PC-Compounds ::= { { id { id cid 4273754 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { o, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 3, 4, 7, 5, 10, 6, 11, 6, 9, 12, 8, 26, 27, 17, 28, 29, 13, 30, 31, 32, 14, 33, 16, 34, 15, 19, 16, 35, 18, 20, 36, 37, 38, 39, 21, 23, 22, 40, 24, 41, 22, 42, 43, 25, 44, 25, 45, 46 }, order { double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -4079, 10, -4 }, { 29389, 10, -4 }, { 20373, 10, -4 }, { 22892, 10, -4 }, { 8158, 10, -4 }, { 9275, 10, -4 }, { 43697, 10, -4 }, { 47838, 10, -4 }, { -4292, 10, -4 }, { 24586, 10, -4 }, { 27977, 10, -4 }, { 272, 10, -4 }, { -17179, 10, -4 }, { 18858, 10, -4 }, { -25107, 10, -4 }, { 5215, 10, -4 }, { 62856, 10, -4 }, { -37494, 10, -4 }, { -21402, 10, -4 }, { -21015, 10, -4 }, { -41589, 10, -4 }, { -33584, 10, -4 }, { -45424, 10, -4 }, { -2902, 10, -3 }, { -41201, 10, -4 }, { 48625, 10, -4 }, { 46893, 10, -4 }, { 44821, 10, -4 }, { 42702, 10, -4 }, { 17808, 10, -4 }, { 34511, 10, -4 }, { 24551, 10, -4 }, { 38566, 10, -4 }, { -10411, 10, -4 }, { 22478, 10, -4 }, { -1678, 10, -4 }, { 68282, 10, -4 }, { 65628, 10, -4 }, { 6614, 10, -3 }, { -15277, 10, -4 }, { -11589, 10, -4 }, { -51072, 10, -4 }, { -36865, 10, -4 }, { -54982, 10, -4 }, { -25742, 10, -4 }, { -47427, 10, -4 } }, y { { -25849, 10, -4 }, { -2047, 10, -4 }, { -12003, 10, -4 }, { 10022, 10, -4 }, { -6161, 10, -4 }, { 7584, 10, -4 }, { -3918, 10, -4 }, { -697, 10, -3 }, { -13618, 10, -4 }, { -26059, 10, -4 }, { 2278, 10, -3 }, { 18393, 10, -4 }, { -6759, 10, -4 }, { 33348, 10, -4 }, { -5154, 10, -4 }, { 31212, 10, -4 }, { -9015, 10, -4 }, { 1612, 10, -4 }, { -1765, 10, -4 }, { -10114, 10, -4 }, { 6571, 10, -4 }, { 4885, 10, -4 }, { 3219, 10, -4 }, { -8425, 10, -4 }, { -1771, 10, -4 }, { 5215, 10, -4 }, { -11783, 10, -4 }, { 1244, 10, -4 }, { -15952, 10, -4 }, { -329, 10, -2 }, { -28313, 10, -4 }, { -28633, 10, -4 }, { 24568, 10, -4 }, { 17446, 10, -4 }, { 43384, 10, -4 }, { 39591, 10, -4 }, { -56, 10, -4 }, { -11162, 10, -4 }, { -17415, 10, -4 }, { -2997, 10, -4 }, { -15387, 10, -4 }, { 11805, 10, -4 }, { 8773, 10, -4 }, { 8386, 10, -4 }, { -1231, 10, -3 }, { -46, 10, -3 } }, z { { 10457, 10, -4 }, { 2923, 10, -4 }, { 5575, 10, -4 }, { 1633, 10, -4 }, { 5953, 10, -4 }, { 3543, 10, -4 }, { 1653, 10, -4 }, { -12725, 10, -4 }, { 8568, 10, -4 }, { 7447, 10, -4 }, { -1052, 10, -4 }, { 2739, 10, -4 }, { 8849, 10, -4 }, { -1803, 10, -4 }, { -2632, 10, -4 }, { 61, 10, -4 }, { -13845, 10, -4 }, { -1595, 10, -4 }, { 21174, 10, -4 }, { -15118, 10, -4 }, { 10891, 10, -4 }, { 22193, 10, -4 }, { -13074, 10, -4 }, { -26418, 10, -4 }, { -25399, 10, -4 }, { 5181, 10, -4 }, { 8567, 10, -4 }, { -19336, 10, -4 }, { -16351, 10, -4 }, { 2242, 10, -4 }, { 3479, 10, -4 }, { 18089, 10, -4 }, { -2568, 10, -4 }, { 4081, 10, -4 }, { -3885, 10, -4 }, { -574, 10, -4 }, { -10663, 10, -4 }, { -24213, 10, -4 }, { -764, 10, -3 }, { 30073, 10, -4 }, { -16363, 10, -4 }, { 1192, 10, -3 }, { 31789, 10, -4 }, { -12511, 10, -4 }, { -36017, 10, -4 }, { -34201, 