PC-Compounds ::= { { id { id cid 61702819 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 13, 15, 8, 15, 7, 16, 14, 15, 12, 33, 34, 9, 10, 12, 8, 9, 11, 22, 11, 23, 24, 25, 26, 14, 17, 18, 21, 27, 28, 19, 29, 20, 30, 20, 31, 32, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 25296, 10, -4 }, { -1242, 10, -4 }, { -14202, 10, -4 }, { 10767, 10, -4 }, { -47552, 10, -4 }, { -37003, 10, -4 }, { -19529, 10, -4 }, { -13199, 10, -4 }, { -31431, 10, -4 }, { -30672, 10, -4 }, { -18769, 10, -4 }, { -49733, 10, -4 }, { 33463, 10, -4 }, { 23996, 10, -4 }, { 10285, 10, -4 }, { -10762, 10, -4 }, { 47255, 10, -4 }, { 28519, 10, -4 }, { 51463, 10, -4 }, { 42234, 10, -4 }, { 815, 10, -4 }, { -36405, 10, -4 }, { -34918, 10, -4 }, { -13895, 10, -4 }, { -5651, 10, -3 }, { -54937, 10, -4 }, { -7861, 10, -4 }, { -19435, 10, -4 }, { 54517, 10, -4 }, { 21395, 10, -4 }, { 62094, 10, -4 }, { 45693, 10, -4 }, { -56529, 10, -4 }, { -43853, 10, -4 }, { 3635, 10, -4 }, { 9518, 10, -4 }, { -1805, 10, -4 } }, y { { 7672, 10, -4 }, { 6254, 10, -4 }, { 21962, 10, -4 }, { -4234, 10, -4 }, { -21546, 10, -4 }, { -6569, 10, -4 }, { 9975, 10, -4 }, { 2036, 10, -4 }, { 5672, 10, -4 }, { -14508, 10, -4 }, { -10205, 10, -4 }, { -11165, 10, -4 }, { -44, 10, -3 }, { -6236, 10, -4 }, { 2905, 10, -4 }, { 23575, 10, -4 }, { -1593, 10, -4 }, { -13435, 10, -4 }, { -8769, 10, -4 }, { -14622, 10, -4 }, { 33269, 10, -4 }, { 11892, 10, -4 }, { -24059, 10, -4 }, { -16433, 10, -4 }, { -14954, 10, -4 }, { -2745, 10, -4 }, { 13987, 10, -4 }, { 27522, 10, -4 }, { 295, 10, -3 }, { -18045, 10, -4 }, { -978, 10, -3 }, { -20166, 10, -4 }, { -24243, 10, -4 }, { -29931, 10, -4 }, { 34845, 10, -4 }, { 29498, 10, -4 }, { 42924, 10, -4 } }, z { { 1882, 10, -3 }, { 17804, 10, -4 }, { -1406, 10, -4 }, { 1146, 10, -4 }, { -16245, 10, -4 }, { 106, 10, -4 }, { 2274, 10, -4 }, { 11837, 10, -4 }, { -3592, 10, -4 }, { 967, 10, -3 }, { 15535, 10, -4 }, { -6157, 10, -4 }, { 5983, 10, -4 }, { -2518, 10, -4 }, { 1215, 10, -3 }, { -15154, 10, -4 }, { 3607, 10, -4 }, { -13789, 10, -4 }, { -7618, 10, -4 }, { -16215, 10, -4 }, { -16235, 10, -4 }, { -10994, 10, -4 }, { 12649, 10, -4 }, { 22986, 10, -4 }, { 159, 10, -3 }, { -10871, 10, -4 }, { -19632, 10, -4 }, { -20554, 10, -4 }, { 10276, 10, -4 }, { -20572, 10, -4 }, { -964, 10, -3 }, { -24896, 10, -4 }, { -20254, 10, -4 }, { -11779, 10, -4 }, { -26683, 10, -4 }, { -10761, 10, -4 }, { -11784, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03AD82A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557442, 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 { 30518, 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 18040712511463656780", "11640471 11 16154555233961313132", "12236239 1 16370723720896486379", "12422481 6 13253688418054207236", "12553582 1 17967818240932980209", "12596602 18 14333124221394890171", "12633257 1 15051451682412861615", "12788726 201 17604140429060797185", "13103583 49 15913059750188755771", "13149001 5 17604992714044435451", "13544653 18 18060144266560972659", "14910302 57 18268427928318110046", "15375462 189 15339113537832775730", "15475509 8 18335986368568490533", "15849732 13 18339375072153596993", "15961568 22 18041846233419179556", "16752209 62 17531237327602515249", "17357779 13 18410848876096420949", "1813 80 18336543902203959677", "192875 21 16443347559544528452", "19862831 5 16732989729853156106", "200 152 17060337413864077755", "20261772 1 14333405636431248390", "20600515 1 18043512001481142401", "20645477 70 17917705833891548778", "20871999 31 18040711446817955117", "212916 134 10519988157976812117", "21713013 43 18200878370529420756", "22620623 9 18337664214300620453", "23402539 116 18186800257838297049", "235170 7 18339649941074538758", "23557571 272 18408317770402036352", "23559900 14 18042123313862870720", "2838139 119 13262664950973896407", "3268164 11 18114181891295237756", "3286 77 17704354389655308432", "465052 167 15553880130858906703", "5104073 3 16558472968398350050", "5895379 119 13194221408690484239", "6913067 236 18411410727002490034", "81228 2 18188210905724820305", "84936 31 17913761996951608409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 993, 10, -2 }, { 24, 10, -1 }, { 189, 10, -2 }, { 168, 10, -2 }, { 233, 10, -2 }, { 9, 10, -2 }, { -65, 10, -1 }, { -371, 10, -2 }, { -158, 10, -2 }, { -156, 10, -2 }, { 49, 10, -2 }, { -4, 10, -2 }, { 7, 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 { 883939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2323, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 19, 7, 18, 37, 40, 15, 43, 13, 27, 30, 39, 24, 25, 20, 5, 17, 35, 28, 41, 9, 22, 12, 2, 44, 33, 32, 29, 26, 38, 31, 23, 10, 34, 14, 11, 21, 42, 3, 4, 8, 36, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.41", "13 0.04", "14 0.23", "15 0.44", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.15", "20 -0.15", "22 0.15", "23 0.15", "24 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.36", "34 0.36", "4 -0.57", "5 -0.99", "6 -0.14", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 3 acceptor", "1 5 cation", "1 5 donor", "5 1 4 13 14 15 rings", "6 13 14 17 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 } } }