PC-Compound ::= { id { id cid 2118 }, 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 }, element { cl, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 6, 8, 11, 9, 10, 5, 8, 11, 7, 12, 9, 13, 10, 14, 23, 24, 17, 15, 25, 16, 26, 18, 19, 16, 27, 28, 29, 30, 20, 31, 21, 32, 22, 33, 22, 34, 35 }, order { single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -10909, 10, -4 }, { 2162, 10, -3 }, { -2989, 10, -4 }, { 30015, 10, -4 }, { 37929, 10, -4 }, { 13321, 10, -4 }, { -5, 10, -3 }, { 20459, 10, -4 }, { -7501, 10, -4 }, { 10394, 10, -4 }, { 32978, 10, -4 }, { 18786, 10, -4 }, { -7379, 10, -4 }, { -21293, 10, -4 }, { 11264, 10, -4 }, { -1733, 10, -4 }, { 38208, 10, -4 }, { -24604, 10, -4 }, { -30611, 10, -4 }, { -37485, 10, -4 }, { -43492, 10, -4 }, { -46928, 10, -4 }, { 11935, 10, -4 }, { 11568, 10, -4 }, { 29127, 10, -4 }, { -17587, 10, -4 }, { 15814, 10, -4 }, { 44975, 10, -4 }, { 44159, 10, -4 }, { 303, 10, -2 }, { -17419, 10, -4 }, { -28202, 10, -4 }, { -40137, 10, -4 }, { -50853, 10, -4 }, { -56952, 10, -4 } }, y { { 4462, 10, -3 }, { -4252, 10, -4 }, { -1786, 10, -3 }, { -24389, 10, -4 }, { -17788, 10, -4 }, { 7097, 10, -4 }, { 6054, 10, -4 }, { -16148, 10, -4 }, { -6943, 10, -4 }, { -1831, 10, -3 }, { -572, 10, -3 }, { 19745, 10, -4 }, { 17819, 10, -4 }, { -7614, 10, -4 }, { 31295, 10, -4 }, { 30345, 10, -4 }, { 3867, 10, -4 }, { 363, 10, -4 }, { -16211, 10, -4 }, { -266, 10, -4 }, { -1684, 10, -3 }, { -8867, 10, -4 }, { -28198, 10, -4 }, { -11071, 10, -4 }, { 21417, 10, -4 }, { 17302, 10, -4 }, { 40998, 10, -4 }, { 1112, 10, -3 }, { -1548, 10, -4 }, { 8931, 10, -4 }, { 6853, 10, -4 }, { -22444, 10, -4 }, { 5867, 10, -4 }, { -23523, 10, -4 }, { -937, 10, -3 } }, z { { 7689, 10, -4 }, { -813, 10, -4 }, { 11063, 10, -4 }, { 2274, 10, -4 }, { -6808, 10, -4 }, { 534, 10, -4 }, { 4847, 10, -4 }, { 6017, 10, -4 }, { 588, 10, -3 }, { 16634, 10, -4 }, { -8347, 10, -4 }, { -2185, 10, -4 }, { 7206, 10, -4 }, { 193, 10, -4 }, { -26, 10, -4 }, { 4816, 10, -4 }, { -18304, 10, -4 }, { -10675, 10, -4 }, { 5848, 10, -4 }, { -15989, 10, -4 }, { 532, 10, -4 }, { -10387, 10, -4 }, { 21099, 10, -4 }, { 24789, 10, -4 }, { -4831, 10, -4 }, { 10955, 10, -4 }, { -186, 10, -3 }, { -13699, 10, -4 }, { -25759, 10, -4 }, { -23907, 10, -4 }, { -15589, 10, -4 }, { 14413, 10, -4 }, { -24552, 10, -4 }, { 4903, 10, -4 }, { -14537, 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 "0000084600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828601, 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 { 38094, 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 16966076552951513977", "104564 63 18197213642392066977", "10906281 52 18193849356081933760", "1100329 8 18195806271983556849", "116883 192 18199468753551613165", "12035759 4 18045778983660904697", "12293681 160 18261685864913967160", "12553582 1 18339935847803702178", "12623949 98 17690873432750528859", "12707595 3 18410566310372350119", "12730499 353 17975976789347405875", "12788726 201 18124874564945989865", "13134695 92 18342448287923984205", "13140716 1 18340764845369725193", "13911987 19 17974873936235282036", "14790565 3 17691973661326483641", "14866123 147 17691965960507436163", "15210252 30 17748826327853561325", "15230672 131 17255117273964859780", "16752209 62 18125147243681640783", "16945 1 18338245946050743810", "1813 80 17917439726065158527", "18186145 218 18334857277015403259", "20645477 70 18268982262788720847", "21524375 3 17398657395096848153", "22112679 90 18129957692958041729", "221357 26 18408597076947289783", "221490 88 18191871334536801587", "22620623 9 17843134601574392484", "23114952 82 18116431625388201637", "23402539 116 18341335479241210578", "23419403 2 17175688240128809746", "23557571 272 18055051200026162442", "23558518 356 18191037698780210402", "23559900 14 18335423525888842740", "238 59 17691095542482364087", "25 1 18049156971403048585", "25147074 1 17899140408569355114", "266924 87 18339084886313809836", "2748010 2 17615424974752598488", "2838139 119 15792302630151300694", "3298306 158 17761499488270657844", "3323516 105 18261956374665175647", "3524813 1 17968933214226685543", "394222 165 12965418699401346106", "5262128 65 18271537454174651446", "6438718 38 17843962533909618469", "7164475 11 18267305322624744694", "7364860 26 18267296723941819561", "7471813 234 18338222783366229302", "81228 2 18051959338763376665", "9981440 41 14423519638053846548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4347, 10, -1 }, { 704, 10, -2 }, { 399, 10, -2 }, { 134, 10, -2 }, { 425, 10, -2 }, { 521, 10, -2 }, { 27, 10, -2 }, { -498, 10, -2 }, { 381, 10, -2 }, { -1, 10, 0 }, { -152, 10, -2 }, { -7, 10, -2 }, { -27, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 962793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2334, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.18", "10 0.43", "11 0.01", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 0.18", "17 0.18", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.7", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.34", "5 -0.34", "6 -0.02", "7 0.09", "8 0.01", "9 0.28" } }, { 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 { 12, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 3 acceptor", "3 2 4 8 cation", "3 2 5 11 cation", "5 2 4 5 8 11 rings", "6 14 18 19 20 21 22 rings", "6 6 7 12 13 15 16 rings", "7 2 3 6 7 8 9 10 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 } }