PC-Compounds ::= { { id { id cid 44825289 }, 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 { s, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 1, value 1 }, { aid 2, value -1 }, { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27 }, aid2 { 2, 3, 7, 15, 25, 10, 10, 11, 12, 13, 14, 16, 20, 25, 44, 28, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 18, 19, 23, 24, 18, 20, 21, 37, 22, 38, 22, 25, 39, 40, 41, 26, 42, 27, 43, 28, 45, 28, 46 }, order { single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 { { -23698, 10, -4 }, { -25832, 10, -4 }, { -27673, 10, -4 }, { -56942, 10, -4 }, { 7024, 10, -3 }, { 78246, 10, -4 }, { -7267, 10, -4 }, { 17683, 10, -4 }, { -49483, 10, -4 }, { 68712, 10, -4 }, { -3838, 10, -4 }, { -1346, 10, -4 }, { 11323, 10, -4 }, { 13852, 10, -4 }, { -31394, 10, -4 }, { 30414, 10, -4 }, { -41297, 10, -4 }, { -35308, 10, -4 }, { -33507, 10, -4 }, { -43333, 10, -4 }, { -46448, 10, -4 }, { -39568, 10, -4 }, { 32352, 10, -4 }, { 41166, 10, -4 }, { -51746, 10, -4 }, { 45041, 10, -4 }, { 53855, 10, -4 }, { 55794, 10, -4 }, { -7572, 10, -4 }, { -8217, 10, -4 }, { -3859, 10, -4 }, { -5173, 10, -4 }, { 15169, 10, -4 }, { 13636, 10, -4 }, { 17874, 10, -4 }, { 17861, 10, -4 }, { -33757, 10, -4 }, { -30431, 10, -4 }, { -54658, 10, -4 }, { -38421, 10, -4 }, { -41202, 10, -4 }, { 2407, 10, -3 }, { 4005, 10, -3 }, { -51952, 10, -4 }, { 46173, 10, -4 }, { 62006, 10, -4 } }, y { { -2677, 10, -3 }, { -36461, 10, -4 }, { -29566, 10, -4 }, { 41149, 10, -4 }, { 26265, 10, -4 }, { 7705, 10, -4 }, { -21928, 10, -4 }, { -8679, 10, -4 }, { 24083, 10, -4 }, { 14474, 10, -4 }, { -10736, 10, -4 }, { -19724, 10, -4 }, { -9815, 10, -4 }, { -18877, 10, -4 }, { -11663, 10, -4 }, { -2904, 10, -4 }, { 929, 10, -3 }, { -2417, 10, -4 }, { -9085, 10, -4 }, { 11725, 10, -4 }, { 20841, 10, -4 }, { 2777, 10, -4 }, { 1019, 10, -3 }, { -10237, 10, -4 }, { 3028, 10, -3 }, { 15948, 10, -4 }, { -4478, 10, -4 }, { 8613, 10, -4 }, { -1236, 10, -4 }, { -12449, 10, -4 }, { -27999, 10, -4 }, { -10415, 10, -4 }, { -18776, 10, -4 }, { -1243, 10, -4 }, { -16472, 10, -4 }, { -28627, 10, -4 }, { -4214, 10, -4 }, { -16263, 10, -4 }, { 17832, 10, -4 }, { 25774, 10, -4 }, { 4796, 10, -4 }, { 16113, 10, -4 }, { -20502, 10, -4 }, { 27977, 10, -4 }, { 2618, 10, -3 }, { -10498, 10, -4 } }, z { { -3832, 10, -4 }, { 6699, 10, -4 }, { -17461, 10, -4 }, { -3568, 10, -4 }, { -2756, 10, -4 }, { 5805, 10, -4 }, { -372, 10, -3 }, { -1206, 10, -4 }, { 10782, 10, -4 }, { 1256, 10, -4 }, { -12948, 10, -4 }, { 9776, 10, -4 }, { -14409, 10, -4 }, { 8624, 10, -4 }, { 1082, 10, -4 }, { -594, 10, -4 }, { -4432, 10, -4 }, { -8657, 10, -4 }, { 14758, 10, -4 }, { 9128, 10, -4 }, { -12413, 10, -4 }, { 18938, 10, -4 }, { -4999, 10, -4 }, { 4424, 10, -4 }, { -1559, 10, -4 }, { -4386, 10, -4 }, { 5037, 10, -4 }, { 632, 10, -4 }, { -8981, 10, -4 }, { -22832, 10, -4 }, { 16482, 10, -4 }, { 14097, 10, -4 }, { -19446, 10, -4 }, { -20834, 10, -4 }, { 18542, 10, -4 }, { 5573, 10, -4 }, { -19238, 10, -4 }, { 22318, 10, -4 }, { -1897, 10, -3 }, { -17952, 10, -4 }, { 2946, 10, -3 }, { -8807, 10, -4 }, { 78, 10, -2 }, { 19803, 10, -4 }, { -7876, 10, -4 }, { 8974, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFAC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825751, 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 { 55994, 