PC-Compounds ::= { { id { id cid 21083682 }, 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 }, element { s, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 18, 26, 15, 16, 7, 15, 30, 9, 16, 33, 8, 12, 8, 11, 10, 10, 13, 27, 13, 28, 15, 18, 29, 16, 17, 31, 32, 19, 20, 21, 22, 34, 23, 35, 24, 36, 25, 37, 25, 38, 26, 39, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -51865, 10, -4 }, { -51573, 10, -4 }, { 35367, 10, -4 }, { -28765, 10, -4 }, { 2008, 10, -3 }, { -27602, 10, -4 }, { -16458, 10, -4 }, { -16066, 10, -4 }, { 7873, 10, -4 }, { -3774, 10, -4 }, { -4864, 10, -4 }, { -39013, 10, -4 }, { 7324, 10, -4 }, { 43405, 10, -4 }, { -40503, 10, -4 }, { 32743, 10, -4 }, { 54261, 10, -4 }, { -50914, 10, -4 }, { 52933, 10, -4 }, { 6564, 10, -3 }, { -62177, 10, -4 }, { 62986, 10, -4 }, { 75693, 10, -4 }, { -71714, 10, -4 }, { 74364, 10, -4 }, { -67377, 10, -4 }, { -334, 10, -3 }, { -5232, 10, -4 }, { 15884, 10, -4 }, { -29058, 10, -4 }, { 3906, 10, -3 }, { 47737, 10, -4 }, { 19553, 10, -4 }, { 44103, 10, -4 }, { 66786, 10, -4 }, { -6365, 10, -3 }, { 61949, 10, -4 }, { 84551, 10, -4 }, { -81246, 10, -4 }, { 82189, 10, -4 }, { -7257, 10, -3 } }, y { { 21142, 10, -4 }, { -19186, 10, -4 }, { -17228, 10, -4 }, { -21758, 10, -4 }, { 37, 10, -3 }, { 4947, 10, -4 }, { -16253, 10, -4 }, { -2998, 10, -4 }, { -5204, 10, -4 }, { 2482, 10, -4 }, { -24012, 10, -4 }, { -85, 10, -4 }, { -18437, 10, -4 }, { 397, 10, -3 }, { -14582, 10, -4 }, { -5708, 10, -4 }, { 6535, 10, -4 }, { 8303, 10, -4 }, { 16973, 10, -4 }, { -153, 10, -3 }, { 7514, 10, -4 }, { 19348, 10, -4 }, { 846, 10, -4 }, { 17582, 10, -4 }, { 11285, 10, -4 }, { 25682, 10, -4 }, { 12819, 10, -4 }, { -34338, 10, -4 }, { -24999, 10, -4 }, { -31472, 10, -4 }, { 13537, 10, -4 }, { -328, 10, -4 }, { 10073, 10, -4 }, { 23308, 10, -4 }, { -9704, 10, -4 }, { 328, 10, -4 }, { 27471, 10, -4 }, { -5435, 10, -4 }, { 18857, 10, -4 }, { 13132, 10, -4 }, { 34059, 10, -4 } }, z { { -10521, 10, -4 }, { 768, 10, -3 }, { -6037, 10, -4 }, { 5898, 10, -4 }, { -9206, 10, -4 }, { -2614, 10, -4 }, { 2217, 10, -4 }, { -2119, 10, -4 }, { -5386, 10, -4 }, { -5925, 10, -4 }, { 279, 10, -3 }, { 973, 10, -4 }, { -1027, 10, -4 }, { -14229, 10, -4 }, { 5281, 10, -4 }, { -9341, 10, -4 }, { -4108, 10, -4 }, { 77, 10, -3 }, { 505, 10, -3 }, { -389, 10, -3 }, { 8662, 10, -4 }, { 14425, 10, -4 }, { 5486, 10, -4 }, { 5394, 10, -4 }, { 14643, 10, -4 }, { -4868, 10, -4 }, { -9302, 10, -4 }, { 6155, 10, -4 }, { -341, 10, -4 }, { 8851, 10, -4 }, { -17367, 10, -4 }, { -23354, 10, -4 }, { -12225, 10, -4 }, { 4989, 10, -4 }, { -10959, 10, -4 }, { 16616, 10, -4 }, { 21559, 10, -4 }, { 5662, 10, -4 }, { 10358, 10, -4 }, { 21944, 10, -4 }, { -9307, 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 "0141B62200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705514, 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 { 45703, 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 17749400273033769717", "10280341 67 18264481794478222397", "10319926 262 18260269693889892850", "10411042 1 17831308560214830587", "10554248 39 16343715296356051740", "10835480 