PC-Compounds ::= { { id { id cid 13718581 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 14, 5, 6, 9, 7, 8, 27, 7, 19, 20, 8, 21, 22, 23, 24, 25, 26, 10, 11, 12, 14, 28, 13, 15, 14, 16, 17, 29, 18, 30, 18, 31, 32 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 4671, 10, -4 }, { -19967, 10, -4 }, { 20265, 10, -4 }, { 4749, 10, -3 }, { 26997, 10, -4 }, { 29116, 10, -4 }, { 38205, 10, -4 }, { 40265, 10, -4 }, { 6685, 10, -4 }, { -1018, 10, -4 }, { 187, 10, -4 }, { -15758, 10, -4 }, { -22281, 10, -4 }, { -14526, 10, -4 }, { -2324, 10, -3 }, { -36255, 10, -4 }, { -3717, 10, -3 }, { -43665, 10, -4 }, { 31173, 10, -4 }, { 20089, 10, -4 }, { 23604, 10, -4 }, { 33363, 10, -4 }, { 33995, 10, -4 }, { 43765, 10, -4 }, { 47333, 10, -4 }, { 3611, 10, -3 }, { 54631, 10, -4 }, { 5632, 10, -4 }, { -18422, 10, -4 }, { -41534, 10, -4 }, { -4296, 10, -3 }, { -54509, 10, -4 } }, y { { -1863, 10, -3 }, { 28707, 10, -4 }, { 3662, 10, -4 }, { -4286, 10, -4 }, { -4057, 10, -4 }, { 11528, 10, -4 }, { -12478, 10, -4 }, { 2671, 10, -4 }, { 4924, 10, -4 }, { -7778, 10, -4 }, { 16611, 10, -4 }, { -7008, 10, -4 }, { 5304, 10, -4 }, { 17749, 10, -4 }, { -18777, 10, -4 }, { 589, 10, -3 }, { -18171, 10, -4 }, { -5862, 10, -4 }, { 2921, 10, -4 }, { -10558, 10, -4 }, { 15906, 10, -4 }, { 19822, 10, -4 }, { -2039, 10, -3 }, { -17417, 10, -4 }, { 8871, 10, -4 }, { -4656, 10, -4 }, { -10289, 10, -4 }, { 25956, 10, -4 }, { -28501, 10, -4 }, { 15374, 10, -4 }, { -2731, 10, -3 }, { -5418, 10, -4 } }, z { { 543, 10, -4 }, { -2104, 10, -4 }, { -1872, 10, -4 }, { 16, 10, -2 }, { -12327, 10, -4 }, { 673, 10, -3 }, { -624, 10, -3 }, { 12286, 10, -4 }, { -1393, 10, -4 }, { -59, 10, -4 }, { -2042, 10, -4 }, { 513, 10, -4 }, { -186, 10, -4 }, { -1495, 10, -4 }, { 177, 10, -3 }, { 357, 10, -4 }, { 2314, 10, -4 }, { 1605, 10, -4 }, { -19702, 10, -4 }, { -17818, 10, -4 }, { 15144, 10, -4 }, { 938, 10, -4 }, { 87, 10, -4 }, { -14282, 10, -4 }, { 17906, 10, -4 }, { 19319, 10, -4 }, { 5714, 10, -4 }, { -3063, 10, -4 }, { 2339, 10, -4 }, { -174, 10, -4 }, { 3288, 10, -4 }, { 2029, 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 "00D1543500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 498417, 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 { 40619, 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 18260828237143746827", "10319926 262 18267846321606874402", "10608611 8 18343016671148262640", "10618630 7 18336830882737841692", "10646746 165 18340485569632170616", "10967382 1 18194124255315208853", "11132069 177 18411700997781871123", "11543360 7 14779832727595953099", "12032990 46 18337678615199116243", "12236239 1 17458063755591120692", "12403259 226 18413384332841180800", "13140716 1 18265339580670868897", "13288520 33 18410295783478039766", "13581323 91 18408882941042979388", "13675066 3 18343581875637553162", "13862211 1 18408882975608907307", "14115302 16 17531533182103372071", "14178342 30 18262791844667538960", "14866123 147 16761710889516696626", "15196674 1 18410294756796122637", "15209294 21 17916598535646502745", "15219456 202 18131911551032600452", "15536298 74 18272371983621497898", "15848700 24 18339921618566273719", "16752209 62 18187359913483269531", "16945 1 18408326566621353653", "17804303 29 18411984671491920824", "1813 80 17603868922439008148", "18186145 218 18060147500739827162", "19049666 15 18057607564518432724", "19141452 34 18059296560629585751", "19784866 240 16443331049827334546", "200 152 17418088819555496007", "20510252 161 18343018869786494144", "21267235 1 18336555992452820163", "2297311 6 18340498815279565788", "2334 1 17977108177990292093", "23366157 5 17680147666154942333", "23402539 116 18341604936967687351", "23463225 33 18335139851245252829", "23557571 272 18271814488545581076", "23559900 14 18412547600529642604", "23845131 108 17476657382107820633", "2748010 2 18193837274391034229", "335352 9 18409731725449508117", "34934 24 18409440367884878735", "4340502 62 15267071367301930815", "43471831 8 18260824848114208050", "474 4 16662069138872284964", "5104073 3 18411983589123103456", "59755656 215 18337391513535939663", "69090 78 17989200460416527318", "77492 1 17313107428061190468", "81228 2 18335715918076580833", "8809292 202 18261117408591023787", "9709674 26 18271248218403170038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34873, 10, -2 }, { 834, 10, -2 }, { 217, 10, -2 }, { 84, 10, -2 }, { 348, 10, -2 }, { 67, 10, -2 }, { 1, 10, -2 }, { -23, 10, -1 }, { 1, 10, 0 }, { -145, 10, -2 }, { -9, 10, -2 }, { 73, 10, -2 }, { -2, 10, -2 }, { 67, 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 { 760657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1884, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.47", "11 -0.14", "12 0.09", "13 0.09", "14 0.47", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "27 0.36", "28 0.15", "29 0.15", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "4 -0.9", "5 0.37", "6 0.37", "7 0.27", "8 0.27", "9 0.11" } }, { 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 { 22, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 12 13 15 16 17 18 rings", "6 3 4 5 6 7 8 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 18, 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 } } }