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 { "105312 117 17274830180960362214", "10554248 39 15625958560205667900", "11101153 10 17979634863884118284", "11135609 201 18271534083601381121", "11370993 144 18187082810794250854", "11963148 33 10591227716224641900", "12107183 9 18191013513746183050", "12422481 6 17240765034430700486", "12895837 130 18410014355493067109", "13073987 5 18261672675159637314", "13103583 49 12685387197390829885", "14202776 33 17985829469788129902", "14251764 30 9006764393624074277", "14251764 75 18196942063474213537", "14294032 229 18130787876499540191", "14790565 3 18192435384518458140", "14950920 106 14851902364817241829", "14951699 99 18187937174737525172", "15021287 119 17023182773337316180", "15064981 113 16916222140210714084", "15183329 4 13398632736676612556", "15510800 12 11097849670782811257", "16120349 189 18336261233274080333", "16992828 155 18335413552542921805", "17780758 139 12685085973853773103", "18927931 339 11530474536728057275", "19438510 23 18261114007156436345", "20775438 99 9506608912905719533", "20982279 24 14635688824630189736", "21033648 29 18263658285610378445", "21054139 6 11023831674047012524", "21130935 74 18262509412757640850", "21302155 148 18335148600014988140", "21307412 95 9943229391711947921", "21401589 2 18340496573728663147", "21756936 100 18412260653421913223", "22393880 68 12895068462437707003", "23522609 53 17531824549355123932", "23559900 14 17917437458808560910", "23569914 2 17270556388328606936", "270888 7 18339359639829725757", "2748736 6 18339635638206357961", "2838139 119 18343297098163470116", "4015057 19 12679177276066639858", "4144715 1 18335711576250104306", "4169191 19 17751357520618676412", "44802255 64 17489029391932596342", "474113 269 11531351969669445169", "484985 159 9007061266954943813", "5104073 3 17749384858739107706", "5372103 7 17897427417004305237", "57724786 102 18124599674222611971", "6034566 193 18129384805157263561", "6086070 43 16917056777237529682", "6327066 14 18339638937284267997", "636775 72 18194960971465762856", "7226269 152 18272654549804966192", "7808743 9 18411979152833310019", "7970288 3 9222643610919033953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53081, 10, -2 }, { 1726, 10, -2 }, { 389, 10, -2 }, { 135, 10, -2 }, { 2556, 10, -2 }, { 79, 10, -2 }, { 4, 10, -2 }, { 1798, 10, -2 }, { 21, 10, -1 }, { -559, 10, -2 }, { -44, 10, -2 }, { -148, 10, -2 }, { -37, 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 { 114395, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 37, 9, 41, 3, 12, 36, 5, 8, 31, 40, 13, 33, 29, 39, 6, 11, 35, 17, 30, 23, 15, 38, 34, 19, 14, 2, 7, 28, 25, 27, 26, 16, 18, 42, 10, 21, 20, 24, 4, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.91", "11 0.36", "12 0.36", "13 0.37", "14 0.37", "15 -0.01", "16 0.1", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.12", "21 0.2", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 -0.15", "27 -0.15", "28 0.13", "3 -0.65", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "5 -0.52", "6 -0.52", "7 -0.85", "8 -0.84", "9 -0.55" } }, { 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 { 56, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 8 cation", "1 9 donor", "5 9 17 20 21 25 rings", "6 15 17 18 19 20 22 rings", "6 16 23 24 26 27 28 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 } } }