PC-Compound ::= { id { id cid 141302 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, s, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 12, 13, 14 }, aid2 { 10, 5, 11, 11, 13, 11, 14, 6, 7, 8, 15, 9, 16, 10, 17, 10, 18, 13, 14, 19, 20, 21 }, order { single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 46971, 10, -4 }, { -6211, 10, -4 }, { -17908, 10, -4 }, { -27346, 10, -4 }, { 8851, 10, -4 }, { 11173, 10, -4 }, { 18318, 10, -4 }, { 22962, 10, -4 }, { 30108, 10, -4 }, { 32429, 10, -4 }, { -18512, 10, -4 }, { -36987, 10, -4 }, { -27349, 10, -4 }, { -36497, 10, -4 }, { 3961, 10, -4 }, { 16681, 10, -4 }, { 24643, 10, -4 }, { 37396, 10, -4 }, { -44442, 10, -4 }, { -26936, 10, -4 }, { -43665, 10, -4 } }, y { { -14442, 10, -4 }, { 19157, 10, -4 }, { -1058, 10, -4 }, { 5117, 10, -4 }, { 9637, 10, -4 }, { -223, 10, -4 }, { 12052, 10, -4 }, { -7669, 10, -4 }, { 4606, 10, -4 }, { -5255, 10, -4 }, { 6314, 10, -4 }, { -12931, 10, -4 }, { -10646, 10, -4 }, { -4659, 10, -4 }, { -2242, 10, -4 }, { 19692, 10, -4 }, { -15315, 10, -4 }, { 6595, 10, -4 }, { -20698, 10, -4 }, { -16645, 10, -4 }, { -57, 10, -2 } }, z { { -104, 10, -4 }, { -1757, 10, -4 }, { 11202, 10, -4 }, { -10093, 10, -4 }, { -1289, 10, -4 }, { -10878, 10, -4 }, { 8666, 10, -4 }, { -10511, 10, -4 }, { 9032, 10, -4 }, { -556, 10, -4 }, { -27, 10, -4 }, { 2581, 10, -4 }, { 12188, 10, -4 }, { -8454, 10, -4 }, { -1876, 10, -3 }, { 16226, 10, -4 }, { -18053, 10, -4 }, { 16847, 10, -4 }, { 3633, 10, -4 }, { 21216, 10, -4 }, { -16529, 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 "000227F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 325746, 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 { 20297, 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 { "10465860 71 17022904557644514884", "10498660 4 10303820852120761627", "10751810 167 16081085982930667811", "11127187 94 17748545957136534371", "11132069 177 13038909958191354049", "11471102 22 17846498119307763740", "11543360 7 17313115150501955870", "12251169 10 16845574222794565868", "12363563 72 18409453591403237995", "12500047 106 17972029241428692652", "13296908 3 18408884061713055905", "13693222 15 17846497045228362089", "14115302 16 17458346351164003077", "14993402 34 16081089268754742010", "15775835 57 11527950040797793781", "17834072 14 18336537291742992801", "18186145 218 13190344581813782869", "19050596 39 16272209712552173555", "19433438 48 17203604878506573263", "200 152 17418082209674823517", "20201158 50 18407758149053141243", "20279233 1 18410007758317337547", "20281407 28 18411422795449037652", "20281475 54 18410019852829367441", "20645476 183 15502375647058999339", "20645477 70 18201429285836733927", "20671657 53 18040440996653242748", "20711985 344 18115865209443898085", "20871999 31 17385726876361054268", "21119208 17 15719391728547137350", "231179 274 9295289435045078934", "23403322 49 18333731290755852411", "23557571 272 17531235214473792605", "23559900 14 18187075153389600112", "25 1 11530478917758177084", "26918003 58 17775282768409400355", "27216 239 11167932567975692143", "3082319 5 15213298651132646739", "3286 77 17704067417204900368", "4028521 119 11025793206384370583", "549884 4 13118274919144470005", "57812782 119 18410568509210625563", "74978 22 15502380070769669025", "76465 3 18412536592217492666", "81228 2 18265056842789793169", "90316 7 15554180211306942123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28387, 10, -2 }, { 791, 10, -2 }, { 161, 10, -2 }, { 119, 10, -2 }, { 149, 10, -2 }, { 29, 10, -2 }, { 4, 10, -2 }, { -451, 10, -2 }, { 21, 10, -2 }, { 11, 10, -2 }, { 1, 10, -1 }, { -26, 10, -2 }, { -9, 10, -2 }, { 71, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 582804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1654, 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 "2012.02.08" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.18", "10 0.18", "11 0.72", "12 -0.15", "13 0.16", "14 0.16", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.2", "20 0.15", "21 0.15", "3 -0.62", "4 -0.62", "5 0.1", "6 -0.15", "7 -0.15", "8 -0.15", "9 -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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 3 acceptor", "3 3 4 11 cation", "6 3 4 11 12 13 14 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 } }