PC-Compounds ::= { { id { id cid 659413 }, 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, 36 }, element { o, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 8, 13, 21, 24, 10, 18, 27, 12, 7, 8, 12, 10, 13, 9, 11, 16, 14, 13, 17, 15, 15, 25, 26, 19, 28, 20, 29, 21, 30, 31, 20, 32, 33, 22, 23, 34, 24, 35, 36 }, order { single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 351, 10, -2 }, { -2685, 10, -4 }, { -44583, 10, -4 }, { -20801, 10, -4 }, { 27211, 10, -4 }, { 14137, 10, -4 }, { 3646, 10, -4 }, { 26909, 10, -4 }, { 3128, 10, -3 }, { -8567, 10, -4 }, { 20914, 10, -4 }, { 14292, 10, -4 }, { 6418, 10, -4 }, { -9266, 10, -4 }, { 2052, 10, -4 }, { 44625, 10, -4 }, { 24094, 10, -4 }, { -33505, 10, -4 }, { 47693, 10, -4 }, { 3751, 10, -3 }, { -44604, 10, -4 }, { -54762, 10, -4 }, { -61847, 10, -4 }, { -55261, 10, -4 }, { -18897, 10, -4 }, { 1149, 10, -4 }, { -2026, 10, -3 }, { 52674, 10, -4 }, { 16373, 10, -4 }, { -34594, 10, -4 }, { -34823, 10, -4 }, { 5808, 10, -3 }, { 40071, 10, -4 }, { -56981, 10, -4 }, { -70651, 10, -4 }, { -56821, 10, -4 } }, y { { 1914, 10, -3 }, { -1884, 10, -3 }, { -8644, 10, -4 }, { 3532, 10, -4 }, { 30843, 10, -4 }, { 12711, 10, -4 }, { 3833, 10, -4 }, { 8348, 10, -4 }, { -537, 10, -3 }, { 10677, 10, -4 }, { -15096, 10, -4 }, { 26853, 10, -4 }, { -10693, 10, -4 }, { 25084, 10, -4 }, { 33776, 10, -4 }, { -9342, 10, -4 }, { -28669, 10, -4 }, { 10019, 10, -4 }, { -22958, 10, -4 }, { -32544, 10, -4 }, { -124, 10, -4 }, { -2374, 10, -4 }, { -13357, 10, -4 }, { -16804, 10, -4 }, { 30173, 10, -4 }, { 4455, 10, -3 }, { -6589, 10, -4 }, { -2055, 10, -4 }, { -36297, 10, -4 }, { 16393, 10, -4 }, { 16228, 10, -4 }, { -26147, 10, -4 }, { -43102, 10, -4 }, { 3041, 10, -4 }, { -1816, 10, -3 }, { -24411, 10, -4 } }, z { { 628, 10, -4 }, { -969, 10, -4 }, { 9569, 10, -4 }, { -686, 10, -4 }, { 79, 10, -3 }, { 128, 10, -4 }, { -265, 10, -4 }, { 226, 10, -4 }, { -45, 10, -4 }, { -295, 10, -4 }, { -458, 10, -4 }, { 482, 10, -4 }, { -586, 10, -4 }, { 53, 10, -4 }, { 455, 10, -4 }, { 74, 10, -4 }, { -743, 10, -4 }, { -744, 10, -4 }, { -216, 10, -4 }, { -623, 10, -4 }, { -824, 10, -4 }, { -9463, 10, -4 }, { -4031, 10, -4 }, { 7541, 10, -4 }, { 7, 10, -4 }, { 704, 10, -4 }, { -981, 10, -4 }, { 388, 10, -4 }, { -1059, 10, -4 }, { -9603, 10, -4 }, { 8203, 10, -4 }, { -126, 10, -4 }, { -845, 10, -4 }, { -18544, 10, -4 }, { -8048, 10, -4 }, { 1505, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000A0FD500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80156, 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 { 51021, 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 { "10411042 1 18339079264185190878", "10622 236 17629454623260439895", "10693767 8 18202292402997658822", "10967382 1 18411136952933802484", "1100329 8 18410852209234135786", "11719270 70 18265889336416594240", "11963148 33 18191017000932787418", "12107183 9 18126577721880536913", "12236239 1 17775287201253330861", "12293681 25 17823718506043857035", "12403259 226 18336261232804678932", "12422481 6 17059492907308624631", "13009979 54 17917159281759305841", "13140716 1 18053093210441140064", "13533116 47 18342738568153045427", "13544653 18 18335427829081920567", "138480 1 18410856564235930912", "13862211 1 18410290268529372818", "13955234 65 18270678808660914049", "14767858 380 18263098686132466150", "14787075 74 18187655656721450826", "14790565 3 17615976942216934572", "14866123 147 17907299854136002361", "15042514 8 17834673799654308042", "15196674 1 18410855447697167917", "15352361 1 18338235968757422835", "15927050 60 18053383490269261846", "17492 89 18339641144295772307", "19591789 44 18410855430068671999", "20028762 73 18202278104651318007", "20645477 70 18334571382353970641", "21033650 10 16298943148671906917", "21197605 99 17977671136597640371", "21267235 1 18412550889894517886", "21279426 13 18261949662026788285", "21478907 32 18338797793292567889", "221357 26 18334852801970723815", "221490 88 18408886209238921461", "22182313 1 18263902415551752828", "22393880 68 17967802826696248663", "23559900 14 18408595960182179753", "239999 70 17967810604169969465", "3004659 81 18113898238949566159", "314194 84 18342455989148349319", "335352 9 18194682558257110165", "33824 294 18338233881071183089", "3421961 26 18411980273487640313", "34797466 226 16515973674340393917", "3882209 13 17108151661885698691", "4015057 19 18338508742800207483", "4073 2 18114748235116861291", "46194498 28 17604146038504305941", "465052 167 18343305855185198550", "5104073 3 18271805670714102361", "5309563 4 18340205185150106239", "59755656 215 18336830887629096460", "6669772 16 18196660820441600324", "7970288 3 18266736883355810311", "9709674 26 18261677077632419243", "9777508 108 16829242373476739641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 1173, 10, -2 }, { 394, 10, -2 }, { 7, 10, -1 }, { 168, 10, -1 }, { 137, 10, -2 }, { -1, 10, -2 }, { -943, 10, -2 }, { 28, 10, -2 }, { -384, 10, -2 }, { -11, 10, -2 }, { 52, 10, -2 }, { -11, 10, -2 }, { 38, 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 { 1070256, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2429, 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 { 1, 13, 3, 6, 2, 12, 10, 4, 14, 5, 7, 9, 11, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.02", "10 0.1", "11 0.09", "12 0.29", "13 0.4", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.55", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.04", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.87", "5 -0.41", "7 0.09", "8 0.09", "9 0.05" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 6 8 12 rings", "5 3 21 22 23 24 rings", "6 6 7 10 12 14 15 rings", "6 6 7 8 9 11 13 rings", "6 9 11 16 17 19 20 rings" } } }, count { heavy-atom 24, 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 3 } } }