PC-Compound ::= { id { id cid 2755389 }, 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 }, element { s, o, o, o, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 21, 14, 20, 12, 19, 23, 14, 7, 9, 12, 11, 9, 26, 27, 10, 11, 14, 13, 15, 16, 17, 24, 18, 25, 19, 28, 19, 29, 22, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -16584, 10, -4 }, { -44622, 10, -4 }, { 4588, 10, -4 }, { 61324, 10, -4 }, { -44439, 10, -4 }, { -3662, 10, -4 }, { -166, 10, -3 }, { -214, 10, -2 }, { -17045, 10, -4 }, { -23951, 10, -4 }, { -13973, 10, -4 }, { 7223, 10, -4 }, { 21432, 10, -4 }, { -38226, 10, -4 }, { 28483, 10, -4 }, { 27783, 10, -4 }, { 41889, 10, -4 }, { 41189, 10, -4 }, { 48241, 10, -4 }, { -58932, 10, -4 }, { -1716, 10, -4 }, { -63881, 10, -4 }, { 67941, 10, -4 }, { 23615, 10, -4 }, { 22376, 10, -4 }, { -15105, 10, -4 }, { -31282, 10, -4 }, { 46766, 10, -4 }, { 46084, 10, -4 }, { -62292, 10, -4 }, { -62806, 10, -4 }, { -682, 10, -4 }, { -2677, 10, -4 }, { 722, 10, -3 }, { -74806, 10, -4 }, { -60416, 10, -4 }, { -5991, 10, -3 }, { 68427, 10, -4 }, { 63451, 10, -4 }, { 78255, 10, -4 } }, y { { 31712, 10, -4 }, { -6017, 10, -4 }, { -24706, 10, -4 }, { 2619, 10, -4 }, { 16903, 10, -4 }, { -3933, 10, -4 }, { 9376, 10, -4 }, { -19854, 10, -4 }, { -7122, 10, -4 }, { 4716, 10, -4 }, { 14509, 10, -4 }, { -12739, 10, -4 }, { -8695, 10, -4 }, { 6091, 10, -4 }, { -6062, 10, -4 }, { -7519, 10, -4 }, { -2253, 10, -4 }, { -3712, 10, -4 }, { -1078, 10, -4 }, { -596, 10, -3 }, { 38773, 10, -4 }, { -20192, 10, -4 }, { 5142, 10, -4 }, { -695, 10, -3 }, { -9547, 10, -4 }, { -27792, 10, -4 }, { -22136, 10, -4 }, { -36, 10, -3 }, { -2815, 10, -4 }, { 47, 10, -4 }, { -1603, 10, -4 }, { 35064, 10, -4 }, { 49659, 10, -4 }, { 36218, 10, -4 }, { -2052, 10, -3 }, { -26352, 10, -4 }, { -24728, 10, -4 }, { -3867, 10, -4 }, { 13606, 10, -4 }, { 7957, 10, -4 } }, z { { -3396, 10, -4 }, { 953, 10, -4 }, { 481, 10, -4 }, { -2702, 10, -4 }, { -1176, 10, -4 }, { -397, 10, -4 }, { -1806, 10, -4 }, { 1454, 10, -4 }, { 193, 10, -4 }, { -653, 10, -4 }, { -1864, 10, -4 }, { -188, 10, -4 }, { -855, 10, -4 }, { -354, 10, -4 }, { 10888, 10, -4 }, { -13218, 10, -4 }, { 10267, 10, -4 }, { -13837, 10, -4 }, { -2095, 10, -4 }, { 1361, 10, -4 }, { 4432, 10, -4 }, { 2824, 10, -4 }, { 9686, 10, -4 }, { 20566, 10, -4 }, { -22426, 10, -4 }, { 2024, 10, -4 }, { 1914, 10, -4 }, { 19769, 10, -4 }, { -23497, 10, -4 }, { 9882, 10, -4 }, { -7913, 10, -4 }, { 14664, 10, -4 }, { 4726, 10, -4 }, { -1326, 10, -4 }, { 317, 10, -3 }, { -5539, 10, -4 }, { 11966, 10, -4 }, { 15896, 10, -4 }, { 14994, 10, -4 }, { 7326, 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 "002A0B3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 61044, 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 { 45671, 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 18195246620580667556", "10670039 82 18263658277469116508", "11963148 33 18335697282441376299", "12107183 9 17396124743804626426", "12166972 35 17749110006496303444", "12236239 1 17676486129805315770", "12390115 104 18128828434176166689", "12516196 113 18412547630420138723", "12596602 18 17603579708569767504", "12730499 353 17632580448786536590", "12788726 201 18261108539372593337", "12916748 109 18411139117718509062", "13140716 1 18336832012567539145", "13402501 40 18272644662990834272", "13533116 47 17458336412958152234", "13782708 43 17773890717974928598", "13862211 1 18408040736737910219", "13914758 101 15357966833549148951", "13965767 371 17319580068557700356", "14787075 74 18113622296154379643", "15183329 4 11600007626657406283", "15196674 1 18337391526589555351", "15927050 60 17620196872165290205", "17492 89 18192145989042350634", "18336668 15 18113619010293817805", "20028762 73 18129663140450285695", "20510252 161 18269274560476492128", "20715895 44 17318998448065088653", "21033648 29 17489576845459611395", "21049683 271 18116160042196135189", "21267235 1 18409737287432194947", "21315764 268 18408315584975904012", "2260408 40 17344100492307073059", "2297311 6 18341341015158253540", "23402539 116 18410851053518213694", "23557571 272 18343024359208209892", "23558518 356 17829050909895181947", "23559900 14 17835233446292731598", "26918003 58 14707212114948203110", "283562 15 18337111159993826281", "34797466 226 17988656232990473012", "34934 24 18265608793784773149", "3633792 109 16588572124640606019", "469060 322 18338529542383213721", "474229 33 18408041814437234323", "5104073 3 18265056834104394131", "5486654 2 18408044013423365303", "9981440 41 18188211992161460490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43876, 10, -2 }, { 1409, 10, -2 }, { 288, 10, -2 }, { 94, 10, -2 }, { 323, 10, -2 }, { 314, 10, -2 }, { -9, 10, -2 }, { -4, 10, 0 }, { 183, 10, -2 }, { -307, 10, -2 }, { 16, 10, -2 }, { 123, 10, -2 }, { -6, 10, -2 }, { 63, 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 { 915576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2529, 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, 47, 92, 2, 94, 49, 30, 82, 89, 18, 16, 37, 84, 25, 86, 85, 98, 83, 27, 17, 28, 81, 93, 52, 99, 58, 33, 100, 75, 80, 71, 31, 7, 97, 10, 26, 96, 74, 38, 65, 19, 44, 35, 15, 90, 55, 64, 45, 69, 3, 24, 63, 36, 66, 59, 29, 46, 42, 95, 91, 67, 72, 54, 60, 77, 32, 88, 87, 5, 12, 73, 4, 50, 9, 40, 53, 39, 62, 13, 76, 43, 70, 21, 61, 51, 22, 56, 57, 78, 48, 41, 34, 11, 20, 79, 14, 68, 8, 6, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.28", "10 -0.09", "11 0.34", "12 0.49", "13 0.09", "14 0.81", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.43", "20 0.28", "21 0.23", "23 0.28", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.57", "4 -0.36", "5 -0.57", "6 0.56", "7 -0.71", "8 -0.88", "9 -0.07" } }, { 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 { 7, 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 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "5 6 7 9 10 11 rings", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 23, 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 } }