PC-Compounds ::= { { id { id cid 100472 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 12, 17, 31, 17, 22, 6, 7, 8, 9, 10, 11, 12, 23, 24, 10, 25, 11, 26, 13, 14, 27, 28, 15, 29, 16, 30, 18, 32, 18, 33, 19, 34, 20, 35, 21, 36, 22, 37, 38 }, order { double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 21818, 10, -4 }, { 32111, 10, -4 }, { 51776, 10, -4 }, { -2084, 10, -4 }, { -27768, 10, -4 }, { 11646, 10, -4 }, { -6609, 10, -4 }, { -10401, 10, -4 }, { -41086, 10, -4 }, { -19452, 10, -4 }, { -23243, 10, -4 }, { 22339, 10, -4 }, { -5183, 10, -3 }, { -43182, 10, -4 }, { -64669, 10, -4 }, { -5602, 10, -3 }, { 43555, 10, -4 }, { -66763, 10, -4 }, { 45352, 10, -4 }, { 56563, 10, -4 }, { 65383, 10, -4 }, { 62564, 10, -4 }, { 14187, 10, -4 }, { 11878, 10, -4 }, { -213, 10, -4 }, { -699, 10, -3 }, { -22819, 10, -4 }, { -29595, 10, -4 }, { -50372, 10, -4 }, { -34919, 10, -4 }, { 31243, 10, -4 }, { -73035, 10, -4 }, { -57653, 10, -4 }, { -76759, 10, -4 }, { 39011, 10, -4 }, { 58439, 10, -4 }, { 74185, 10, -4 }, { 69129, 10, -4 } }, y { { 6651, 10, -4 }, { 7753, 10, -4 }, { -1893, 10, -4 }, { 14041, 10, -4 }, { 3153, 10, -4 }, { 19864, 10, -4 }, { 6603, 10, -4 }, { 16034, 10, -4 }, { -2501, 10, -4 }, { 116, 10, -3 }, { 1059, 10, -3 }, { 10651, 10, -4 }, { 4842, 10, -4 }, { -15294, 10, -4 }, { -61, 10, -3 }, { -20747, 10, -4 }, { -413, 10, -4 }, { -13404, 10, -4 }, { -6247, 10, -4 }, { -14295, 10, -4 }, { -1615, 10, -3 }, { -9787, 10, -4 }, { 22986, 10, -4 }, { 29125, 10, -4 }, { 4965, 10, -4 }, { 21794, 10, -4 }, { -4618, 10, -4 }, { 12233, 10, -4 }, { 14829, 10, -4 }, { -21154, 10, -4 }, { 11781, 10, -4 }, { 5106, 10, -4 }, { -30709, 10, -4 }, { -1765, 10, -3 }, { -5308, 10, -4 }, { -19122, 10, -4 }, { -22381, 10, -4 }, { -10912, 10, -4 } }, z { { 16345, 10, -4 }, { -4731, 10, -4 }, { -13648, 10, -4 }, { -927, 10, -4 }, { -688, 10, -4 }, { -1057, 10, -4 }, { -11826, 10, -4 }, { 10091, 10, -4 }, { -56, 10, -3 }, { -11706, 10, -4 }, { 10212, 10, -4 }, { 4759, 10, -4 }, { -5584, 10, -4 }, { 4586, 10, -4 }, { -5462, 10, -4 }, { 4708, 10, -4 }, { -3111, 10, -4 }, { -316, 10, -4 }, { 9249, 10, -4 }, { 10941, 10, -4 }, { 353, 10, -4 }, { -11628, 10, -4 }, { -11262, 10, -4 }, { 4841, 10, -4 }, { -20459, 10, -4 }, { 18654, 10, -4 }, { -20283, 10, -4 }, { 18884, 10, -4 }, { -9633, 10, -4 }, { 8542, 10, -4 }, { -14026, 10, -4 }, { -9373, 10, -4 }, { 8714, 10, -4 }, { -221, 10, -4 }, { 17898, 10, -4 }, { 20486, 10, -4 }, { 1444, 10, -4 }, { -20193, 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 "0001887800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 716476, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 11600002171901078279", "10299344 5 17967535657849295647", "10670039 82 12396568591008271270", "10692045 39 12463304570216284820", "10753850 27 18409728460746751328", "11524674 6 17917710219322826775", "11545043 162 17988921150330323841", "11646440 116 16845574210310830978", "12596602 18 13830130589701646022", "12633257 1 15769487720471548464", "12760667 363 18272931622608619801", "12895836 83 11458426851485610193", "13167372 99 10807942552715886070", "13288520 33 18334575750847257733", "13533116 47 18270680982135950584", "13668630 136 18335986385532133862", "13673619 4 18408322194023113845", "13685833 64 18342738520317710648", "13782708 43 18338230583253601319", "13862211 1 17847058913514611509", "13911987 19 12829480468422497961", "13914758 101 17346317069125118729", "14123256 34 18413676811497671526", "14216079 64 18343301461924147927", "14251752 14 17821722802318969645", "14251764 18 13758348986066995938", "14251764 30 18334010609711416319", "14341114 176 15913324681225138264", "14347332 77 17531235115741902148", "14420673 8 18408886248337174051", "14681490 219 14851603284437321710", "14739800 52 11095617645235705999", "15183329 4 17385721378897821787", "15188451 53 18060416902283946048", "15238133 3 12751238142605189282", "15348495 7 16558459893947850387", "15419008 145 11815350243623701766", "15475509 8 16515399643260845813", "16994733 274 8574447439007324063", "1813 80 18341338816736923964", "18222031 100 18260267447627557616", "193927 3 18272937124108473608", "19784866 240 18408045112919123341", "20028762 73 18202003239724045862", "21267235 1 18272657843648885740", "21637258 2 18411976966304683072", "21641784 216 13695853801812074687", "221357 26 16153426130393580972", "22224240 67 13973965402966326005", "23016692 55 18261109668885571048", "23035841 295 18260829293700212579", "23198884 109 16009030570957704813", "23522609 53 17970658244786826756", "23559900 14 18263640826748239785", "249999 5 18127968827117256152", "25122255 55 18412833507754567803", "270888 7 9439396930956015370", "2767999 5 8214142949761091670", "2838139 119 7853573461729620210", "2916195 48 11167947961312417791", "3004659 81 18113335323535062416", "312425 54 15410892963913426614", "3383291 50 18131349730656520255", "3472631 163 10737296735892271674", "351380 3 18411417302360010798", "3663271 9 13254794633498074015", "4107672 100 17458338594943742597", "439807 62 18040714740546622970", "465052 167 18342461473309825244", "5104073 3 16127804326748108919", "53794403 172 11315182498131408286", "543368 44 11458419138162183423", "559249 180 18413107234995171001", "57724786 102 12679165134262146882", "59682541 52 14490460955727691242", "7970288 3 18410009918876428354", "8863177 126 18339361997233969555", "960060 61 17022619792870639320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43692, 10, -2 }, { 1896, 10, -2 }, { 187, 10, -2 }, { 122, 10, -2 }, { 476, 10, -2 }, { 22, 10, -2 }, { -2, 10, -2 }, { 1337, 10, -2 }, { 191, 10, -2 }, { -34, 10, -2 }, { -37, 10, -2 }, { 96, 10, -2 }, { -7, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 952513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2361, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 7, 1, 3, 5, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.43", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 -0.15", "22 0.16", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.14", "6 0.2", "7 -0.15", "8 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 17 19 20 21 22 rings", "6 4 5 7 8 10 11 rings", "6 9 13 14 15 16 18 rings" } } }, count { heavy-atom 22, 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 } } }