PC-Compounds ::= { { id { id cid 114840 }, 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 { o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 14, 35, 15, 36, 20, 37, 5, 9, 28, 6, 10, 21, 7, 11, 8, 13, 9, 22, 23, 24, 25, 12, 26, 27, 14, 29, 16, 17, 15, 30, 15, 18, 31, 19, 32, 20, 33, 20, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 21, 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, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 36642, 10, -4 }, { 55241, 10, -4 }, { -62431, 10, -4 }, { -2554, 10, -4 }, { 122, 10, -4 }, { 14862, 10, -4 }, { 24308, 10, -4 }, { 2007, 10, -3 }, { 5048, 10, -4 }, { -798, 10, -3 }, { 19197, 10, -4 }, { -22471, 10, -4 }, { 37863, 10, -4 }, { 32695, 10, -4 }, { 42019, 10, -4 }, { -31288, 10, -4 }, { -26919, 10, -4 }, { -44749, 10, -4 }, { -40379, 10, -4 }, { -49295, 10, -4 }, { -3267, 10, -4 }, { 25434, 10, -4 }, { 22886, 10, -4 }, { 2475, 10, -4 }, { 2313, 10, -4 }, { -6982, 10, -4 }, { -4184, 10, -4 }, { -12477, 10, -4 }, { 11938, 10, -4 }, { 45154, 10, -4 }, { -27939, 10, -4 }, { -20059, 10, -4 }, { -51599, 10, -4 }, { -43859, 10, -4 }, { 28846, 10, -4 }, { 60204, 10, -4 }, { -67132, 10, -4 } }, y { { 28294, 10, -4 }, { 7941, 10, -4 }, { 729, 10, -3 }, { -18469, 10, -4 }, { -4372, 10, -4 }, { -1175, 10, -4 }, { -11455, 10, -4 }, { -25902, 10, -4 }, { -27669, 10, -4 }, { -281, 10, -4 }, { 12174, 10, -4 }, { 1731, 10, -4 }, { -825, 10, -3 }, { 1526, 10, -3 }, { 5056, 10, -4 }, { -8978, 10, -4 }, { 14285, 10, -4 }, { -7105, 10, -4 }, { 16159, 10, -4 }, { 5465, 10, -4 }, { 145, 10, -3 }, { -3165, 10, -3 }, { -29932, 10, -4 }, { -26386, 10, -4 }, { -3796, 10, -3 }, { -7429, 10, -4 }, { 9131, 10, -4 }, { -20594, 10, -4 }, { 20167, 10, -4 }, { -16237, 10, -4 }, { -18788, 10, -4 }, { 22682, 10, -4 }, { -15509, 10, -4 }, { 25973, 10, -4 }, { 33969, 10, -4 }, { -364, 10, -4 }, { -115, 10, -3 } }, z { { 753, 10, -4 }, { -2512, 10, -4 }, { 4432, 10, -4 }, { 7518, 10, -4 }, { 4094, 10, -4 }, { 2408, 10, -4 }, { 664, 10, -4 }, { 1175, 10, -4 }, { -957, 10, -4 }, { -8265, 10, -4 }, { 2403, 10, -4 }, { -4889, 10, -4 }, { -915, 10, -4 }, { 722, 10, -4 }, { -937, 10, -4 }, { -5756, 10, -4 }, { -922, 10, -4 }, { -2614, 10, -4 }, { 2223, 10, -4 }, { 1374, 10, -4 }, { 12775, 10, -4 }, { -6468, 10, -4 }, { 10987, 10, -4 }, { -11529, 10, -4 }, { 1638, 10, -4 }, { -16527, 10, -4 }, { -12477, 10, -4 }, { 7029, 10, -4 }, { 3743, 10, -4 }, { -209, 10, -3 }, { -9009, 10, -4 }, { -2, 10, -2 }, { -3351, 10, -4 }, { 5331, 10, -4 }, { 2022, 10, -4 }, { -3511, 10, -4 }, { 33, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001C09800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 509072, 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 { 40623, 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 { "10411042 1 17762055446175959762", "10616163 171 18341610451727288055", "11796584 16 14764348236817628132", "12107183 9 17621323429565710609", "12236239 1 17918274238105106993", "12403259 415 18113329804196385812", "12507560 40 18189335676508593709", "12644460 14 18187359892288255202", "12730499 353 18335711532703975195", "12788726 201 17131559311057615297", "13009979 54 17342097001025621058", "13760787 19 18130784560293943551", "14341114 176 18338805524570810609", "14341114 328 18343584027758890881", "14528608 73 18412259554099786927", "14790565 3 18338803410893747133", "15196674 1 18410291384909172215", "15342168 16 18188212120878727285", "17834072 33 18342451543952163191", "18186145 218 18410848846137041028", "19784866 9 18341327808123171466", "20645477 70 18271807856720697167", "21033648 29 16805868654681871565", "21267235 1 18340775836085338751", "21524375 3 18261107500148963986", "21652331 79 18410291389668720477", "22854114 59 18259703385076815277", "23402539 116 18271519883700774876", "23402655 69 18343862225411901622", "23558518 356 17756141546780919970", "23559900 14 18196364819542362267", "25 1 18410289207856774710", "2637199 183 18412266142521810894", "335352 9 18410294723211734246", "350125 39 18409728448015018452", "3545911 37 18410012130857990405", "4214541 1 18412543176602668133", "42630746 31 18411981330028580526", "474 4 18408604772737587889", "4990 188 18060706091322548910", "5104073 3 18189057499955893185", "543358 83 18270122292610322914", "59755656 215 18336266751715932470", "633830 44 18342452664231713519", "6442390 28 18335703887741452258", "77779 3 18412825768212535183", "8272917 22 18342460287809505439", "960060 61 11455889204307555408", "9709674 26 18410859828606495103", "9999458 23 18335421253471543246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 1126, 10, -2 }, { 25, 10, -1 }, { 72, 10, -2 }, { 743, 10, -2 }, { 59, 10, -2 }, { -3, 10, -2 }, { -51, 10, -1 }, { 16, 10, -2 }, { -198, 10, -2 }, { 16, 10, -2 }, { 17, 10, -2 }, { 6, 10, -2 }, { -3, 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 { 846886, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2111, 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, 4, 12, 2, 10, 11, 9, 3, 7, 6, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.14", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "28 0.36", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.45", "37 0.45", "4 -0.9", "5 0.41", "6 -0.14", "7 -0.14", "8 0.14", "9 0.27" } }, { 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 { 28, 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 { "8", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 12 16 17 18 19 20 rings", "6 4 5 6 7 8 9 rings", "6 6 7 11 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 36 } } }