PC-Compounds ::= { { id { id cid 60712 }, 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 }, element { cl, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 18, 21, 11, 25, 14, 17, 9, 11, 17, 17, 28, 29, 9, 10, 12, 13, 11, 14, 15, 22, 16, 23, 18, 16, 24, 19, 20, 26, 21, 27, 30 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 16006, 10, -4 }, { -43087, 10, -4 }, { -1993, 10, -4 }, { -19333, 10, -4 }, { 36915, 10, -4 }, { 16146, 10, -4 }, { 21178, 10, -4 }, { 6335, 10, -4 }, { 18193, 10, -4 }, { -2986, 10, -4 }, { 3152, 10, -4 }, { 5667, 10, -4 }, { 29422, 10, -4 }, { -16527, 10, -4 }, { 16817, 10, -4 }, { 28532, 10, -4 }, { 25742, 10, -4 }, { -27229, 10, -4 }, { -25773, 10, -4 }, { -38448, 10, -4 }, { -48727, 10, -4 }, { -3525, 10, -4 }, { 38735, 10, -4 }, { 3724, 10, -3 }, { -11157, 10, -4 }, { -16447, 10, -4 }, { -39951, 10, -4 }, { 27301, 10, -4 }, { 11873, 10, -4 }, { -5928, 10, -3 } }, y { { 46123, 10, -4 }, { 1349, 10, -4 }, { -27071, 10, -4 }, { -58, 10, -3 }, { -19485, 10, -4 }, { -12894, 10, -4 }, { -35594, 10, -4 }, { 7306, 10, -4 }, { 1001, 10, -4 }, { -2837, 10, -4 }, { -14928, 10, -4 }, { 21396, 10, -4 }, { 8663, 10, -4 }, { -1283, 10, -4 }, { 28928, 10, -4 }, { 2262, 10, -3 }, { -22729, 10, -4 }, { -478, 10, -4 }, { -1041, 10, -4 }, { 9, 10, -3 }, { 1445, 10, -4 }, { 26304, 10, -4 }, { 4092, 10, -4 }, { 28463, 10, -4 }, { -26082, 10, -4 }, { -2181, 10, -4 }, { -8, 10, -3 }, { -4341, 10, -3 }, { -38109, 10, -4 }, { 2487, 10, -4 } }, z { { 185, 10, -4 }, { 6159, 10, -4 }, { 5865, 10, -4 }, { 22981, 10, -4 }, { -7202, 10, -4 }, { -158, 10, -4 }, { -1985, 10, -4 }, { 3249, 10, -4 }, { -766, 10, -4 }, { 6332, 10, -4 }, { 4206, 10, -4 }, { 3543, 10, -4 }, { -4494, 10, -4 }, { 1088, 10, -3 }, { -162, 10, -4 }, { -4123, 10, -4 }, { -3446, 10, -4 }, { 69, 10, -3 }, { -1267, 10, -3 }, { -19077, 10, -4 }, { -10008, 10, -4 }, { 665, 10, -3 }, { -7644, 10, -4 }, { -7017, 10, -4 }, { 8968, 10, -4 }, { -1804, 10, -3 }, { -29794, 10, -4 }, { -4099, 10, -4 }, { 1137, 10, -4 }, { -12104, 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 "0000ED2800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 542748, 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 { 35621, 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 { "10165383 225 17612916915335824309", "10411042 1 18122068606739847122", "10693767 8 18131356293513761638", "10930396 42 18045186455528701138", "10967382 1 18338812168874694136", "11582403 64 17464218958695551449", "11725454 13 17605534742927515929", "12173636 292 17618509117421485949", "12236239 1 17775568607199458451", "12553582 1 18194980542924589026", "12730499 353 18263084469590158091", "13009979 54 17560526097016302803", "13134695 92 18337388240812681390", "13140716 1 18050011283574769184", "13583140 156 17388244908360561672", "13911987 19 18189638084992875350", "15502722 9 18411412955826649183", "16945 1 18339376256873337536", "17134986 127 18193273228920564412", "17539 30 17619343208865616318", "17818456 19 17272301137013524289", "1813 80 17914625964003730990", "18186145 218 18339924943156109005", "18219364 16 18119824748151659993", "19591789 44 16320910011656254112", "19930381 70 18265614480168992365", "20645477 70 18407761451645582699", "20671657 53 18197773311006532431", "21304303 282 16833144463070980948", "21524375 3 17900535988839476968", "21639500 275 18410574032565078401", "22112679 90 17417542310694679713", "221357 26 18263353699694664941", "2255824 54 18342455967082604367", "22620623 9 17408256767811281254", "22907989 373 16752685586394827636", "23114952 82 18260265243923992437", "2334 1 17619642710010245104", "23402539 116 18124597475189267822", "23419403 2 17897194427131858163", "23557571 272 13829863382890726931", "23559900 14 18411416241212873650", "23598291 2 18059298656451936401", "238 59 18337940311740536005", "25 1 18336827605757188837", "2748010 2 17833566952132453472", "3060560 45 18339356478374924804", "350125 39 17760945329951273736", "3886686 26 17550921013198660464", "474 4 18269271446825850849", "5281201 14 18335695014887268573", "5969126 39 18052252896095488262", "6287921 2 18115592702754222781", "633830 44 17842586168410666281", "7471813 234 18199459991707591836", "77492 1 17703796899022064579", "7832392 63 18050843321893253977", "81228 2 17686621238884987256", "84936 182 18058447775912276161", "9981440 41 17836633493935529449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41032, 10, -2 }, { 706, 10, -2 }, { 402, 10, -2 }, { 128, 10, -2 }, { 759, 10, -2 }, { 125, 10, -2 }, { -11, 10, -2 }, { 105, 10, -2 }, { 245, 10, -2 }, { -619, 10, -2 }, { 16, 10, -2 }, { 147, 10, -2 }, { -1, 10, -2 }, { 42, 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 { 894204, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2267, 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 "2012.02.08" }, value ivec { 2, 38, 32, 34, 3, 6, 20, 36, 33, 19, 5, 37, 7, 4, 24, 1, 30, 21, 16, 15, 22, 14, 23, 18, 25, 13, 31, 12, 35, 29, 8, 9, 27, 17, 26, 11, 10, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.09", "11 -0.09", "12 -0.15", "13 -0.15", "14 0.74", "15 0.18", "16 -0.15", "17 0.64", "18 -0.05", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.11", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.51", "30 0.15", "4 -0.57", "5 -0.57", "6 0.29", "7 -0.8", "9 -0.15" } }, { 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 { 3, 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 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 2 18 19 20 21 rings", "5 6 8 9 10 11 rings", "6 8 9 12 13 15 16 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 6 } } }