PC-Compounds ::= { { id { id cid 5148266 }, 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 }, element { cl, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 22, 23, 23, 23 }, aid2 { 18, 9, 22, 9, 10, 26, 8, 18, 7, 8, 11, 9, 12, 13, 15, 16, 17, 24, 18, 25, 21, 27, 19, 20, 22, 19, 28, 20, 29, 21, 30, 31, 32, 33, 23, 34, 35, 36 }, order { single, double, double, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, 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, 35, 36 }, conformers { { x { { -43989, 10, -4 }, { -2088, 10, -4 }, { 6631, 10, -3 }, { 4243, 10, -4 }, { -45458, 10, -4 }, { -27344, 10, -4 }, { -18934, 10, -4 }, { -40718, 10, -4 }, { -4941, 10, -4 }, { 18341, 10, -4 }, { -22732, 10, -4 }, { -23789, 10, -4 }, { -4907, 10, -3 }, { 45892, 10, -4 }, { 25671, 10, -4 }, { 24467, 10, -4 }, { -31302, 10, -4 }, { -37013, 10, -4 }, { 39553, 10, -4 }, { 3835, 10, -3 }, { -44487, 10, -4 }, { 60365, 10, -4 }, { 68672, 10, -4 }, { -12477, 10, -4 }, { -17422, 10, -4 }, { 433, 10, -4 }, { -59442, 10, -4 }, { 20824, 10, -4 }, { 19345, 10, -4 }, { -27706, 10, -4 }, { 45037, 10, -4 }, { 43071, 10, -4 }, { -51244, 10, -4 }, { 65903, 10, -4 }, { 67425, 10, -4 }, { 79254, 10, -4 } }, y { { -35253, 10, -4 }, { -3829, 10, -4 }, { 198, 10, -3 }, { -3157, 10, -4 }, { -9385, 10, -4 }, { 5599, 10, -4 }, { -5413, 10, -4 }, { 312, 10, -3 }, { -399, 10, -3 }, { -1988, 10, -4 }, { 18783, 10, -4 }, { -18309, 10, -4 }, { 14063, 10, -4 }, { 318, 10, -4 }, { -1302, 10, -4 }, { -1546, 10, -4 }, { 29538, 10, -4 }, { -19738, 10, -4 }, { -141, 10, -4 }, { -383, 10, -4 }, { 27172, 10, -4 }, { 1539, 10, -4 }, { 2322, 10, -4 }, { 2095, 10, -3 }, { -26959, 10, -4 }, { -345, 10, -3 }, { 12476, 10, -4 }, { -1648, 10, -4 }, { -2027, 10, -4 }, { 39712, 10, -4 }, { 376, 10, -4 }, { -41, 10, -4 }, { 35505, 10, -4 }, { 11178, 10, -4 }, { -6801, 10, -4 }, { 3201, 10, -4 } }, z { { -4123, 10, -4 }, { 19375, 10, -4 }, { 10598, 10, -4 }, { -3209, 10, -4 }, { -3994, 10, -4 }, { 1311, 10, -4 }, { 341, 10, -3 }, { -2431, 10, -4 }, { 7319, 10, -4 }, { -249, 10, -3 }, { 2851, 10, -4 }, { 1808, 10, -4 }, { -4514, 10, -4 }, { -1094, 10, -4 }, { -14213, 10, -4 }, { 9916, 10, -4 }, { 702, 10, -4 }, { -1872, 10, -4 }, { -13509, 10, -4 }, { 10619, 10, -4 }, { -2984, 10, -4 }, { -357, 10, -4 }, { -1312, 10, -3 }, { 5738, 10, -4 }, { 3393, 10, -4 }, { -12647, 10, -4 }, { -7409, 10, -4 }, { -2393, 10, -3 }, { 19408, 10, -4 }, { 1902, 10, -4 }, { -22864, 10, -4 }, { 20404, 10, -4 }, { -468, 10, -3 }, { -18898, 10, -4 }, { -1901, 10, -3 }, { -10454, 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 "004E8E6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 778411, 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 { 35554, 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 { "10087517 78 18187363225230758828", "10291535 26 17917717855405115081", "10411042 1 18122624127280924743", "10595046 47 18334294310050995702", "10906281 52 17168442497436189158", "10912923 1 17822285791217162570", "10937287 8 17550113554472088073", "11056379 131 18411702118837413847", "11089746 13 17895196623642970396", "11101153 10 18191310592112226668", "11315181 36 17967814985315880748", "11545043 162 18273214222729735658", "11796584 16 18270964536409796622", "12107183 9 17757541959369389362", "12166972 35 17458909360946507556", "12236239 1 17749107781750397992", "12390115 104 18057330488126959921", "12403259 415 17917988399774024344", "12616971 3 17022628567726065924", "12788726 201 17534083014082969771", "13583140 156 17917706903122244350", "13911987 19 16630804422082115596", "14508225 48 18268134544035066599", "15183329 4 18337956680319953498", "15463212 79 18187923933400681347", "15961568 22 18193267723047460192", "16992828 155 17459463351962855269", "17844677 252 18339365266041457976", "17980427 23 17895203215963914436", "18927931 339 18411703227076113415", "19427546 20 18333445457283817007", "19489759 90 18411138039259659730", "20511986 3 17894618249924048852", "20645477 56 18412266099688208489", "20645477 70 16558475171526019278", "21033648 29 17560505257998195080", "21033650 10 18191612786332491108", "21065201 7 18342454837612070794", "21315763 129 18411979204658143872", "21426921 1 18411136957175944291", "21756936 100 17676497124700210377", "21792961 116 17704080569228184486", "22061861 79 17275109393042942356", "2297311 6 18341617053001889771", "23081809 10 17821446872693618642", "23402539 116 18334572460206015830", "23557571 272 18273496775474270569", "23559900 14 18201720613695352382", "23569914 152 15547713734311432012", "25147074 1 17895741924847987162", "34797466 226 18059306456413467004", "4169191 19 16299527144212784756", "441001 317 18411981342897690592", "474 4 17312827039331274401", "5283173 99 18343019956740352000", "531348 171 18339364071851106770", "542803 24 17894351077457062804", "5969126 39 18200866400999275911", "6327066 14 18044086857564319933", "633830 44 17240491255856224251", "7808743 9 18336543794571866673", "9981440 41 18333737888253166875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4535, 10, -1 }, { 1537, 10, -2 }, { 261, 10, -2 }, { 118, 10, -2 }, { 2214, 10, -2 }, { 34, 10, -2 }, { -9, 10, -2 }, { -12, 10, -1 }, { 28, 10, -1 }, { -735, 10, -2 }, { 32, 10, -2 }, { 142, 10, -2 }, { 7, 10, -2 }, { -14, 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 { 990898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2467, 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, 7, 9, 6, 3, 10, 8, 12, 4, 5, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.12", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.49", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.42", "23 0.06", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.55", "5 -0.62", "7 0.09", "8 0.31", "9 0.54" } }, { 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 { 4, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 10 14 15 16 19 20 rings", "6 5 6 7 8 12 18 rings", "6 6 8 11 13 17 21 rings" } } }, count { heavy-atom 23, 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 9 } } }