PC-Compounds ::= { { id { id cid 3153587 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 8, 11, 10, 11, 13, 22, 25, 10, 11, 12, 13, 16, 30, 9, 10, 27, 13, 28, 29, 14, 15, 17, 31, 18, 32, 19, 20, 21, 33, 21, 34, 23, 35, 24, 36, 37, 23, 24, 38, 39, 26, 40, 41, 42, 43, 44 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 27, 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 }, conformers { { x { { 13252, 10, -4 }, { 33209, 10, -4 }, { 31517, 10, -4 }, { -13386, 10, -4 }, { -72653, 10, -4 }, { 35204, 10, -4 }, { -17959, 10, -4 }, { 1446, 10, -3 }, { 4566, 10, -4 }, { 28649, 10, -4 }, { 2847, 10, -3 }, { 4835, 10, -3 }, { -9911, 10, -4 }, { 57027, 10, -4 }, { 52367, 10, -4 }, { -31917, 10, -4 }, { 69773, 10, -4 }, { 65112, 10, -4 }, { -38244, 10, -4 }, { -3895, 10, -3 }, { 73815, 10, -4 }, { -59233, 10, -4 }, { -52002, 10, -4 }, { -52706, 10, -4 }, { -78338, 10, -4 }, { -90473, 10, -4 }, { 12843, 10, -4 }, { 6624, 10, -4 }, { 5774, 10, -4 }, { -13496, 10, -4 }, { 5449, 10, -3 }, { 45767, 10, -4 }, { 76591, 10, -4 }, { 68228, 10, -4 }, { -32707, 10, -4 }, { -34638, 10, -4 }, { 83739, 10, -4 }, { -57031, 10, -4 }, { -58016, 10, -4 }, { -81307, 10, -4 }, { -71313, 10, -4 }, { -95158, 10, -4 }, { -97856, 10, -4 }, { -87683, 10, -4 } }, y { { 12882, 10, -4 }, { -19573, 10, -4 }, { 2603, 10, -3 }, { -681, 10, -3 }, { 734, 10, -4 }, { 2959, 10, -4 }, { -8116, 10, -4 }, { -5098, 10, -4 }, { -11166, 10, -4 }, { -8272, 10, -4 }, { 15086, 10, -4 }, { 2018, 10, -4 }, { -8432, 10, -4 }, { 129, 10, -2 }, { -9774, 10, -4 }, { -5863, 10, -4 }, { 11986, 10, -4 }, { -10688, 10, -4 }, { -5915, 10, -4 }, { -3653, 10, -4 }, { 193, 10, -4 }, { -145, 10, -3 }, { -3693, 10, -4 }, { -143, 10, -3 }, { 9042, 10, -4 }, { 16102, 10, -4 }, { -874, 10, -3 }, { -7648, 10, -4 }, { -22074, 10, -4 }, { -9734, 10, -4 }, { 22096, 10, -4 }, { -18308, 10, -4 }, { 20419, 10, -4 }, { -19831, 10, -4 }, { -7649, 10, -4 }, { -3551, 10, -4 }, { -518, 10, -4 }, { -3714, 10, -4 }, { 0, 10, 0 }, { 2824, 10, -4 }, { 16772, 10, -4 }, { 22495, 10, -4 }, { 8833, 10, -4 }, { 22256, 10, -4 } }, z { { -13296, 10, -4 }, { -10756, 10, -4 }, { -334, 10, -4 }, { -18909, 10, -4 }, { 653, 10, -3 }, { -3991, 10, -4 }, { 4095, 10, -4 }, { -13276, 10, -4 }, { -3461, 10, -4 }, { -9172, 10, -4 }, { -4838, 10, -4 }, { 1791, 10, -4 }, { -7258, 10, -4 }, { 1118, 10, -4 }, { 8034, 10, -4 }, { 4715, 10, -4 }, { 6711, 10, -4 }, { 13629, 10, -4 }, { 17034, 10, -4 }, { -701, 10, -3 }, { 12967, 10, -4 }, { 593, 10, -3 }, { 17646, 10, -4 }, { -6398, 10, -4 }, { -3583, 10, -4 }, { 2082, 10, -4 }, { -23475, 10, -4 }, { 6735, 10, -4 }, { -323, 10, -3 }, { 13097, 10, -4 }, { -4051, 10, -4 }, { 9202, 10, -4 }, { 611, 10, -3 }, { 18593, 10, -4 }, { 26219, 10, -4 }, { -16911, 10, -4 }, { 17323, 10, -4 }, { 27278, 10, -4 }, { -15764, 10, -4 }, { -121, 10, -2 }, { -6944, 10, -4 }, { -5453, 10, -4 }, { 5625, 10, -4 }, { 107, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00301EB300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831381, 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 { 35522, 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 { "10 15 18335420188366892444", "10162869 55 18201992266577690895", "10299344 5 11025794284637043273", "10319926 262 17168150074260715651", "10429389 143 17775564213806968417", "10533779 47 17749962055399360259", "10595046 47 14333140632754532943", "10693767 8 11098393934351840360", "11456790 92 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"20554085 129 17275094016459434451", "20812841 46 18186799141088882147", "21150785 3 12391510888943635499", "21267235 1 12757149073944939087", "21298829 104 17632588123777011425", "21344244 181 12613029462533453536", "21344244 246 8934460535769972848", "21360443 126 12535334714664634052", "21403212 168 18411133628049068146", "21591340 7 18411975876337811135", "21774942 28 18200036123575670897", "21781055 127 16733841753118407615", "21859007 373 17968651623676235397", "23035841 295 13984661460291210123", "23424782 7 11959721686237227469", "23559900 14 15719966846496336543", "246663 6 12251903685720134337", "2767999 5 17418375804853993186", "300161 21 17561366179834634631", "312425 54 17603585274256513539", "3472631 163 15841548617829710170", "34797466 226 13039189212611983035", "351380 3 12973598962784531579", "4325135 7 13901904514382390049", "5385378 56 17240481356737251267", "58260988 587 14708072011025724372", "6371009 1 17918279761681626265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50548, 10, -2 }, { 246, 10, -1 }, { 164, 10, -2 }, { 147, 10, -2 }, { 2363, 10, -2 }, { 63, 10, -2 }, { 19, 10, -2 }, { 428, 10, -2 }, { -1158, 10, -2 }, { -121, 10, -2 }, { -2, 10, -1 }, { -11, 10, -2 }, { -31, 10, -2 }, { 43, 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 { 1071191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2833, 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 "2012.02.08" }, value ivec { 2, 78, 55, 99, 4, 70, 85, 28, 27, 66, 22, 29, 63, 53, 35, 30, 14, 68, 109, 13, 48, 74, 82, 40, 59, 56, 1, 42, 111, 17, 7, 98, 3, 36, 47, 107, 20, 93, 95, 46, 76, 73, 45, 65, 90, 32, 43, 41, 77, 39, 96, 110, 19, 34, 52, 83, 86, 100, 104, 84, 18, 80, 79, 12, 8, 112, 38, 15, 51, 11, 26, 87, 62, 16, 25, 31, 92, 105, 64, 44, 6, 37, 49, 33, 69, 72, 5, 89, 81, 91, 60, 101, 24, 71, 9, 54, 61, 21, 102, 88, 67, 108, 57, 10, 58, 103, 75, 23, 94, 97, 50, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.37", "10 0.57", "11 0.77", "12 0.12", "13 0.57", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.36", "6 -0.24", "7 -0.55", "8 0.29", "9 0.06" } }, { 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 { 76, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 6 8 10 11 rings", "6 12 14 15 17 18 21 rings", "6 16 19 20 22 23 24 rings" } } }, count { heavy-atom 26, 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 2 } } }