PC-Compounds ::= { { id { id cid 70111744 }, 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 }, element { f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 25, 25, 25, 21, 26, 22, 27, 9, 10, 32, 13, 24, 9, 12, 28, 29, 30, 31, 11, 16, 13, 14, 15, 17, 18, 20, 33, 21, 34, 24, 35, 23, 36, 19, 37, 20, 25, 38, 22, 23, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -69303, 10, -4 }, { -74891, 10, -4 }, { -73717, 10, -4 }, { 62479, 10, -4 }, { 75671, 10, -4 }, { -2216, 10, -4 }, { -32864, 10, -4 }, { 20614, 10, -4 }, { 11526, 10, -4 }, { -12745, 10, -4 }, { -26169, 10, -4 }, { 35294, 10, -4 }, { -3604, 10, -3 }, { -29843, 10, -4 }, { 42243, 10, -4 }, { -944, 10, -3 }, { 41912, 10, -4 }, { -49375, 10, -4 }, { -53032, 10, -4 }, { -43256, 10, -4 }, { 55809, 10, -4 }, { 62427, 10, -4 }, { 55478, 10, -4 }, { -19789, 10, -4 }, { -67433, 10, -4 }, { 54977, 10, -4 }, { 81683, 10, -4 }, { 18265, 10, -4 }, { 1851, 10, -3 }, { 13448, 10, -4 }, { 14191, 10, -4 }, { -4445, 10, -4 }, { -22612, 10, -4 }, { 36561, 10, -4 }, { 699, 10, -4 }, { 36588, 10, -4 }, { -57155, 10, -4 }, { -45855, 10, -4 }, { 59959, 10, -4 }, { -1782, 10, -3 }, { 51243, 10, -4 }, { 47004, 10, -4 }, { 61847, 10, -4 }, { 92215, 10, -4 }, { 81497, 10, -4 }, { 77266, 10, -4 } }, y { { 21814, 10, -4 }, { 1994, 10, -4 }, { 6038, 10, -4 }, { 44, 10, -2 }, { -2596, 10, -4 }, { 2289, 10, -4 }, { -25525, 10, -4 }, { 10527, 10, -4 }, { -1584, 10, -4 }, { -6873, 10, -4 }, { -2852, 10, -4 }, { 7042, 10, -4 }, { -12641, 10, -4 }, { 10507, 10, -4 }, { 7333, 10, -4 }, { -20144, 10, -4 }, { 3522, 10, -4 }, { -8639, 10, -4 }, { 4642, 10, -4 }, { 14229, 10, -4 }, { 4102, 10, -4 }, { 583, 10, -4 }, { 294, 10, -4 }, { -28996, 10, -4 }, { 8514, 10, -4 }, { 8102, 10, -4 }, { -6082, 10, -4 }, { 15376, 10, -4 }, { 18139, 10, -4 }, { -8864, 10, -4 }, { -6282, 10, -4 }, { 11951, 10, -4 }, { 18376, 10, -4 }, { 10114, 10, -4 }, { -23951, 10, -4 }, { 3244, 10, -4 }, { -16039, 10, -4 }, { 24614, 10, -4 }, { -2348, 10, -4 }, { -395, 10, -2 }, { 18374, 10, -4 }, { 895, 10, -4 }, { 7823, 10, -4 }, { -8304, 10, -4 }, { 2295, 10, -4 }, { -15179, 10, -4 } }, z { { -287, 10, -3 }, { -9849, 10, -4 }, { 11425, 10, -4 }, { 19744, 10, -4 }, { -3698, 10, -4 }, { -2825, 10, -4 }, { 4138, 10, -4 }, { -4904, 10, -4 }, { -2847, 10, -4 }, { -502, 10, -4 }, { -537, 10, -4 }, { -455, 10, -3 }, { 1862, 10, -4 }, { -2881, 10, -4 }, { 754, 10, -3 }, { 1839, 10, -4 }, { -16314, 10, -4 }, { 1828, 10, -4 }, { -502, 10, -4 }, { -2862, 10, -4 }, { 7869, 10, -4 }, { -3895, 10, -4 }, { -15987, 10, -4 }, { 4083, 10, -4 }, { -446, 10, -4 }, { 31297, 10, -4 }, { -16156, 10, -4 }, { -14476, 10, -4 }, { 2732, 10, -4 }, { -10831, 10, -4 }, { 6708, 10, -4 }, { -4776, 10, -4 }, { -4763, 10, -4 }, { 16353, 10, -4 }, { 1977, 10, -4 }, { -25786, 10, -4 }, { 3662, 10, -4 }, { -4695, 10, -4 }, { -25503, 10, -4 }, { 5962, 10, -4 }, { 30569, 10, -4 }, { 33415, 10, -4 }, { 3982, 10, -3 }, { -1414, 10, -3 }, { -23211, 10, -4 }, { -20363, 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 "042DD20000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 991437, 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 { 40632, 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 