77 18272933799582019452", "11408170 108 12540699211440088529", "117089 54 9870020677350631853", "12236239 1 17386007308262085726", "125118 31 18341897407282695824", "12760667 363 8790877485340218221", "12778500 126 18334005078822103264", "12838862 33 18187356598802972973", "13288520 33 9871746876303373911", "13668630 136 11674873386536038704", "13673619 4 11169913887881562990", "13685833 64 11314310542454840844", "14123256 34 8718824297179204053", "14556957 393 15410905067036341161", "14598715 104 18272360988405221353", "14767858 380 13470689243655011972", "15238133 3 18260835934094237860", "15348495 7 18266177413105555496", "15350500 55 17916859253558351552", "15352257 5 12035449437019673432", "15510800 12 9439108889217584301", "16079462 125 18272931630882114780", "18335252 114 16487257678093310160", "18927931 339 10735875072069366157", "20157964 124 17489592238806814966", "2026 5 10953732305153748601", "20554085 129 18130495367197952138", "20715895 44 18271807943416445976", "21033648 29 18200017552205174120", "21130935 74 18334012813721417986", "21150785 3 13902185984837409848", "21196832 93 12319154261654961212", "21756936 100 18410007737502163767", "21859007 373 18336263432239034428", "23081809 10 17386012818415119342", "23522609 53 16733852859560925078", "23559900 14 18342741814330734376", "249057 25 17386576893676651479", "255183 451 10015566308425562675", "2838139 119 18342451547572163765", "2916195 48 18342458170485385422", "397638 26 18335135388758616216", "4073 2 17968387822416510082", "4093350 32 18059859402966186382", "44249763 50 18202277039250488781", "465052 167 12396295955295385898", "504843 32 17418089966249182839", "5104073 3 18259989249378682523", "5385378 56 18187926123718243498", "563151 248 15140686894650031193", "58902169 19 15841545280530117844", "59682541 35 18261970587608627753", "6058803 2 17026301095313591486", "636775 72 18342457032515049737", "999808 66 11241969274290437409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 2299, 10, -2 }, { 252, 10, -2 }, { 114, 10, -2 }, { 1324, 10, -2 }, { 25, 10, -2 }, { -3, 10, -2 }, { -1615, 10, -2 }, { -571, 10, -2 }, { -287, 10, -2 }, { -35, 10, -2 }, { 107, 10, -2 }, { -34, 10, -2 }, { 233, 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 { 1117881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2772, 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, 20, 47, 36, 16, 44, 32, 49, 12, 40, 17, 9, 38, 31, 51, 15, 28, 35, 10, 37, 4, 30, 11, 50, 29, 41, 18, 22, 3, 46, 19, 48, 24, 25, 26, 1, 45, 43, 27, 39, 42, 33, 13, 7, 34, 23, 8, 14, 21, 5, 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 { "39", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.53", "13 -0.15", "14 0.2", "15 0.63", "16 0.57", "17 -0.14", "18 -0.05", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "5 -0.55", "6 -0.63", "7 0.12", "8 0.18", "9 0.12" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "5 1 18 21 24 26 rings", "6 17 19 20 22 23 25 rings", "6 4 6 7 8 12 15 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 26, 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 5 } } }