PC-Compounds ::= { { id { id cid 71122 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 9, 11, 11, 12, 16, 12, 16, 26, 16, 29, 30, 8, 10, 11, 12, 9, 17, 18, 13, 19, 14, 20, 21, 22, 23, 24, 15, 25, 27, 28 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 13, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { -27239, 10, -4 }, { -16127, 10, -4 }, { 9681, 10, -4 }, { 36679, 10, -4 }, { 18455, 10, -4 }, { 39616, 10, -4 }, { -5091, 10, -4 }, { -933, 10, -3 }, { -24446, 10, -4 }, { -4461, 10, -4 }, { -16382, 10, -4 }, { 8305, 10, -4 }, { -30959, 10, -4 }, { -1367, 10, -4 }, { -9279, 10, -4 }, { 31945, 10, -4 }, { -5554, 10, -4 }, { -5782, 10, -4 }, { -28627, 10, -4 }, { -14073, 10, -4 }, { 2957, 10, -4 }, { -41828, 10, -4 }, { -28708, 10, -4 }, { -27612, 10, -4 }, { 8056, 10, -4 }, { 16059, 10, -4 }, { -6379, 10, -4 }, { -18719, 10, -4 }, { 49626, 10, -4 }, { 35525, 10, -4 } }, y { { 4955, 10, -4 }, { -1123, 10, -3 }, { -523, 10, -4 }, { 477, 10, -3 }, { 4175, 10, -4 }, { 8738, 10, -4 }, { 244, 10, -4 }, { 1384, 10, -3 }, { 13183, 10, -4 }, { -10471, 10, -4 }, { -2879, 10, -4 }, { 1153, 10, -4 }, { 26775, 10, -4 }, { -23908, 10, -4 }, { -34613, 10, -4 }, { 5792, 10, -4 }, { 21865, 10, -4 }, { 15935, 10, -4 }, { 8229, 10, -4 }, { -10962, 10, -4 }, { -8254, 10, -4 }, { 25696, 10, -4 }, { 33368, 10, -4 }, { 31595, 10, -4 }, { -25194, 10, -4 }, { 5841, 10, -4 }, { -44146, 10, -4 }, { -34084, 10, -4 }, { 10196, 10, -4 }, { 9521, 10, -4 } }, z { { -5102, 10, -4 }, { -16879, 10, -4 }, { -17176, 10, -4 }, { -10631, 10, -4 }, { 3964, 10, -4 }, { 11809, 10, -4 }, { 1593, 10, -4 }, { 6943, 10, -4 }, { 6294, 10, -4 }, { 12452, 10, -4 }, { -7961, 10, -4 }, { -509, 10, -3 }, { 4534, 10, -4 }, { 6628, 10, -4 }, { 7952, 10, -4 }, { 671, 10, -4 }, { 461, 10, -4 }, { 17092, 10, -4 }, { 15134, 10, -4 }, { 17751, 10, -4 }, { 20202, 10, -4 }, { 3723, 10, -4 }, { 12968, 10, -4 }, { -4718, 10, -4 }, { 1366, 10, -4 }, { 13688, 10, -4 }, { 3669, 10, -4 }, { 13259, 10, -4 }, { 11048, 10, -4 }, { 21058, 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 "000115D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 336352, 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 { 35578, 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 { "12532896 13 18340771455144597057", "13024252 1 12829474978731717487", "14713566 1 18043231629983712371", "14817 1 15689765345146093647", "15309172 13 17749393641493195840", "15775835 57 18268995288965801257", "15906896 17 18340494455714031183", "16945 1 18337953505584630914", "18186145 218 18337112241977405708", "19765921 60 18271524174404914681", "19873495 37 18342460305310764061", "20524608 308 18338244854971067786", "20645476 183 18188791495045265084", "20653085 51 17917718989070550840", "21339142 149 18270674384865281962", "21524375 3 18127416652698151121", "23402539 116 18341038731281252151", "23419403 2 17269468034819558923", "23559900 14 17203325573390251376", "298252 57 17774720853405804509", "305870 269 18191308178208139473", "3071541 236 18334573594103898706", "3250762 1 17111552945175754903", "5706482 22 18334851706068189787", "68419 9 17840832271507613703", "6992083 37 17749387100569240636", "7364860 26 17834116338373178979", "74978 22 18261396706309400604", "81228 2 18044946915388886386", "81539 233 18117845395688957313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29583, 10, -2 }, { 498, 10, -2 }, { 28, 10, -1 }, { 133, 10, -2 }, { 43, 10, -1 }, { 26, 10, -1 }, { 38, 10, -2 }, { -424, 10, -2 }, { -31, 10, -2 }, { -194, 10, -2 }, { -108, 10, -2 }, { 16, 10, -2 }, { 2, 10, -1 }, { -28, 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 { 609572, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1707, 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, 86, 29, 81, 60, 75, 61, 42, 83, 22, 40, 77, 20, 28, 64, 18, 57, 8, 53, 37, 73, 48, 88, 78, 84, 45, 89, 6, 79, 54, 66, 52, 15, 85, 3, 80, 43, 56, 10, 82, 68, 76, 65, 67, 27, 47, 32, 70, 26, 59, 49, 69, 4, 12, 58, 46, 19, 31, 25, 14, 17, 71, 30, 87, 62, 51, 74, 13, 2, 44, 16, 72, 41, 24, 55, 11, 35, 5, 21, 36, 23, 38, 63, 34, 9, 7, 33, 50, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "10 0.14", "11 0.66", "12 0.57", "14 -0.29", "15 -0.3", "16 0.69", "2 -0.57", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.37", "4 -0.57", "5 -0.49", "6 -0.8", "7 0.12", "9 0.28" } }, { 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 { 58, 10, -1 } }, { 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 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 7 8 9 11 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }