PC-Compounds ::= { { id { id cid 5405414 }, 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 { f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19 }, aid2 { 16, 10, 4, 5, 21, 6, 22, 7, 8, 7, 9, 20, 10, 11, 12, 13, 14, 15, 23, 16, 24, 17, 25, 18, 26, 18, 27, 19, 19, 28, 29, 30 }, order { single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 3, lbottom 7, right 8, rtop 10, rbottom 11, parity same, type planar } }, 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 { { 48552, 10, -4 }, { -36305, 10, -4 }, { -9348, 10, -4 }, { 4019, 10, -4 }, { -13047, 10, -4 }, { 965, 10, -3 }, { -402, 10, -4 }, { -25225, 10, -4 }, { 24133, 10, -4 }, { -37134, 10, -4 }, { -27358, 10, -4 }, { 29631, 10, -4 }, { 32691, 10, -4 }, { -50456, 10, -4 }, { -39736, 10, -4 }, { 43405, 10, -4 }, { 46465, 10, -4 }, { -51356, 10, -4 }, { 51822, 10, -4 }, { 787, 10, -4 }, { -15789, 10, -4 }, { 919, 10, -3 }, { -19019, 10, -4 }, { 23329, 10, -4 }, { 28779, 10, -4 }, { -59284, 10, -4 }, { -41323, 10, -4 }, { 5302, 10, -3 }, { -61076, 10, -4 }, { 62544, 10, -4 } }, y { { -22883, 10, -4 }, { 19119, 10, -4 }, { 16711, 10, -4 }, { 17961, 10, -4 }, { 3697, 10, -4 }, { 5474, 10, -4 }, { -3543, 10, -4 }, { -1716, 10, -4 }, { 3236, 10, -4 }, { 7144, 10, -4 }, { -15754, 10, -4 }, { -9017, 10, -4 }, { 13327, 10, -4 }, { 554, 10, -4 }, { -20828, 10, -4 }, { -11135, 10, -4 }, { 11207, 10, -4 }, { -1253, 10, -3 }, { -1024, 10, -4 }, { -14078, 10, -4 }, { 24463, 10, -4 }, { 25521, 10, -4 }, { -2247, 10, -3 }, { -17056, 10, -4 }, { 22932, 10, -4 }, { 6651, 10, -4 }, { -31338, 10, -4 }, { 19072, 10, -4 }, { -17299, 10, -4 }, { -2678, 10, -4 } }, z { { -652, 10, -3 }, { -4348, 10, -4 }, { -2955, 10, -4 }, { -222, 10, -3 }, { -448, 10, -4 }, { 149, 10, -4 }, { 1429, 10, -4 }, { 337, 10, -4 }, { 781, 10, -4 }, { -1864, 10, -4 }, { 3216, 10, -4 }, { -3246, 10, -4 }, { 5421, 10, -4 }, { -864, 10, -4 }, { 392, 10, -3 }, { -2647, 10, -4 }, { 6021, 10, -4 }, { 185, 10, -3 }, { 1987, 10, -4 }, { 3345, 10, -4 }, { -3552, 10, -4 }, { -6497, 10, -4 }, { 4871, 10, -4 }, { -6973, 10, -4 }, { 8695, 10, -4 }, { -2393, 10, -4 }, { 6078, 10, -4 }, { 9644, 10, -4 }, { 2571, 10, -4 }, { 2457, 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 "00527AE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 792282, 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 { 3211, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18270386313900421856", "10835480 77 18411972576875201373", "11128504 68 16515411780658965374", "11405975 8 18341614780668745968", "12032990 46 18410294717798636044", "12107183 9 17767977428164759170", "12236239 1 17022899060096912400", "12507560 40 18343017804739917444", "12596602 18 15482665822910056990", "13167823 11 18410571794792301570", "13288520 33 18408604768785278127", "13533116 47 17917712392037765994", "13675066 3 18342452672848138256", "13685833 64 18335987562316282211", "14341114 176 18412550920180724649", "14386348 63 18410575101964475306", "14573314 32 18408885131027901124", "14866123 147 17479181864629707744", "15196674 1 18410856555360685514", "15352361 1 18410012151905383523", "15788980 27 18040436607027594569", "15961568 22 17532090665139180180", "17804303 29 18409450319255473341", "17844677 252 18411987965832388504", "1813 80 17313103068252680204", "19141452 34 18343022241842275367", "193927 3 17968107472620672899", "200 152 17917709093339066441", "20374829 77 18334010584026157874", "20645477 70 18202002097425755614", "21033648 29 17703774925769204545", "21065198 57 18413106164783501240", "21065201 7 18259979357973612112", "21267235 1 18335146414182231955", "21279426 13 18266457611786032159", "221490 88 18190186873932024001", "2215653 11 18412257325022426783", "23402539 116 18187076269479483117", "23557571 272 18335138683019735140", "23559900 14 18411412921182295088", "239999 70 18413673509353688134", "26918003 58 18272368680796746888", "2871803 45 18333448729505811306", "3004659 81 18187366506986218406", "335352 9 18408040719995605565", "33824 294 18412824686260993986", "3545911 37 18341894112799666944", "4073 2 18260552259551030730", "4214541 1 18410011022603544657", "4325135 7 18114184185403989828", "465052 167 18060144219796549550", "4990 188 18335138678940688266", "5104073 3 18342736287024388392", "5283173 99 18335133146780731085", "542803 24 12829202265477754199", "559249 180 18261106318922168435", "5924683 9 17845085345988436655", "59755656 215 18187641380550839343", "67856867 119 17969788677276061628", "77779 3 18411419514088781200", "9709674 26 18263085564126661539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36791, 10, -2 }, { 1268, 10, -2 }, { 2, 10, 0 }, { 69, 10, -2 }, { 185, 10, -2 }, { 29, 10, -2 }, { -3, 10, -2 }, { 378, 10, -2 }, { -38, 10, -2 }, { -18, 10, -2 }, { 14, 10, -2 }, { 17, 10, -2 }, { 3, 10, -2 }, { 116, 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 { 814716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 197, 10, 0 } } } } }, 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 { 1, 4, 6, 2, 3, 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 { "30", "1 -0.19", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "21 0.4", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.5", "30 0.15", "4 -0.5", "5 0.1", "6 0.07", "7 -0.15", "8 0.01", "9 0.03" } }, { 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 { 14, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 donor", "5 3 4 5 6 7 rings", "6 8 10 11 14 15 18 rings", "6 9 12 13 16 17 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }