PC-Compounds ::= { { id { id cid 27565829 }, 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 }, element { s, o, o, n, n, n, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 8, 10, 17, 20, 12, 9, 10, 21, 8, 16, 23, 10, 12, 8, 11, 12, 13, 14, 15, 22, 18, 24, 19, 25, 16, 26, 27, 18, 19, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 18569, 10, -4 }, { -56855, 10, -4 }, { 18011, 10, -4 }, { -698, 10, -3 }, { 44028, 10, -4 }, { 6114, 10, -4 }, { 30848, 10, -4 }, { 3202, 10, -3 }, { -19524, 10, -4 }, { 5091, 10, -4 }, { 4221, 10, -3 }, { 17861, 10, -4 }, { -30842, 10, -4 }, { -20753, 10, -4 }, { 5444, 10, -3 }, { 55056, 10, -4 }, { -44613, 10, -4 }, { -43386, 10, -4 }, { -33297, 10, -4 }, { -67997, 10, -4 }, { -7119, 10, -4 }, { 41714, 10, -4 }, { 44736, 10, -4 }, { -30008, 10, -4 }, { -12432, 10, -4 }, { 6332, 10, -3 }, { 64104, 10, -4 }, { -5175, 10, -3 }, { -34222, 10, -4 }, { -76914, 10, -4 }, { -67161, 10, -4 }, { -69513, 10, -4 } }, y { { -19001, 10, -4 }, { 9912, 10, -4 }, { 23738, 10, -4 }, { -14089, 10, -4 }, { -13413, 10, -4 }, { 5124, 10, -4 }, { 5747, 10, -4 }, { -8055, 10, -4 }, { -8046, 10, -4 }, { -7794, 10, -4 }, { 13692, 10, -4 }, { 1206, 10, -3 }, { -14778, 10, -4 }, { 4723, 10, -4 }, { 7738, 10, -4 }, { -6061, 10, -4 }, { 4025, 10, -4 }, { -8743, 10, -4 }, { 10758, 10, -4 }, { 2461, 10, -4 }, { -24214, 10, -4 }, { 24524, 10, -4 }, { -2356, 10, -3 }, { -24731, 10, -4 }, { 10142, 10, -4 }, { 13784, 10, -4 }, { -11558, 10, -4 }, { -14532, 10, -4 }, { 20646, 10, -4 }, { 8645, 10, -4 }, { 562, 10, -4 }, { -6745, 10, -4 } }, z { { 2604, 10, -4 }, { -3133, 10, -4 }, { 8167, 10, -4 }, { 342, 10, -4 }, { -2659, 10, -4 }, { 2704, 10, -4 }, { 1135, 10, -4 }, { 117, 10, -4 }, { -521, 10, -4 }, { 1865, 10, -4 }, { -716, 10, -4 }, { 4351, 10, -4 }, { 4083, 10, -4 }, { -5998, 10, -4 }, { -3614, 10, -4 }, { -4543, 10, -4 }, { -2273, 10, -4 }, { 3207, 10, -4 }, { -6875, 10, -4 }, { 1757, 10, -4 }, { 1129, 10, -4 }, { 4, 10, -4 }, { -3336, 10, -4 }, { 8378, 10, -4 }, { -10354, 10, -4 }, { -5105, 10, -4 }, { -6731, 10, -4 }, { 697, 10, -3 }, { -11289, 10, -4 }, { 29, 10, -3 }, { 12512, 10, -4 }, { -3981, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01A49F0500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 764348, 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 { 45734, 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 17906453230499866070", "11471102 20 18413669119321825794", "11578080 2 13552912987187172332", "11595378 159 16009016255452035893", "12107183 9 17616529562852292747", "12236239 1 17346878953425263105", "12730499 353 18334018276286523291", "12788726 201 17845937304005953825", "12916748 109 17385442107355541060", "13402501 40 18407760335170357021", "14341114 176 18408046208336126901", "14464042 87 17917999342981767449", "14617045 38 18334580126828153527", "15048467 5 18040438810952446700", "15183329 4 18343306941822096896", "15196674 1 18409729590360112174", "15788980 27 14405190581365526123", "1601671 61 18409728461184542508", "17834072 8 18343024384898619630", "200 152 17846497041265697755", "20281389 69 18113615673140924181", "20645477 56 18259983769569721583", "20645477 70 18272091561360421382", "21033648 29 18338510958032719872", "21267235 1 18340774745701676790", "21279426 13 18267021644102945124", "221357 26 18342173349655571045", "2215653 11 18342171163817534277", "22224240 67 11458431262554140556", "22289505 5 18342175549121555028", "23402539 116 17846493751336540997", "23402655 69 18342454850359621174", "23559900 14 18339636841044860865", "29717793 49 17346606253135349148", "3004659 81 18261395508367076302", "335352 9 18411419510395337382", "34934 24 18272081752013468774", "350125 39 18408887326178533173", "3545911 37 18334858316439615407", "4072396 5 18339912754619159066", "4073 2 17967820495659266834", "4214541 1 18410012160790873131", "4340502 62 16660363666876493194", "5104073 3 18335980947375420635", "542803 24 16950002542966218918", "59755656 215 18335704918554520503", "59755656 520 17530962501726218467", "633830 44 18114737247904936326", "67856867 119 10807632515795525491", "77779 3 18408041831426822686", "9996256 80 18411699920156984647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38876, 10, -2 }, { 1434, 10, -2 }, { 182, 10, -2 }, { 73, 10, -2 }, { 883, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 222, 10, -2 }, { 136, 10, -2 }, { -92, 10, -2 }, { -23, 10, -2 }, { -1, 10, -2 }, { 9, 10, -2 }, { 61, 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 { 838525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2137, 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 { 4, 27, 24, 2, 16, 21, 6, 1, 28, 15, 23, 22, 3, 18, 7, 8, 5, 17, 12, 11, 20, 19, 14, 13, 9, 10, 25, 26 } } } } }, 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 -0.24", "10 0.64", "11 -0.15", "12 0.69", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.21", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.4", "22 0.15", "23 0.46", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.55", "5 -0.18", "6 -0.66", "7 0.09", "8 0.46", "9 0.1" } }, { 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 { 3, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 donor", "6 1 6 7 8 10 12 rings", "6 5 7 8 11 15 16 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 20, 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 11 } } }