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 "0041365A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 702952, 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 { 3564, 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 { "10165383 225 17385735664354654851", "10366900 7 17603859010129209789", "10369192 42 17103715561742573092", "10906281 52 18266746969004222520", "11578080 2 16516253898927914923", "11640471 11 17988935508627410353", "11725454 13 16880157188388958975", "11796584 16 15626230070050929302", "12236239 1 17917714600025138881", "12403259 415 17822007644782194125", "12553582 1 18409169883618585690", "12596599 1 18200868573387427879", "12969540 114 18260830414760672654", "13009979 54 17632577188457491615", "13134695 92 18262223435631199734", "13140716 1 18263651834769914882", "13583140 156 16661470956447533496", "13726171 33 15647330780192825004", "13782708 43 17385448725890011283", "13911987 19 18187090529167096942", "14347329 18 16733532828262273940", "14790565 3 18191612829351300928", "15849732 13 17916880027797664601", "16945 1 18334858329292875706", "17357779 13 18335140865058293628", "1813 80 18200326433099097348", "18186145 218 18334288807596366451", "18219364 16 18041557065559169401", "21033648 29 17531239590934339773", "21792961 116 17603874356279869922", "221357 26 18262501621016669541", "22182313 1 18046068426376917168", "23402539 116 18342465803148627114", "23493267 7 16081360852068485089", "23536364 44 18117836604106908196", "23557571 272 14548738417726666587", "23559900 14 18338247080634630116", "23569914 2 15361042356798592134", "238 59 18043782438502275527", "2748010 2 18046071729212010178", "350125 39 17973459980765440378", "474 4 18338508771947314793", "57100710 210 15410887474734095213", "57527295 17 18041826330038750815", "6438718 38 17983300326630152489", "7808743 9 15430028834223470871", "9849439 229 14781761104041145951", "9981440 41 16978123884239447736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 50364, 10, -2 }, { 976, 10, -2 }, { 27, 10, -1 }, { 206, 10, -2 }, { 618, 10, -2 }, { 19, 10, -1 }, { -69, 10, -2 }, { -217, 10, -2 }, { -459, 10, -2 }, { 243, 10, -2 }, { 17, 10, -2 }, { -279, 10, -2 }, { -69, 10, -2 }, { -65, 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 { 1124611, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 28, 29, 3, 7, 30, 18, 22, 24, 25, 13, 9, 15, 20, 21, 27, 5, 2, 19, 17, 8, 16, 6, 10, 23, 12, 11, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.18", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "16 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.33", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.09", "7 0.26", "9 0.57" } }, { 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 { 4, 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 1 acceptor", "1 17 hydrophobe", "1 2 cation", "5 2 3 4 5 6 rings", "6 13 15 18 19 21 22 rings", "6 15 18 20 23 24 25 rings", "6 4 6 11 12 14 16 rings" } } }, count { heavy-atom 25, 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 1 } } }