PC-Compounds ::= { { id { id cid 67729216 }, 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, 46, 47, 48, 49 }, element { o, o, n, c, c, c, 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, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 7, 9, 18, 18, 21, 44, 5, 6, 27, 28, 7, 29, 30, 8, 31, 32, 33, 34, 10, 11, 12, 15, 13, 35, 14, 36, 17, 18, 16, 37, 16, 38, 19, 39, 41, 20, 40, 20, 42, 43, 22, 23, 24, 45, 25, 46, 26, 47, 26, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -21343, 10, -4 }, { -20567, 10, -4 }, { -10283, 10, -4 }, { 6227, 10, -4 }, { -5278, 10, -4 }, { 19568, 10, -4 }, { -18534, 10, -4 }, { 30944, 10, -4 }, { -32911, 10, -4 }, { 3805, 10, -3 }, { 34366, 10, -4 }, { -33013, 10, -4 }, { 48579, 10, -4 }, { 44895, 10, -4 }, { -44682, 10, -4 }, { 52001, 10, -4 }, { -44883, 10, -4 }, { -20834, 10, -4 }, { -56554, 10, -4 }, { -56654, 10, -4 }, { 2533, 10, -4 }, { 5899, 10, -4 }, { 11785, 10, -4 }, { 18518, 10, -4 }, { 24403, 10, -4 }, { 27769, 10, -4 }, { 6758, 10, -4 }, { 4368, 10, -4 }, { -5992, 10, -4 }, { -3273, 10, -4 }, { 21661, 10, -4 }, { 19002, 10, -4 }, { -26497, 10, -4 }, { -18036, 10, -4 }, { 35459, 10, -4 }, { 28882, 10, -4 }, { 54099, 10, -4 }, { 47545, 10, -4 }, { -44675, 10, -4 }, { -45102, 10, -4 }, { 60185, 10, -4 }, { -65717, 10, -4 }, { -65895, 10, -4 }, { -11895, 10, -4 }, { -703, 10, -4 }, { 9294, 10, -4 }, { 21156, 10, -4 }, { 31591, 10, -4 }, { 37595, 10, -4 } }, y { { 15753, 10, -4 }, { -16539, 10, -4 }, { -11899, 10, -4 }, { 20327, 10, -4 }, { 29982, 10, -4 }, { 27749, 10, -4 }, { 22649, 10, -4 }, { 18354, 10, -4 }, { 8409, 10, -4 }, { 1236, 10, -3 }, { 15652, 10, -4 }, { -4999, 10, -4 }, { 3667, 10, -4 }, { 6958, 10, -4 }, { 14508, 10, -4 }, { 966, 10, -4 }, { -12306, 10, -4 }, { -11563, 10, -4 }, { 72, 10, -2 }, { -6207, 10, -4 }, { -17745, 10, -4 }, { -24207, 10, -4 }, { -1704, 10, -3 }, { -29966, 10, -4 }, { -22798, 10, -4 }, { -29263, 10, -4 }, { 12818, 10, -4 }, { 14903, 10, -4 }, { 37119, 10, -4 }, { 35695, 10, -4 }, { 33093, 10, -4 }, { 35461, 10, -4 }, { 29903, 10, -4 }, { 15583, 10, -4 }, { 14363, 10, -4 }, { 20233, 10, -4 }, { -1017, 10, -4 }, { 4836, 10, -4 }, { 24946, 10, -4 }, { -22768, 10, -4 }, { -582, 10, -3 }, { 11948, 10, -4 }, { -11899, 10, -4 }, { -7457, 10, -4 }, { -25157, 10, -4 }, { -12026, 10, -4 }, { -34996, 10, -4 }, { -22291, 10, -4 }, { -33743, 10, -4 } }, z { { 2851, 10, -4 }, { -16513, 10, -4 }, { 4061, 10, -4 }, { -5006, 10, -4 }, { -7773, 10, -4 }, { -3958, 10, -4 }, { -925, 10, -3 }, { -874, 10, -4 }, { 3241, 10, -4 }, { -11273, 10, -4 }, { 12376, 10, -4 }, { -605, 10, -4 }, { -8423, 10, -4 }, { 15227, 10, -4 }, { 758, 10, -3 }, { 4828, 10, -4 }, { -112, 10, -4 }, { -5152, 10, -4 }, { 8073, 10, -4 }, { 4227, 10, -4 }, { 2559, 10, -4 }, { -9335, 10, -4 }, { 12973, 10, -4 }, { -10816, 10, -4 }, { 11494, 10, -4 }, { -4, 10, -2 }, { -12989, 10, -4 }, { 4342, 10, -4 }, { 526, 10, -4 }, { -16908, 10, -4 }, { -13313, 10, -4 }, { 3832, 10, -4 }, { -11293, 10, -4 }, { -1762, 10, -3 }, { -21635, 10, -4 }, { 20564, 10, -4 }, { -16518, 10, -4 }, { 25543, 10, -4 }, { 10603, 10, -4 }, { -3057, 10, -4 }, { 7047, 10, -4 }, { 11456, 10, -4 }, { 4618, 10, -4 }, { 13078, 10, -4 }, { -17836, 10, -4 }, { 22289, 10, -4 }, { -20075, 10, -4 }, { 19619, 10, -4 }, { -155, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0409774000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79129, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "11513181 2 17916866799287805087", "11578080 2 16951393322475838943", "12422481 6 18122033474444891162", "12553582 1 18261664948059712972", "12592029 89 18336270119128665041", "12633257 1 17677040343452470114", "12925494 130 18125720085272747849", "13140716 1 18192430989965236328", "13402501 40 18410860941018173564", "14790565 3 18264216983198926604", "14840074 17 18333734649573304349", "15274700 259 17605818237552434277", "1601671 61 18411135844552431658", "17909252 39 17985280577595484102", "19319366 153 17386283324604797936", "1979834 28 18413388726391985504", "20028762 73 18271806894721713695", "20691752 17 17169283541420106568", "20721686 56 18334863779564656898", "20775438 99 17615088154853985021", "20905425 154 18266459815547366676", "21197605 99 18264777738592462035", "22113638 7 18193553587084309636", "23559900 14 17984703303678457135", "338550 245 18261396611509169852", "3680242 22 18333734602365314688", "392239 28 18041290936648508883", "4093350 32 17345485808179883373", "445580 8 18410284835363601140", "463206 1 18336828701015800665", "465052 167 17748832946334749921", "474 4 18334576862516144538", "5104073 3 18338249159287597099", "513532 50 17917438609943516862", "57091435 65 18339077090868331830", "59755656 215 18408324362912656460", "6287921 2 18200594683523551543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51835, 10, -2 }, { 1136, 10, -2 }, { 379, 10, -2 }, { 128, 10, -2 }, { 661, 10, -2 }, { 44, 10, -2 }, { 5, 10, -2 }, { -199, 10, -2 }, { 273, 10, -2 }, { -206, 10, -2 }, { -85, 10, -2 }, { -75, 10, -2 }, { 16, 10, -2 }, { -29, 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 { 110635, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 48, 59, 46, 17, 16, 35, 42, 25, 45, 10, 53, 30, 28, 57, 51, 20, 4, 39, 58, 43, 8, 49, 54, 47, 55, 13, 60, 40, 5, 15, 34, 2, 56, 32, 36, 3, 41, 21, 19, 7, 44, 24, 18, 12, 50, 27, 52, 37, 14, 9, 29, 11, 23, 33, 22, 26, 38, 6, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.55", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "6 0.14", "7 0.28", "8 -0.14", "9 0.08" } }, { 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 { 9, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 21 22 23 24 25 26 rings", "6 8 10 11 13 14 16 rings", "6 9 12 15 17 19 20 rings" } } }, count { heavy-atom 26, 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 2 } } }