PC-Compounds ::= { { id { id cid 70521051 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 8, 7, 8, 23, 14, 15, 5, 8, 9, 17, 6, 18, 19, 7, 10, 11, 20, 21, 22, 12, 13, 24, 25, 26, 14, 27, 15, 28, 16, 29, 30, 31, 32 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 17, parity any, 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 }, conformers { { x { { -44531, 10, -4 }, { -2407, 10, -3 }, { 38638, 10, -4 }, { -24912, 10, -4 }, { -11603, 10, -4 }, { -3812, 10, -4 }, { -10277, 10, -4 }, { -32254, 10, -4 }, { -33609, 10, -4 }, { 1085, 10, -3 }, { -3878, 10, -4 }, { 18508, 10, -4 }, { 17071, 10, -4 }, { 32239, 10, -4 }, { 30866, 10, -4 }, { 40772, 10, -4 }, { -22848, 10, -4 }, { -1329, 10, -3 }, { -5801, 10, -4 }, { -36531, 10, -4 }, { -42796, 10, -4 }, { -28285, 10, -4 }, { -28566, 10, -4 }, { -7647, 10, -4 }, { 7015, 10, -4 }, { -623, 10, -3 }, { 139, 10, -2 }, { 11428, 10, -4 }, { 362, 10, -2 }, { 37996, 10, -4 }, { 51354, 10, -4 }, { 39613, 10, -4 } }, y { { -2565, 10, -4 }, { -12876, 10, -4 }, { 1662, 10, -4 }, { 11604, 10, -4 }, { 11029, 10, -4 }, { -1429, 10, -4 }, { -12767, 10, -4 }, { -1746, 10, -4 }, { 23025, 10, -4 }, { -361, 10, -4 }, { -26151, 10, -4 }, { 3268, 10, -4 }, { -2982, 10, -4 }, { 413, 10, -3 }, { -184, 10, -3 }, { 7998, 10, -4 }, { 13452, 10, -4 }, { 11191, 10, -4 }, { 2001, 10, -3 }, { 21369, 10, -4 }, { 23938, 10, -4 }, { 32575, 10, -4 }, { -21928, 10, -4 }, { -33547, 10, -4 }, { -25969, 10, -4 }, { -29632, 10, -4 }, { 5371, 10, -4 }, { -5839, 10, -4 }, { -3776, 10, -4 }, { 1795, 10, -3 }, { 8255, 10, -4 }, { 777, 10, -4 } }, z { { -1714, 10, -4 }, { -2664, 10, -4 }, { 5081, 10, -4 }, { -2465, 10, -4 }, { 5066, 10, -4 }, { 1623, 10, -4 }, { -1831, 10, -4 }, { -1883, 10, -4 }, { 2707, 10, -4 }, { 2812, 10, -4 }, { -4308, 10, -4 }, { -8212, 10, -4 }, { 1497, 10, -3 }, { -657, 10, -3 }, { 15575, 10, -4 }, { -18186, 10, -4 }, { -13102, 10, -4 }, { 15915, 10, -4 }, { 2585, 10, -4 }, { 13135, 10, -4 }, { -3188, 10, -4 }, { 2109, 10, -4 }, { -3752, 10, -4 }, { 2841, 10, -4 }, { -3381, 10, -4 }, { -14425, 10, -4 }, { -17818, 10, -4 }, { 23787, 10, -4 }, { 24823, 10, -4 }, { -21802, 10, -4 }, { -15384, 10, -4 }, { -26331, 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 "043410DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 437368, 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 { 25372, 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 { "10498660 4 18341331089589669617", "10980938 120 17530683195554556268", "11578080 2 17464209002945808100", "12173636 292 18411132567175997309", "12186901 62 18271536337567524541", "12236239 1 18040148526665437312", "12788726 201 17825954998331179891", "13538477 17 18187920750307766266", "13581323 91 18411407419323660810", "14144814 61 18333446538776870320", "14289901 80 15791729711082782013", "14993402 34 18334296487024402141", "15219456 202 16988558022164205832", "15279307 12 18113611309459705882", "15342168 16 15720251637335519054", "15669948 3 18337106886058391350", "15775835 57 18040158417864597204", "16752209 62 18412537730357218511", "16945 1 18341886424750145787", "18186145 218 17418096490087576889", "19422 9 17967810544140556642", "20279233 1 17346317128795620758", "20510252 161 18130785655357688481", "20645476 183 18114184193403346735", "20645477 70 15864337030917313298", "20871999 31 18200888347638508396", "21524375 3 18334290938063844515", "23048698 100 17313099752448158833", "23366157 5 17972883553526819371", "23402539 116 18201424887616285661", "23493267 7 18261405445992952186", "23526113 38 17417266385048168174", "23557571 272 17913205648741923418", "23559900 14 17989209210103289334", "23598291 2 17895192156370417804", "2748010 2 18125162637292894191", "3323516 105 17203616955917595615", "43471831 8 18338791217871886531", "474 4 17096377313874895900", "4990 188 17203608177093976559", "53812653 8 18408323297982351843", "633830 44 17677341510637792162", "69090 78 16988271066941243975", "7364860 26 17770213860723108855", "77492 1 17968089833026197842", "81228 2 17554592264726736311", "8272917 22 17168416048405179387", "88987 49 18341886437708777298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31344, 10, -2 }, { 746, 10, -2 }, { 183, 10, -2 }, { 126, 10, -2 }, { 29, 10, -2 }, { 51, 10, -2 }, { -8, 10, -2 }, { -256, 10, -2 }, { 115, 10, -2 }, { -169, 10, -2 }, { 25, 10, -2 }, { 171, 10, -2 }, { -12, 10, -2 }, { -85, 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 { 662578, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1753, 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, 5, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.03", "11 0.14", "12 -0.15", "13 -0.15", "14 0.17", "15 0.16", "16 0.14", "2 -0.54", "23 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "4 0.06", "5 0.14", "6 -0.17", "7 -0.03", "8 0.57" } }, { 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 { 16, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "6 2 4 5 6 7 8 rings", "6 3 10 12 13 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 23 } } }