PC-Compounds ::= { { id { id cid 27187078 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 19, 7, 19, 30, 11, 13, 32, 8, 12, 7, 8, 10, 9, 13, 14, 16, 15, 28, 12, 17, 18, 15, 29, 31, 33, 34, 35, 21, 36, 22, 37, 20, 23, 24, 22, 38, 39, 25, 40, 26, 41, 27, 42, 27, 43, 44 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 { { 13064, 10, -4 }, { 3038, 10, -4 }, { 11828, 10, -4 }, { -8866, 10, -4 }, { -1738, 10, -4 }, { 20727, 10, -4 }, { 22733, 10, -4 }, { 719, 10, -3 }, { 3562, 10, -3 }, { 3161, 10, -3 }, { -18466, 10, -4 }, { -14727, 10, -4 }, { 4148, 10, -4 }, { 46503, 10, -4 }, { 44498, 10, -4 }, { 38094, 10, -4 }, { -3148, 10, -3 }, { -24286, 10, -4 }, { 2923, 10, -4 }, { -7548, 10, -4 }, { -40917, 10, -4 }, { -37325, 10, -4 }, { -13141, 10, -4 }, { -11767, 10, -4 }, { -22957, 10, -4 }, { -21581, 10, -4 }, { -27176, 10, -4 }, { 30218, 10, -4 }, { 56609, 10, -4 }, { 12521, 10, -4 }, { 52969, 10, -4 }, { -11547, 10, -4 }, { 488, 10, -2 }, { 33714, 10, -4 }, { 3384, 10, -3 }, { -34344, 10, -4 }, { -2164, 10, -3 }, { -51062, 10, -4 }, { -44682, 10, -4 }, { -9958, 10, -4 }, { -7833, 10, -4 }, { -27307, 10, -4 }, { -24914, 10, -4 }, { -34825, 10, -4 } }, y { { 25148, 10, -4 }, { -10009, 10, -4 }, { -12834, 10, -4 }, { 27234, 10, -4 }, { 13554, 10, -4 }, { 9637, 10, -4 }, { -4059, 10, -4 }, { 1527, 10, -3 }, { -903, 10, -3 }, { 18361, 10, -4 }, { 25194, 10, -4 }, { 18486, 10, -4 }, { 22953, 10, -4 }, { -308, 10, -4 }, { 13388, 10, -4 }, { -23649, 10, -4 }, { 29943, 10, -4 }, { 16559, 10, -4 }, { -15223, 10, -4 }, { -25408, 10, -4 }, { 2796, 10, -3 }, { 2128, 10, -3 }, { -32685, 10, -4 }, { -27699, 10, -4 }, { -42253, 10, -4 }, { -37266, 10, -4 }, { -44543, 10, -4 }, { 29071, 10, -4 }, { -4007, 10, -4 }, { -20377, 10, -4 }, { 20183, 10, -4 }, { 32302, 10, -4 }, { -25969, 10, -4 }, { -29419, 10, -4 }, { -27044, 10, -4 }, { 35181, 10, -4 }, { 11335, 10, -4 }, { 31622, 10, -4 }, { 19731, 10, -4 }, { -31093, 10, -4 }, { -2205, 10, -3 }, { -47925, 10, -4 }, { -39011, 10, -4 }, { -51984, 10, -4 } }, z { { -20729, 10, -4 }, { -1791, 10, -3 }, { 3704, 10, -4 }, { -1403, 10, -3 }, { 9377, 10, -4 }, { 2171, 10, -4 }, { 3897, 10, -4 }, { 108, 10, -4 }, { 5832, 10, -4 }, { 2377, 10, -4 }, { -4089, 10, -4 }, { 7554, 10, -4 }, { -12655, 10, -4 }, { 6038, 10, -4 }, { 4311, 10, -4 }, { 772, 10, -3 }, { -5833, 10, -4 }, { 1758, 10, -3 }, { -681, 10, -3 }, { -4054, 10, -4 }, { 4229, 10, -4 }, { 15929, 10, -4 }, { -14557, 10, -4 }, { 9041, 10, -4 }, { -11966, 10, -4 }, { 11634, 10, -4 }, { 113, 10, -3 }, { 1146, 10, -4 }, { 755, 10, -3 }, { 10501, 10, -4 }, { 4497, 10, -4 }, { -22416, 10, -4 }, { 7892, 10, -4 }, { -495, 10, -4 }, { 17221, 10, -4 }, { -14912, 10, -4 }, { 26741, 10, -4 }, { 2963, 10, -4 }, { 23769, 10, -4 }, { -24826, 10, -4 }, { 17447, 10, -4 }, { -20143, 10, -4 }, { 21823, 10, -4 }, { 3148, 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 "019ED78600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100923, 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 { 45703, 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 { "10064457 181 18343023255095952256", "104564 63 18197219359035619044", "114674 6 17616270087114926795", "11578080 2 17631150039977148682", "12156800 1 18122941786459689294", "12293681 160 16534001524118709108", "12422481 6 18194151606041601283", "12788726 201 17761788651338899148", "13134695 92 17476631452651002751", "138480 1 16971110658227642595", "13965767 371 17698203764559865595", "140371 6 17828203526180748554", "14863182 85 18050870830963326861", "14866123 147 18265319621974402754", "16728300 4 16596168448724451986", "17138139 8 17627185145244721805", "1979834 28 17977699457870213265", "20028762 73 17984406452523414519", "21033648 29 18123168140391437056", "21041028 32 17977946009823864894", "21133410 62 18117528831821443823", "21133410 90 17058376027909315627", "21197605 99 18411990135608284587", "21344244 78 17692807503277435019", "21583282 1 17751103357138099606", "21641784 216 17901111033848533452", "23419403 2 12000980692428550374", "283562 15 18049994795453600680", "3383291 50 17549821080464264718", "5309563 4 17043164966357418483", "6669772 16 17911233915388732950", "7471813 234 17694497452585749822", "81228 2 18264183946504975882", "9981440 41 15977723188606451944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52897, 10, -2 }, { 701, 10, -2 }, { 629, 10, -2 }, { 154, 10, -2 }, { 518, 10, -2 }, { 575, 10, -2 }, { 32, 10, -2 }, { -207, 10, -2 }, { -256, 10, -2 }, { -785, 10, -2 }, { 96, 10, -2 }, { -72, 10, -2 }, { -24, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1175951, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 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 "2010.05.05" }, value ivec { 2, 12, 9, 8, 14, 1, 10, 11, 4, 6, 13, 3, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 -0.15", "11 0.12", "12 0.18", "13 0.63", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.37", "31 0.15", "32 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.63", "6 0.09", "7 0.12", "8 0.36", "9 -0.14" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 11 12 17 18 21 22 rings", "6 20 23 24 25 26 27 rings", "6 4 5 8 11 12 13 rings", "6 6 7 9 10 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 10 } } }