17458348528981395483", "10299344 5 16950284014001195240", "10319926 262 18337667628303488955", "10411042 1 17903363955313820931", "10674148 151 18113621188696272098", "10835480 77 18129943498450162288", "11315181 36 17775012309628048257", "11524674 6 18131070450265290255", "11724838 91 13039189195996525284", "12236239 1 17385444353407009661", "12616971 3 16950834890801768410", "12838862 33 18336250277308503501", "13533116 47 18129944468975575422", "13878862 14 16558738036895064304", "13914758 101 16486983851318872890", "14251764 18 17458062672563101376", "14294032 229 18043253439839152845", "15131766 46 15865779731928021511", "15183329 4 17967812756001085412", "15348495 7 17987512779430738314", "15419008 47 17988923349670590776", "15461852 350 17775004630331966765", "15537594 2 16950278525465689562", "1577012 14 17603583053927284410", "15799311 1 15864076477064022146", "19489759 90 18272092707641461223", "20157964 124 16056880243510023356", "20554085 129 18270949185853322131", "21033648 29 18059845217021016656", "21150785 3 14476957900397397977", "21781055 127 18126593183193187205", "21859007 373 18272080578749353976", "220451 1 16877940568620837786", "23081809 10 17603583083791621366", "23198884 109 16630530622781278801", "23516275 137 17532105903840973530", "23522609 53 17168444712890384428", "23559900 14 18269556194688869472", "249057 3 18261116295893827012", "3004659 81 18186524332608439380", "335352 9 18334860536705703389", "3383291 50 18341613759147349211", "3545911 37 18410295800167162207", "3633792 109 15626235567329213892", "4073 2 18041568056734070114", "4093350 32 17703515376553326855", "5104073 3 17969784266122738721", "513202 73 15575258905425254679", "5385378 56 18337397028532559859", "54039377 194 16154255119754518386", "559249 180 18334861644543904471", "59682541 35 8142074343674761732", "59755656 215 18411704257456567646", "59755656 520 18333729135378706303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51213, 10, -2 }, { 2397, 10, -2 }, { 185, 10, -2 }, { 158, 10, -2 }, { 562, 10, -2 }, { 121, 10, -2 }, { -107, 10, -2 }, { -604, 10, -2 }, { 123, 10, -2 }, { -319, 10, -2 }, { -24, 10, -2 }, { 44, 10, -1 }, { -38, 10, -2 }, { 155, 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 { 1110748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 282, 10, 0 } } } } }, 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 { 3, 51, 24, 23, 25, 15, 34, 28, 42, 37, 12, 5, 26, 20, 54, 8, 27, 31, 21, 9, 40, 2, 18, 38, 19, 30, 36, 39, 48, 33, 46, 13, 52, 22, 17, 32, 11, 1, 29, 47, 43, 14, 10, 44, 6, 16, 53, 49, 50, 35, 4, 7, 45, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.34", "10 0.1", "12 -0.14", "13 0.31", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.34", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.16", "25 1.16", "26 0.28", "27 0.28", "3 -0.34", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.36", "6 -0.87", "7 -0.62", "8 0.14", "9 0.37" } }, { 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 { 7, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 11 13 14 18 19 20 rings", "6 12 15 17 21 22 23 rings", "6 7 10 11 13 16 24 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 3 } } }