PC-Compounds ::= { { id { id cid 38207 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, n, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 12, 41, 17, 22, 42, 5, 7, 8, 9, 6, 10, 11, 23, 6, 24, 25, 26, 27, 10, 13, 11, 14, 12, 28, 29, 15, 16, 17, 30, 18, 31, 19, 32, 20, 33, 21, 34, 35, 36, 20, 37, 21, 38, 39, 40, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 9, bottom 17, below 30, parity any, type tetrahedral } }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 23849, 10, -4 }, { 42987, 10, -4 }, { 1025, 10, -4 }, { -231, 10, -2 }, { -1304, 10, -4 }, { -15501, 10, -4 }, { -10479, 10, -4 }, { -141, 10, -3 }, { 15034, 10, -4 }, { -23366, 10, -4 }, { -14377, 10, -4 }, { 26004, 10, -4 }, { -9362, 10, -4 }, { 748, 10, -3 }, { -349, 10, -2 }, { -18331, 10, -4 }, { 40046, 10, -4 }, { -20984, 10, -4 }, { 3481, 10, -4 }, { -33639, 10, -4 }, { -9308, 10, -4 }, { 56154, 10, -4 }, { -33136, 10, -4 }, { 4757, 10, -4 }, { 91, 10, -4 }, { -21003, 10, -4 }, { -14726, 10, -4 }, { 1647, 10, -3 }, { 15944, 10, -4 }, { 26375, 10, -4 }, { 293, 10, -4 }, { 169, 10, -2 }, { -44729, 10, -4 }, { -28242, 10, -4 }, { 47407, 10, -4 }, { 40898, 10, -4 }, { -20198, 10, -4 }, { 10249, 10, -4 }, { -42542, 10, -4 }, { -12242, 10, -4 }, { 25257, 10, -4 }, { 42603, 10, -4 }, { 64056, 10, -4 }, { 58085, 10, -4 }, { 56738, 10, -4 } }, y { { -2611, 10, -4 }, { 8289, 10, -4 }, { 3108, 10, -4 }, { -6614, 10, -4 }, { 1497, 10, -4 }, { -422, 10, -3 }, { 12132, 10, -4 }, { -10916, 10, -4 }, { 8735, 10, -4 }, { 6818, 10, -4 }, { -16029, 10, -4 }, { -528, 10, -4 }, { 243, 10, -2 }, { -18508, 10, -4 }, { 13591, 10, -4 }, { -28519, 10, -4 }, { 533, 10, -3 }, { 31101, 10, -4 }, { -31077, 10, -4 }, { 25798, 10, -4 }, { -36041, 10, -4 }, { 14366, 10, -4 }, { -10634, 10, -4 }, { -6198, 10, -4 }, { 10953, 10, -4 }, { 2875, 10, -4 }, { -13571, 10, -4 }, { 10373, 10, -4 }, { 18538, 10, -4 }, { -10485, 10, -4 }, { 28654, 10, -4 }, { -14728, 10, -4 }, { 9516, 10, -4 }, { -32394, 10, -4 }, { -1702, 10, -4 }, { 14463, 10, -4 }, { 4062, 10, -3 }, { -36944, 10, -4 }, { 31244, 10, -4 }, { -45801, 10, -4 }, { 5874, 10, -4 }, { -304, 10, -4 }, { 7682, 10, -4 }, { 16517, 10, -4 }, { 23847, 10, -4 } }, z { { -20646, 10, -4 }, { 912, 10, -3 }, { -3927, 10, -4 }, { -9009, 10, -4 }, { -19344, 10, -4 }, { -22272, 10, -4 }, { 951, 10, -4 }, { 1987, 10, -4 }, { -1361, 10, -4 }, { -1849, 10, -4 }, { -822, 10, -4 }, { -6681, 10, -4 }, { 7595, 10, -4 }, { 9525, 10, -4 }, { 1913, 10, -4 }, { 3807, 10, -4 }, { -4836, 10, -4 }, { 11352, 10, -4 }, { 14155, 10, -4 }, { 8533, 10, -4 }, { 11318, 10, -4 }, { 10492, 10, -4 }, { -10706, 10, -4 }, { -24067, 10, -4 }, { -24725, 10, -4 }, { -28586, 10, -4 }, { -27976, 10, -4 }, { 9393, 10, -4 }, { -6238, 10, -4 }, { -2454, 10, -4 }, { 9939, 10, -4 }, { 13274, 10, -4 }, { -213, 10, -4 }, { 1685, 10, -4 }, { -8948, 10, -4 }, { -10875, 10, -4 }, { 16538, 10, -4 }, { 20312, 10, -4 }, { 11553, 10, -4 }, { 15088, 10, -4 }, { -25195, 10, -4 }, { 14591, 10, -4 }, { 6919, 10, -4 }, { 21047, 10, -4 }, { 5049, 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 "0000953F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 940439, 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 { 35541, 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 { "10863032 1 18267034851422720535", "10948715 1 18129103320735802973", "1100329 8 18265618869630532161", "11315181 36 18116141342356745664", "12173636 292 18410012109113940286", "12293681 160 18197190673223667533", "12532896 13 18340775831753331212", "12644460 14 17402080810982362577", "12788726 201 17974029514977507466", "12930653 34 18190760652020485145", "13027679 85 18048032162454718415", "13134695 92 17329153979714193111", "13140716 1 17903647619773624307", "13681431 1 7882700645403346927", "14142880 1 18260822713467430341", "14178342 30 18334861640807787990", "14468879 13 17846502534671300804", "14787075 74 18340769351143566829", "14817 1 9720883684350933383", "15534591 1 18271524204253212677", "16945 1 18199769010510012637", "17980427 23 16830071912371677649", "19765921 60 18270680844490950497", "20510252 161 18263647440438375130", "20602899 9 17825076398419691423", "21339142 149 18341890831196538156", "21524375 3 17983588411292382565", "23419403 2 17472112447097124719", "23557571 272 18268446792014687486", "23558518 356 18413395332220731972", "23559900 14 18411709777470432710", "2748010 2 15526301398236921759", "298252 57 17632014126755819077", "3633792 109 17972848446416000446", "392239 28 18339090384034589777", "394222 165 17697042439989280921", "4340502 62 18262244318152661065", "5939293 188 16758041788638522465", "59554788 281 18333734606665601806", "59755656 520 18334577915431510672", "7097593 13 17039516791529945593", "7364860 26 17617110100744360691", "81228 2 18267888213810484901", "9709674 26 18272655675391917444", "9981440 41 18059847381679518650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4419, 10, -1 }, { 641, 10, -2 }, { 379, 10, -2 }, { 164, 10, -2 }, { 1055, 10, -2 }, { 205, 10, -2 }, { 8, 10, -1 }, { -537, 10, -2 }, { -15, 10, -1 }, { -273, 10, -2 }, { -263, 10, -2 }, { 14, 10, -2 }, { 24, 10, -2 }, { -37, 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 { 974309, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2374, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 3, 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 { "29", "1 -0.68", "10 -0.14", "11 -0.14", "12 0.28", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "21 -0.15", "22 0.27", "3 0.29", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.29", "40 0.15", "41 0.4", "42 0.36", "7 -0.14", "8 -0.14" } }, { 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 { 44, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 cation", "1 2 donor", "6 7 10 13 15 18 20 rings", "6 8 11 14 16 19 21 rings", "8 3 4 5 6 7 8 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }