PC-Compound ::= { id { id cid 46948162 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 9, 13, 17, 26, 6, 16, 21, 17, 19, 34, 18, 8, 9, 12, 11, 13, 10, 14, 17, 16, 18, 15, 28, 29, 15, 30, 31, 32, 33, 20, 23, 22, 35, 36, 37, 38, 24, 26, 25, 39, 25, 40, 41, 27, 42, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 586, 10, -3 }, { -17495, 10, -4 }, { -66404, 10, -4 }, { 62497, 10, -4 }, { -18299, 10, -4 }, { 59705, 10, -4 }, { 24161, 10, -4 }, { 28123, 10, -4 }, { 10392, 10, -4 }, { 2536, 10, -4 }, { 4159, 10, -3 }, { 30679, 10, -4 }, { 1667, 10, -3 }, { 9224, 10, -4 }, { 23042, 10, -4 }, { 51983, 10, -4 }, { -11801, 10, -4 }, { 46921, 10, -4 }, { -32099, 10, -4 }, { -36643, 10, -4 }, { 75699, 10, -4 }, { -50233, 10, -4 }, { -41145, 10, -4 }, { -5928, 10, -3 }, { -54736, 10, -4 }, { -54978, 10, -4 }, { -45967, 10, -4 }, { 41406, 10, -4 }, { 14581, 10, -4 }, { 3715, 10, -4 }, { 27963, 10, -4 }, { 52813, 10, -4 }, { 42097, 10, -4 }, { -12567, 10, -4 }, { -29496, 10, -4 }, { 77712, 10, -4 }, { 82905, 10, -4 }, { 76131, 10, -4 }, { -38401, 10, -4 }, { -699, 10, -2 }, { -61788, 10, -4 }, { -40042, 10, -4 }, { -39423, 10, -4 }, { -52193, 10, -4 } }, y { { 3225, 10, -4 }, { -30744, 10, -4 }, { 26358, 10, -4 }, { 14083, 10, -4 }, { -8017, 10, -4 }, { 2282, 10, -3 }, { -8614, 10, -4 }, { 4681, 10, -4 }, { -8991, 10, -4 }, { -20343, 10, -4 }, { 9874, 10, -4 }, { -20355, 10, -4 }, { 11431, 10, -4 }, { -31903, 10, -4 }, { -31936, 10, -4 }, { 6098, 10, -4 }, { -20245, 10, -4 }, { 20201, 10, -4 }, { -4995, 10, -4 }, { 7903, 10, -4 }, { 13837, 10, -4 }, { 10875, 10, -4 }, { -14921, 10, -4 }, { 95, 10, -3 }, { -11948, 10, -4 }, { 2432, 10, -3 }, { 36356, 10, -4 }, { -2073, 10, -3 }, { 21585, 10, -4 }, { -41126, 10, -4 }, { -41085, 10, -4 }, { -1296, 10, -4 }, { 25968, 10, -4 }, { -162, 10, -4 }, { 15508, 10, -4 }, { 23651, 10, -4 }, { 11587, 10, -4 }, { 6142, 10, -4 }, { -25119, 10, -4 }, { 3088, 10, -4 }, { -19667, 10, -4 }, { 38445, 10, -4 }, { 34566, 10, -4 }, { 45035, 10, -4 } }, z { { 5437, 10, -4 }, { 5163, 10, -4 }, { -8746, 10, -4 }, { -2796, 10, -4 }, { -626, 10, -4 }, { 7027, 10, -4 }, { -504, 10, -4 }, { 2519, 10, -4 }, { 1443, 10, -4 }, { -47, 10, -3 }, { 1926, 10, -4 }, { -4664, 10, -4 }, { 6057, 10, -4 }, { -4605, 10, -4 }, { -6671, 10, -4 }, { -6223, 10, -4 }, { 1688, 10, -4 }, { 9871, 10, -4 }, { 413, 10, -4 }, { -2336, 10, -4 }, { -8625, 10, -4 }, { -1314, 10, -4 }, { 4182, 10, -4 }, { 2458, 10, -4 }, { 5206, 10, -4 }, { -4178, 10, -4 }, { -1633, 10, -4 }, { -6252, 10, -4 }, { 9116, 10, -4 }, { -6331, 10, -4 }, { -9872, 10, -4 }, { -14071, 10, -4 }, { 17641, 10, -4 }, { -3618, 10, -4 }, { -5388, 10, -4 }, { -12992, 10, -4 }, { -722, 10, -4 }, { -16371, 10, -4 }, { 6469, 10, -4 }, { 3348, 10, -4 }, { 8151, 10, -4 }, { -10573, 10, -4 }, { 6941, 10, -4 }, { 742, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5F4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 678227, 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 { 45776, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10 15 18202279213247940361", "10050765 1 18410575080553903774", "10369192 42 18411981317439045988", "10411042 1 17687744257054566230", "10816530 90 18339078315498695526", "10835480 77 18410859906068718365", "11497681 19 17823138922405590047", "12107183 9 18200047264604643354", "12293681 160 17821442448307865250", "12403259 415 18340479058667790027", "12422481 6 17704077295898875860", "12633257 1 15913321377904871831", "12769317 202 18187090550240558888", "13402501 40 18409449154718261385", "13540713 4 18340469145630661083", "14790565 3 18195244421678490964", "14931854 50 18040720315878611185", "15081414 286 18334001813623915721", "15183329 4 16226044496414842428", "15196674 1 18410856603169951643", "15927050 60 18337954485592834518", "15961568 22 18201719561344476117", "18608769 82 18265329522132190515", "19053607 189 18337686307196108217", "19611394 137 17771613565180064331", "20554085 129 17822308864056056690", "21033648 144 18334566946080431027", "21033648 29 17988633147551604707", "21279426 13 18261100894837338198", "21756936 100 18336836294486545975", "21859007 373 18262529100455111424", "22393880 68 17604439495964959606", "23559900 14 18120658200036878075", "23569914 152 17102262015864875916", "2747138 104 18129643220449495459", "2838139 119 18335708195851729830", "293599 30 18336263445081893506", "335352 9 18262232223994117774", "3411729 13 18342741844881354610", "4058900 60 18342450465599205266", "4073 2 18202558488832409715", "5104073 3 18200871885493028587", "5265222 85 18122335788740285828", "552612 73 18271526511109463726", "7288768 16 18131071537134517843", "7808743 9 18412549773540397331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 1766, 10, -2 }, { 397, 10, -2 }, { 82, 10, -2 }, { 207, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -1695, 10, -2 }, { 214, 10, -2 }, { -148, 10, -2 }, { 41, 10, -2 }, { 33, 10, -2 }, { -14, 10, -2 }, { 182, 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 { 1164438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 10, 39, 26, 43, 19, 8, 15, 13, 28, 25, 38, 24, 54, 62, 5, 50, 40, 42, 27, 61, 21, 51, 23, 55, 57, 46, 6, 12, 17, 29, 18, 49, 59, 45, 48, 22, 31, 58, 52, 7, 35, 3, 53, 34, 14, 56, 47, 9, 41, 37, 36, 16, 4, 30, 60, 11, 32, 33, 20, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.28", "10 0.09", "12 -0.15", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.3", "17 0.54", "18 0.14", "19 0.12", "2 -0.57", "20 -0.15", "21 0.26", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.42", "27 0.06", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "39 0.15", "4 0.31", "40 0.15", "41 0.15", "5 -0.55", "6 -0.71", "9 0.14" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 9 13 rings", "5 4 6 11 16 18 rings", "6 19 20 22 23 24 25 rings", "6 7 9 10 12 14 15 rings" } } }, count { heavy-atom 27, 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 4 } }