PC-Compounds ::= { { id { id cid 69591923 }, 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, 45, 46, 47 }, element { o, n, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 6, 7, 10, 8, 9, 34, 15, 17, 18, 14, 18, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 13, 12, 35, 14, 15, 16, 36, 16, 37, 19, 38, 39, 20, 21, 22, 40, 41, 42, 23, 43, 24, 44, 25, 45, 25, 46, 47 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, 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, 45, 46, 47 }, conformers { { x { { -5925, 10, -4 }, { 40768, 10, -4 }, { 66284, 10, -4 }, { -19001, 10, -4 }, { -9022, 10, -4 }, { 41998, 10, -4 }, { 53015, 10, -4 }, { 54104, 10, -4 }, { 64734, 10, -4 }, { 28292, 10, -4 }, { 17214, 10, -4 }, { 4766, 10, -4 }, { 26947, 10, -4 }, { 3297, 10, -4 }, { -7104, 10, -4 }, { 14508, 10, -4 }, { -31097, 10, -4 }, { -19335, 10, -4 }, { -40198, 10, -4 }, { -32534, 10, -4 }, { -532, 10, -2 }, { -3565, 10, -3 }, { -61654, 10, -4 }, { -44102, 10, -4 }, { -57105, 10, -4 }, { 43019, 10, -4 }, { 33098, 10, -4 }, { 51754, 10, -4 }, { 55353, 10, -4 }, { 55461, 10, -4 }, { 52349, 10, -4 }, { 63309, 10, -4 }, { 7395, 10, -3 }, { 74117, 10, -4 }, { 18299, 10, -4 }, { 35327, 10, -4 }, { 13599, 10, -4 }, { -36198, 10, -4 }, { -28465, 10, -4 }, { -38945, 10, -4 }, { -30786, 10, -4 }, { -37585, 10, -4 }, { -56915, 10, -4 }, { -25596, 10, -4 }, { -71781, 10, -4 }, { -40568, 10, -4 }, { -63688, 10, -4 } }, y { { -11363, 10, -4 }, { -2234, 10, -4 }, { -15017, 10, -4 }, { 6303, 10, -4 }, { 23218, 10, -4 }, { -15941, 10, -4 }, { 5832, 10, -4 }, { -22913, 10, -4 }, { -192, 10, -3 }, { 4042, 10, -4 }, { -1531, 10, -4 }, { 4795, 10, -4 }, { 1586, 10, -3 }, { 16647, 10, -4 }, { -949, 10, -4 }, { 22127, 10, -4 }, { 1134, 10, -4 }, { 1805, 10, -3 }, { -5622, 10, -4 }, { 25269, 10, -4 }, { -921, 10, -4 }, { -16602, 10, -4 }, { -72, 10, -2 }, { -22882, 10, -4 }, { -18181, 10, -4 }, { -15602, 10, -4 }, { -21938, 10, -4 }, { 15096, 10, -4 }, { 8547, 10, -4 }, { -32681, 10, -4 }, { -24762, 10, -4 }, { -3134, 10, -4 }, { 3837, 10, -4 }, { -1992, 10, -3 }, { -10672, 10, -4 }, { 20407, 10, -4 }, { 31328, 10, -4 }, { 9233, 10, -4 }, { -617, 10, -3 }, { 1998, 10, -3 }, { 3528, 10, -3 }, { 26557, 10, -4 }, { 7588, 10, -4 }, { -20479, 10, -4 }, { -3547, 10, -4 }, { -31444, 10, -4 }, { -23074, 10, -4 } }, z { { 16641, 10, -4 }, { -993, 10, -4 }, { -1686, 10, -4 }, { 8577, 10, -4 }, { -4832, 10, -4 }, { -6134, 10, -4 }, { -1395, 10, -4 }, { 64, 10, -4 }, { 4621, 10, -4 }, { -1884, 10, -4 }, { 4487, 10, -4 }, { 3554, 10, -4 }, { -9138, 10, -4 }, { -3698, 10, -4 }, { 10241, 10, -4 }, { -10038, 10, -4 }, { 14962, 10, -4 }, { 1088, 10, -4 }, { 5116, 10, -4 }, { -246, 10, -4 }, { 3268, 10, -4 }, { -2184, 10, -4 }, { -588, 10, -3 }, { -11332, 10, -4 }, { -1318, 10, -3 }, { -17058, 10, -4 }, { -3912, 10, -4 }, { 4346, 10, -4 }, { -11769, 10, -4 }, { -4703, 10, -4 }, { 10737, 10, -4 }, { 15434, 10, -4 }, { 3234, 10, -4 }, { 2623, 10, -4 }, { 10271, 10, -4 }, { -14342, 10, -4 }, { -15763, 10, -4 }, { 20265, 10, -4 }, { 22714, 10, -4 }, { -7322, 10, -4 }, { -4342, 10, -4 }, { 933, 10, -3 }, { 8913, 10, -4 }, { -841, 10, -4 }, { -7311, 10, -4 }, { -17003, 10, -4 }, { -20298, 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 "0425E37300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 806514, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40629, 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 { "10 15 14189570841153559226", "106641 1 11887668503399679463", "10670039 82 15140946349572079703", "10693767 8 18336817676062391027", "11393246 34 18199470970108705270", "11524674 6 16271924913576757831", "11796584 16 17560808757609592359", "12236239 1 18272090517250403275", "12403259 118 14908190745920001387", "12555020 224 18040437719556350691", "12596602 18 17275108314985285946", "12633257 1 15195000626073690959", "12760667 363 18412263939382851623", "13288520 33 18202565081680587465", "13533116 47 18411983606920585488", "13583140 156 16773227388637545672", "13782708 43 18130787833233271530", "13862211 1 18187365407326735514", "13885169 86 10951754314253415138", "14251751 18 18201999936518940366", "14347332 77 18408882901939913260", "14508225 48 17967533479985074277", "1454969 45 18336833082884736700", "14955137 171 13038907776163553162", "15163728 17 13551459320845135899", "15183329 4 16443339866799048124", "15188451 53 17917989481741889687", "15420108 30 17832706768967884497", "15728490 51 18130503132978474694", "17492 89 17908981351244805735", "17857418 61 18342177773614096366", "18222031 100 18334010597359355360", "19958102 18 17168142300254307066", "200 152 18408605885566744737", "20028762 73 18344145886981387510", "21033648 29 10954041311602997158", "21236236 1 18335140847704364129", "21267235 1 18260837012109767617", "21637258 2 17632289103800432031", "22224240 67 11743840270552235877", "22393880 68 17968645056518537965", "23198884 109 12685090393338197065", "23402539 116 18333733515585588153", "23522609 53 18125192452540132088", "23536364 44 17895180083423253221", "23559900 14 18042690674726969736", "23622692 118 18411135844320803837", "255183 313 17914357701254102929", "2838139 119 12540693738596445095", "29717793 49 18187367631914072884", "3004659 81 18261384585700571239", "3009799 131 17748821942934063612", "38570 142 8934725534591862884", "397830 11 17846201277360048800", "4015057 19 18114471161743663776", "439807 62 18126845130908477071", "463206 1 18341897441167719455", "559249 180 18343302566163129695", "5924683 9 18343304742936160241", "5969126 39 18260824874200282692", "59755656 215 18040432170506128898", "7495541 125 17489868275896148896", "76465 3 18342458161805793125", "7970288 3 18126281076821308871", "9709674 26 18260561038669859808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 1571, 10, -2 }, { 26, 10, -1 }, { 114, 10, -2 }, { 839, 10, -2 }, { 34, 10, -2 }, { 13, 10, -2 }, { -1055, 10, -2 }, { -233, 10, -2 }, { -55, 10, -2 }, { -83, 10, -2 }, { -86, 10, -2 }, { -15, 10, -2 }, { -125, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 10632, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2644, 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, 5, 6, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.57", "10 0.1", "11 -0.15", "12 0.09", "13 -0.15", "14 0.18", "15 0.54", "16 -0.15", "17 0.44", "18 0.45", "19 -0.14", "2 -0.84", "20 0.06", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.9", "34 0.36", "35 0.15", "36 0.15", "37 0.15", "4 -0.42", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.63", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "6 10 11 12 13 14 16 rings", "6 19 21 22 23 24 25 rings", "6 2 3 6 7 8 9 rings", "6 4 5 12 14 15 18 rings" } } }, count { heavy-atom 25, 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 5 } } }