PC-Compounds ::= { { id { id cid 49778637 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 9, 13, 20, 24, 16, 6, 17, 21, 16, 19, 33, 18, 8, 9, 12, 11, 13, 10, 14, 16, 17, 18, 15, 25, 26, 15, 27, 28, 29, 30, 20, 31, 32, 22, 34, 35, 36, 23, 37, 24, 38, 39 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -1678, 10, -4 }, { -55545, 10, -4 }, { -30135, 10, -4 }, { 56413, 10, -4 }, { -25796, 10, -4 }, { 5312, 10, -3 }, { 15176, 10, -4 }, { 20609, 10, -4 }, { 1451, 10, -4 }, { -7633, 10, -4 }, { 34576, 10, -4 }, { 20333, 10, -4 }, { 9987, 10, -4 }, { -2287, 10, -4 }, { 1144, 10, -3 }, { -21869, 10, -4 }, { 45669, 10, -4 }, { 39768, 10, -4 }, { -39584, 10, -4 }, { -44818, 10, -4 }, { 70315, 10, -4 }, { -40986, 10, -4 }, { -49932, 10, -4 }, { -58594, 10, -4 }, { 30926, 10, -4 }, { 9055, 10, -4 }, { -8805, 10, -4 }, { 15297, 10, -4 }, { 46882, 10, -4 }, { 34452, 10, -4 }, { -45691, 10, -4 }, { -40045, 10, -4 }, { -18688, 10, -4 }, { 71072, 10, -4 }, { 75177, 10, -4 }, { 74857, 10, -4 }, { -3277, 10, -3 }, { -50051, 10, -4 }, { -67012, 10, -4 } }, y { { 575, 10, -3 }, { 5098, 10, -4 }, { -22798, 10, -4 }, { 8465, 10, -4 }, { -5733, 10, -4 }, { 20871, 10, -4 }, { -8491, 10, -4 }, { 4468, 10, -4 }, { -7168, 10, -4 }, { -17679, 10, -4 }, { 8055, 10, -4 }, { -21174, 10, -4 }, { 12714, 10, -4 }, { -30201, 10, -4 }, { -31944, 10, -4 }, { -15807, 10, -4 }, { 395, 10, -4 }, { 2056, 10, -3 }, { -25, 10, -2 }, { 8326, 10, -4 }, { 4843, 10, -4 }, { 2134, 10, -3 }, { 26437, 10, -4 }, { 16173, 10, -4 }, { -22831, 10, -4 }, { 2324, 10, -3 }, { -38856, 10, -4 }, { -418, 10, -2 }, { -9806, 10, -4 }, { 29504, 10, -4 }, { -11544, 10, -4 }, { 865, 10, -4 }, { -284, 10, -4 }, { -5557, 10, -4 }, { 6067, 10, -4 }, { 11436, 10, -4 }, { 26523, 10, -4 }, { 36349, 10, -4 }, { 15199, 10, -4 } }, z { { -381, 10, -3 }, { 3173, 10, -4 }, { 4464, 10, -4 }, { -423, 10, -4 }, { -10624, 10, -4 }, { 3559, 10, -4 }, { 1035, 10, -4 }, { -999, 10, -4 }, { -806, 10, -4 }, { 31, 10, -3 }, { -135, 10, -4 }, { 4224, 10, -4 }, { -3904, 10, -4 }, { 3489, 10, -4 }, { 5416, 10, -4 }, { -1705, 10, -4 }, { -2768, 10, -4 }, { 3717, 10, -4 }, { -13512, 10, -4 }, { -4521, 10, -4 }, { -1816, 10, -4 }, { -2253, 10, -4 }, { 7457, 10, -4 }, { 10431, 10, -4 }, { 5884, 10, -4 }, { -6177, 10, -4 }, { 4485, 10, -4 }, { 7895, 10, -4 }, { -6146, 10, -4 }, { 6659, 10, -4 }, { -12583, 10, -4 }, { -23921, 10, -4 }, { -15414, 10, -4 }, { -5085, 10, -4 }, { 7895, 10, -4 }, { -9254, 10, -4 }, { -699, 10, -3 }, { 11753, 10, -4 }, { 1713, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78FCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 351168, 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 { 45776, 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 { "10382601 240 17968651614638082739", "10411042 1 17400080167644866546", "10493431 412 18408324384767209981", "10906281 52 18337965575255324196", "10917259 69 17842287965216800392", "12107183 9 18334846200706425002", "12293681 160 17918276437028344594", "12390115 104 18337964479236660687", "12422481 6 17897141564785168080", "12644460 14 17968367945006950106", "12788726 201 17273982337595218993", "13140716 1 18261388901879570571", "13177829 73 18413668011104452688", "13464514 151 18413387631117568766", "13782708 43 11458965582704460048", "13947920 75 16343429414510747921", "14466204 15 18410007758185923800", "14713325 29 18262522619064501611", "14765038 42 18130240263484268113", "14790565 3 18335986453835145492", "15183329 4 18409158909955980276", "15415430 10 8646771101498841661", "15475509 35 16227174678372418515", "15475509 8 17626117347202219998", "15664445 248 17769101146387536342", "15927050 60 18409448098558032194", "1601671 61 18333728022675863980", "17913733 40 18339378400130694539", "18608769 82 18340488980353454467", "19784866 34 18410290302830881003", "20739085 24 18041847181656534860", "21033648 144 18261385608367174431", "21033648 29 18198616817014000216", "21236236 1 18338515343526735415", "21279426 13 18412548682919527526", "21304253 335 18335143102714838038", "21421861 104 17896872171720610730", "21756936 100 18343299275890977575", "23559900 14 18267581502724534656", "25147074 1 18337653270423626855", "2838139 119 18201716275514847284", "293599 30 18409729569112005686", "335352 9 18409446995304195030", "350125 39 18263640680813757906", "3680242 22 18189323590307307130", "38570 142 18270413701898980903", "38695281 34 18202282498349809030", "4280585 95 10159694668786021045", "444735 79 18043551571742776043", "5104073 3 18187356658283409098", "5385378 56 18335987462930647706", "59124914 9 18411980256492459136", "59755656 215 18341337700065863492", "59755656 520 18409728469447501246", "633830 44 18341887524251081726", "636775 72 18054783155872168280", "7226269 152 18202284710268346816", "7288768 16 18113621162546796947", "7495541 125 12540698132732649844", "7808743 9 18412823595075128129", "79837 15 18115591589909728867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46136, 10, -2 }, { 1431, 10, -2 }, { 33, 10, -1 }, { 86, 10, -2 }, { 315, 10, -2 }, { 164, 10, -2 }, { 7, 10, -2 }, { -1254, 10, -2 }, { -105, 10, -2 }, { -81, 10, -2 }, { -86, 10, -2 }, { -81, 10, -2 }, { -4, 10, -2 }, { -73, 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 { 1028486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2497, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 50, 4, 5, 20, 48, 47, 39, 26, 14, 32, 38, 43, 28, 55, 19, 15, 11, 61, 7, 62, 13, 9, 49, 29, 23, 12, 8, 56, 36, 42, 30, 45, 33, 27, 40, 51, 64, 31, 41, 18, 22, 3, 37, 52, 6, 54, 17, 46, 25, 57, 53, 2, 58, 10, 60, 44, 34, 24, 16, 21, 65, 63, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.28", "10 0.09", "12 -0.15", "13 -0.01", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.3", "18 0.14", "19 0.48", "2 -0.28", "20 -0.04", "21 0.26", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "5 -0.73", "6 -0.71", "9 0.14" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 9 13 rings", "5 2 20 22 23 24 rings", "5 4 6 11 17 18 rings", "6 7 9 10 12 14 15 rings" } } }, count { heavy-atom 24, 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 2 } } }