PC-Compound ::= { id { id cid 878890 }, 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 }, element { o, 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, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 14, 34, 5, 7, 12, 9, 12, 10, 21, 6, 22, 23, 8, 11, 9, 13, 10, 15, 17, 14, 16, 24, 25, 18, 26, 16, 20, 27, 28, 19, 29, 19, 30, 31, 21, 32, 33 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 37743, 10, -4 }, { -14079, 10, -4 }, { -25094, 10, -4 }, { 39863, 10, -4 }, { -3563, 10, -4 }, { 7647, 10, -4 }, { -2489, 10, -3 }, { 1874, 10, -3 }, { -31696, 10, -4 }, { 29099, 10, -4 }, { 6755, 10, -4 }, { -14501, 10, -4 }, { -29296, 10, -4 }, { 27948, 10, -4 }, { 19893, 10, -4 }, { 1692, 10, -3 }, { -43626, 10, -4 }, { -41188, 10, -4 }, { -4824, 10, -3 }, { 30972, 10, -4 }, { 4059, 10, -3 }, { -438, 10, -4 }, { -8205, 10, -4 }, { -1626, 10, -4 }, { -7176, 10, -4 }, { -24009, 10, -4 }, { 12607, 10, -4 }, { 16183, 10, -4 }, { -49181, 10, -4 }, { -4503, 10, -3 }, { -57458, 10, -4 }, { 32065, 10, -4 }, { 4948, 10, -3 }, { 35334, 10, -4 } }, y { { 24303, 10, -4 }, { -7591, 10, -4 }, { -2057, 10, -3 }, { -2999, 10, -4 }, { -3356, 10, -4 }, { 3546, 10, -4 }, { -234, 10, -4 }, { -3467, 10, -4 }, { -8588, 10, -4 }, { 3413, 10, -4 }, { 1735, 10, -3 }, { -19597, 10, -4 }, { 12566, 10, -4 }, { 17216, 10, -4 }, { -17363, 10, -4 }, { 24191, 10, -4 }, { -4066, 10, -4 }, { 16904, 10, -4 }, { 8753, 10, -4 }, { -23996, 10, -4 }, { -16415, 10, -4 }, { -12065, 10, -4 }, { 3332, 10, -4 }, { 22991, 10, -4 }, { -27412, 10, -4 }, { 189, 10, -2 }, { -23439, 10, -4 }, { 34975, 10, -4 }, { -10323, 10, -4 }, { 26795, 10, -4 }, { 12399, 10, -4 }, { -34726, 10, -4 }, { -21052, 10, -4 }, { 33725, 10, -4 } }, z { { -10336, 10, -4 }, { 6981, 10, -4 }, { -7014, 10, -4 }, { -7483, 10, -4 }, { 16254, 10, -4 }, { 9131, 10, -4 }, { 3272, 10, -4 }, { 4109, 10, -4 }, { -5542, 10, -4 }, { -2552, 10, -4 }, { 759, 10, -3 }, { 705, 10, -4 }, { 6651, 10, -4 }, { -395, 10, -3 }, { 552, 10, -3 }, { 1041, 10, -4 }, { -11431, 10, -4 }, { 7, 10, -2 }, { -8184, 10, -4 }, { 448, 10, -4 }, { -5912, 10, -4 }, { 22099, 10, -4 }, { 23617, 10, -4 }, { 11537, 10, -4 }, { 2059, 10, -4 }, { 13665, 10, -4 }, { 1074, 10, -3 }, { -97, 10, -4 }, { -18343, 10, -4 }, { 3071, 10, -4 }, { -12643, 10, -4 }, { 1508, 10, -4 }, { -1006, 10, -3 }, { -10411, 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 "000D692A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 573808, 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 { 35661, 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 { "10062212 137 17845929646279685439", "10165383 225 16298964034528012107", "10498660 4 17386271156635095621", "10756046 5 18340485659615454759", "10906281 52 18260842492620081544", "11265709 11 17972308509351597002", "116883 192 18126289640705618972", "12363563 72 15554445197661635795", "12553582 1 18267884795518067194", "12707595 3 16343702174740299683", "12788726 201 17488480606228182609", "13004483 165 17975116653416914642", "13464514 151 18260551164492463080", "13544653 18 11024099954625428137", "15099037 51 18339359643865879407", "15163728 17 17171267267135404684", "15210252 30 17385446501218355668", "17349148 13 17346599634337694111", "17492 89 18341046414931155335", "1813 80 16882696875159801842", "18186145 218 17603305942420873955", "18335252 114 18194670472778451453", "19862831 5 18343022189875010179", "20645477 70 18342745130230356790", "20775438 99 16980350301708569055", "21033648 29 16877939404721721677", "21634736 98 18410578353476277536", "21756936 100 11891919219568910058", "221357 26 18336539426901148805", "22393880 68 18199755911091978940", "23557571 272 17389105847677134963", "23559900 14 18131624587172088576", "25 1 18040157288203828530", "2637199 183 18260828155660343387", "2748010 2 16683736312244924408", "2838139 119 16009894894967218534", "3004659 81 18342453699450862550", "3009799 131 18259985943071151662", "3082319 5 18413669132095873483", "34934 24 18411698764705040362", "4280585 95 17984718718653654526", "474 4 17677050273174356037", "5161694 15 18411417310791560015", "5281201 14 18407760352360723823", "543358 83 18410858728941184912", "633830 44 18113894936504610177", "6442390 28 16877953758391532147", "7399639 24 17617381022796469609", "74978 22 18412260653432293875", "7832392 63 18410009944413733657", "93112 12 18412261757170239043", "9709674 26 18339357590824318555", "9971528 1 18341323393371681162", "9981440 41 17832696147276105752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41136, 10, -2 }, { 904, 10, -2 }, { 268, 10, -2 }, { 109, 10, -2 }, { 41, 10, -1 }, { 32, 10, -2 }, { -12, 10, -2 }, { 43, 10, -2 }, { 356, 10, -2 }, { -183, 10, -2 }, { 28, 10, -2 }, { 17, 10, -2 }, { 4, 10, -2 }, { -63, 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 { 933497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2163, 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 { 2, 18, 20, 5, 26, 21, 15, 8, 22, 12, 25, 3, 16, 24, 11, 4, 1, 10, 19, 7, 23, 13, 9, 6, 14, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.53", "10 0.31", "11 -0.15", "12 0.04", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "21 0.16", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.62", "5 0.4", "6 -0.14", "7 -0.15", "9 0.23" } }, { 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 { "7", "1 1 donor", "1 4 acceptor", "3 2 3 12 cation", "5 2 3 7 9 12 rings", "6 4 8 10 15 20 21 rings", "6 6 8 10 11 14 16 rings", "6 7 9 13 17 18 19 rings" } } }, count { heavy-atom 21, 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 3 } }