 37539, 10, -4 }, { 46383, 10, -4 } }, y { { 2639, 10, -4 }, { -16041, 10, -4 }, { -12083, 10, -4 }, { -11746, 10, -4 }, { -3594, 10, -4 }, { 6828, 10, -4 }, { 1887, 10, -4 }, { 21501, 10, -4 }, { 86, 10, -2 }, { 914, 10, -4 }, { 2436, 10, -3 }, { 22897, 10, -4 }, { -9974, 10, -4 }, { -9455, 10, -4 }, { 4935, 10, -4 }, { -16788, 10, -4 }, { -2057, 10, -4 }, { -12824, 10, -4 }, { -10089, 10, -4 }, { 6346, 10, -4 }, { 9145, 10, -4 }, { 27193, 10, -4 }, { 25597, 10, -4 }, { 2657, 10, -4 }, { 9049, 10, -4 }, { 34799, 10, -4 }, { 18279, 10, -4 }, { 26881, 10, -4 }, { 29169, 10, -4 }, { -20766, 10, -4 }, { 13349, 10, -4 }, { -25063, 10, -4 }, { -18196, 10, -4 }, { -6239, 10, -4 }, { -19179, 10, -4 } }, z { { 2381, 10, -4 }, { -8119, 10, -4 }, { -3087, 10, -4 }, { 14122, 10, -4 }, { 7083, 10, -4 }, { 11545, 10, -4 }, { 2305, 10, -4 }, { 7712, 10, -4 }, { -11468, 10, -4 }, { 5684, 10, -4 }, { -7128, 10, -4 }, { -11443, 10, -4 }, { -2412, 10, -4 }, { 2036, 10, -4 }, { 7384, 10, -4 }, { -9392, 10, -4 }, { 584, 10, -4 }, { -7787, 10, -4 }, { 1579, 10, -3 }, { 2249, 10, -3 }, { 9684, 10, -4 }, { 10853, 10, -4 }, { 13576, 10, -4 }, { -18797, 10, -4 }, { -15308, 10, -4 }, { -8961, 10, -4 }, { -13485, 10, -4 }, { -21623, 10, -4 }, { -5113, 10, -4 }, { -6344, 10, -4 }, { 13809, 10, -4 }, { -15957, 10, -4 }, { -13164, 10, -4 }, { 22406, 10, -4 }, { 15166, 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 "0412EF9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 60279, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35743, 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 { "10062212 137 18271804657550160687", "10465860 71 17987254363458304052", "10989021 7 18334579023259084652", "11132069 177 18131346380264829507", "11578080 2 18268123449307418208", "116883 192 18340493244485677276", "12236239 1 18410857668031632290", "13134695 92 18113051653566651100", "13140716 1 18200871906915032763", "13675066 3 18343299279954050747", "14115302 16 18201722872816482035", "14181834 199 18261953071914485548", "15375358 24 15267344020194177751", "15852999 172 13542464301774898389", "16945 1 18337404789268892673", "1813 80 18261958444918494782", "18186145 218 17458339775532266483", "19422 9 18337673134937034015", "200 152 17386000612339720538", "20279233 1 15698004050128645039", "20339313 130 18335423486458566618", "20559304 39 18198903801990450890", "20645476 183 18196660807049964807", "21267235 1 18271253745904961639", "21296965 67 18261387806931330992", "21501502 16 18195527215088673303", "22112679 90 18271260351585664736", "2255824 54 18187645855553216930", "232386 152 17774718757287703679", "23402539 116 18341039731702897614", "23419403 2 17979033272564108992", "23463225 33 18342459239810961838", "23557571 272 17489315139747910688", "23558518 356 18048868895193862691", "23559900 14 17346609598988966004", "25 1 17752210736455267276", "2748010 2 17627784537884560731", "296302 2 14764342764760260387", "34934 24 18340208612956060044", "5104073 3 18271525403134898387", "53812654 25 18272932730272416728", "633830 44 17748823055694499249", "7364860 26 18127968826652369544", "7495541 125 17458354069346893267", "74978 22 18263926703575590895", "7832392 63 18267306619652289541", "81228 2 18265339395886912040", "84936 182 17981610681948036200", "9981440 41 17474941511922170473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35647, 10, -2 }, { 729, 10, -2 }, { 221, 10, -2 }, { 119, 10, -2 }, { 473, 10, -2 }, { 1, 10, 0 }, { -1, 10, -2 }, { -232, 10, -2 }, { -18, 10, -2 }, { -124, 10, -2 }, { 56, 10, -2 }, { -5, 10, -1 }, { 11, 10, -2 }, { -108, 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 { 759212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 12, 17, 4, 3, 11, 7, 14, 15, 6, 9, 16, 18, 13, 10, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 -0.14", "13 0.1", "14 0.57", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "2 -0.57", "3 -0.87", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.37", "4 -0.8", "5 0.37", "6 0.14", "7 0.06" } }, { 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 { 22, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 10 13 rings", "6 10 13 15 16 17 18 rings", "7 5 6 7 8 9 11 12 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }