PC-Compounds ::= { { id { id cid 69965529 }, 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 }, element { o, n, n, n, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 7, 5, 23, 24, 7, 9, 25, 6, 17, 6, 7, 8, 10, 20, 21, 22, 11, 12, 13, 26, 15, 27, 16, 28, 18, 29, 15, 16, 19, 30, 31, 18, 32, 33, 34, 35, 36 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 6, below 8, parity counterclockwise, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -796, 10, -4 }, { 24951, 10, -4 }, { -4034, 10, -4 }, { 29856, 10, -4 }, { 18155, 10, -4 }, { 25012, 10, -4 }, { 3393, 10, -4 }, { 18388, 10, -4 }, { -17708, 10, -4 }, { 25908, 10, -4 }, { -23595, 10, -4 }, { -25296, 10, -4 }, { 32176, 10, -4 }, { -44661, 10, -4 }, { -37071, 10, -4 }, { -38773, 10, -4 }, { 35883, 10, -4 }, { 37285, 10, -4 }, { -59073, 10, -4 }, { 12987, 10, -4 }, { 28651, 10, -4 }, { 13666, 10, -4 }, { 24557, 10, -4 }, { 34811, 10, -4 }, { 747, 10, -4 }, { 21832, 10, -4 }, { -17793, 10, -4 }, { -21484, 10, -4 }, { 33053, 10, -4 }, { -4155, 10, -3 }, { -44596, 10, -4 }, { 39693, 10, -4 }, { 42203, 10, -4 }, { -60981, 10, -4 }, { -62235, 10, -4 }, { -65247, 10, -4 } }, y { { -21467, 10, -4 }, { -2441, 10, -3 }, { -3356, 10, -4 }, { 6682, 10, -4 }, { -13622, 10, -4 }, { -287, 10, -4 }, { -1344, 10, -3 }, { -17878, 10, -4 }, { -26, 10, -3 }, { 3927, 10, -4 }, { 10151, 10, -4 }, { -7626, 10, -4 }, { 16077, 10, -4 }, { 5829, 10, -4 }, { 13196, 10, -4 }, { -4581, 10, -4 }, { 18444, 10, -4 }, { 23536, 10, -4 }, { 9085, 10, -4 }, { -27301, 10, -4 }, { -19236, 10, -4 }, { -10392, 10, -4 }, { -22733, 10, -4 }, { -24757, 10, -4 }, { 2586, 10, -4 }, { -1805, 10, -4 }, { 15966, 10, -4 }, { -15801, 10, -4 }, { 19743, 10, -4 }, { 21318, 10, -4 }, { -10393, 10, -4 }, { 23875, 10, -4 }, { 33037, 10, -4 }, { 1975, 10, -3 }, { 6776, 10, -4 }, { 3325, 10, -4 } }, z { { 9667, 10, -4 }, { 4007, 10, -4 }, { -4789, 10, -4 }, { -10817, 10, -4 }, { -3456, 10, -4 }, { -295, 10, -4 }, { 1347, 10, -4 }, { -18287, 10, -4 }, { -2845, 10, -4 }, { 12875, 10, -4 }, { -10023, 10, -4 }, { 625, 10, -3 }, { 15407, 10, -4 }, { 99, 10, -3 }, { -8105, 10, -4 }, { 8168, 10, -4 }, { -7968, 10, -4 }, { 4842, 10, -4 }, { 3032, 10, -4 }, { -19823, 10, -4 }, { -21911, 10, -4 }, { -24752, 10, -4 }, { 14042, 10, -4 }, { 1443, 10, -4 }, { -11522, 10, -4 }, { 2113, 10, -3 }, { -17143, 10, -4 }, { 12197, 10, -4 }, { 2559, 10, -3 }, { -1377, 10, -3 }, { 15271, 10, -4 }, { -16552, 10, -4 }, { 658, 10, -3 }, { 1423, 10, -4 }, { 13262, 10, -4 }, { -3932, 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 "042B96D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 565463, 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 { 35521, 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 18059014002714390169", "11595378 159 16081085948650278541", "12616971 3 17987788619452587015", "12633257 1 17023175093498148440", "12730499 353 18272380788478690451", "12892183 10 15647314352211928844", "13134695 92 18056746642893496326", "13224815 77 18334572451927239655", "13583140 156 15864611986043900117", "13955234 65 18339082566983724715", "14170010 4 18201154361228786402", "14341114 328 17023181694857711496", "14528608 73 17988920094158505389", "15210252 30 18272936058925819936", "15342168 16 18412544353323526053", "17834072 33 17989484126638610791", "17868525 174 17831292805297933281", "1798214 55 18341047522995287512", "1813 80 16484181089127717886", "18186145 218 18338806610949856991", "19786989 88 18060418001901335319", "19862831 5 14979961388613000775", "21452121 103 18336257964244460744", "21524375 3 18198336445933587214", "21756936 100 17900821862638515988", "23557571 272 18190760789116774059", "23559900 14 17895484626458443455", "25 1 18060144288309966144", "3004659 81 12751251302290414884", "3060560 45 17275107223831159356", "312423 11 17345768373608847163", "34797466 226 17489595588886814189", "427121 178 18113620096946481850", "44154327 71 18334015033728665540", "474 4 18341331188215350193", "49207404 50 18187368744030917297", "495365 180 18201996616546286730", "5104073 3 18260834761557383147", "5281201 14 18057892346567233565", "5374978 207 17313105233364615645", "5895379 119 16556795048749416896", "6333272 397 18186522111519314941", "633830 44 18342455941513293245", "6442390 28 18265902530276520042", "7808743 9 18046069530147193020", "8988823 20 13262688079504121479", "90316 7 15864063239953580533", "960060 61 11383830497783641377", "9999458 23 17967532368268610082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 989, 10, -2 }, { 235, 10, -2 }, { 133, 10, -2 }, { 1089, 10, -2 }, { 39, 10, -2 }, { -11, 10, -2 }, { -591, 10, -2 }, { 83, 10, -2 }, { -265, 10, -2 }, { 3, 10, -2 }, { -76, 10, -2 }, { 4, 10, -2 }, { 92, 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 { 786064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 11, 22, 24, 35, 18, 28, 9, 36, 23, 37, 30, 26, 27, 8, 3, 17, 39, 4, 20, 7, 31, 14, 6, 5, 12, 33, 21, 42, 38, 2, 13, 15, 41, 43, 32, 16, 25, 40, 10, 29, 34 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 0.14", "2 -0.99", "23 0.36", "24 0.36", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 0.47", "6 0.17", "7 0.57", "9 0.12" } }, { 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 4 6 10 13 17 18 rings", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }