PC-Compounds ::= { { id { id cid 69876103 }, 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 { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 12, 14, 5, 6, 22, 7, 9, 8, 10, 12, 13, 14, 15, 11, 22, 11, 23, 24, 16, 17, 25, 18, 19, 26, 20, 27, 20, 28, 21, 29, 21, 30, 31, 32 }, order { single, single, single, double, triple, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 1987, 10, -3 }, { -26187, 10, -4 }, { -2712, 10, -4 }, { 35376, 10, -4 }, { 9522, 10, -4 }, { -13298, 10, -4 }, { 20395, 10, -4 }, { -26275, 10, -4 }, { 1166, 10, -3 }, { -12229, 10, -4 }, { 523, 10, -4 }, { 25783, 10, -4 }, { 25478, 10, -4 }, { -32925, 10, -4 }, { -32096, 10, -4 }, { 36254, 10, -4 }, { 35951, 10, -4 }, { -45397, 10, -4 }, { -44568, 10, -4 }, { 41338, 10, -4 }, { -51219, 10, -4 }, { 24752, 10, -4 }, { -20969, 10, -4 }, { 1609, 10, -4 }, { 21403, 10, -4 }, { -2706, 10, -3 }, { 4057, 10, -3 }, { 39909, 10, -4 }, { -50718, 10, -4 }, { -49101, 10, -4 }, { 49492, 10, -4 }, { -60929, 10, -4 } }, y { { 6039, 10, -4 }, { 353, 10, -4 }, { 1423, 10, -4 }, { -28408, 10, -4 }, { -4319, 10, -4 }, { -6983, 10, -4 }, { 5235, 10, -4 }, { -505, 10, -4 }, { -17999, 10, -4 }, { -20787, 10, -4 }, { -26322, 10, -4 }, { 10518, 10, -4 }, { 9144, 10, -4 }, { 3205, 10, -4 }, { 1988, 10, -4 }, { 1971, 10, -3 }, { 18336, 10, -4 }, { 9407, 10, -4 }, { 8191, 10, -4 }, { 23619, 10, -4 }, { 119, 10, -2 }, { -23745, 10, -4 }, { -27219, 10, -4 }, { -37132, 10, -4 }, { 5141, 10, -4 }, { -827, 10, -4 }, { 23927, 10, -4 }, { 21381, 10, -4 }, { 12362, 10, -4 }, { 10134, 10, -4 }, { 30775, 10, -4 }, { 16729, 10, -4 } }, z { { -25086, 10, -4 }, { -24891, 10, -4 }, { 2362, 10, -4 }, { 931, 10, -4 }, { 2043, 10, -4 }, { 2152, 10, -4 }, { 2268, 10, -4 }, { 2466, 10, -4 }, { 1529, 10, -4 }, { 164, 10, -3 }, { 1327, 10, -4 }, { -9463, 10, -4 }, { 14655, 10, -4 }, { -922, 10, -3 }, { 14894, 10, -4 }, { -8807, 10, -4 }, { 15311, 10, -4 }, { -8478, 10, -4 }, { 15637, 10, -4 }, { 358, 10, -3 }, { 395, 10, -3 }, { 1199, 10, -4 }, { 1474, 10, -4 }, { 92, 10, -3 }, { 23911, 10, -4 }, { 24115, 10, -4 }, { -1785, 10, -3 }, { 24955, 10, -4 }, { -17485, 10, -4 }, { 25313, 10, -4 }, { 4093, 10, -4 }, { 453, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042A398700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 673076, 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 { 25373, 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 { "10165383 225 18190486984650688156", "10483366 6 14464364931563422913", "10498660 4 18342741857597399529", "11543360 7 15841272644215819977", "11582403 64 16628242633420203226", "11595378 159 14779270795618301063", "11725454 13 16986848350698253744", "12035758 1 18189313712051181922", "12236239 1 17631441273251566523", "12403259 118 17458625678815776141", "12422481 6 17897136140753345192", "12633257 1 16081087078411475317", "13134695 92 18193548961626311622", "13140716 1 18409167701243125107", "13224815 77 18333453157669490067", "13464514 151 18059583520126078320", "13965767 371 18040987501398706468", "14178342 30 18192150614642506866", "14341114 176 15502371240180330260", "14848178 96 18271242823908746840", "15163728 17 18120671364148310668", "15342168 16 18408324406379495341", "17980427 23 17630582588761363194", "1798214 55 18410577322436369041", "1813 80 17770507426112126342", "18186145 218 18343029882229970013", "18785283 64 18333454218426568778", "19752476 56 17846506910947810304", "19784866 34 18342175604587085849", "204376 136 18408884074782450969", "21033648 29 17822283540337924837", "21864079 5 17845670148576970889", "22122407 14 17983596121708492521", "22149856 69 18189071858690829673", "22182313 1 17749940060249266838", "23419403 2 17976791248427766342", "23559900 14 16588594080671678523", "283562 15 17762328515447712386", "350125 39 18265902345555866712", "4280585 95 14329520989042653588", "469060 322 18046916154321886619", "474 4 18341323431699326339", "495365 180 18412260610298017571", "5104073 3 18335711511999103859", "5895379 119 16629133039690119968", "6049 1 17458911418568053911", "633830 44 18129946805437674092", "6823239 73 17095819714859459326", "7097593 13 15936679454196038144", "7808743 9 18047198719856630924", "9862522 239 17823398552202030940", "9971528 1 17843960356377342058", "9981440 41 17984400100256013922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44653, 10, -2 }, { 929, 10, -2 }, { 271, 10, -2 }, { 184, 10, -2 }, { 61, 10, -1 }, { 183, 10, -2 }, { -99, 10, -2 }, { -602, 10, -2 }, { 127, 10, -2 }, { -327, 10, -2 }, { 36, 10, -2 }, { 39, 10, -2 }, { -76, 10, -2 }, { -2, 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 { 971061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2408, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 16, 11, 14, 12, 13, 15, 7, 10, 9, 5, 6, 2, 3, 4 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.48", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "4 -0.56", "5 0.31", "6 0.31", "9 0.07" } }, { 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 { 2, 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 { "5", "1 3 acceptor", "1 4 acceptor", "6 3 5 6 9 10 11 rings", "6 7 12 13 16 17 20 rings", "6 8 14 15 18 19 21 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 1 } } }