PC-Compounds ::= { { id { id cid 70122971 }, 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 }, element { o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 13, 10, 11, 34, 13, 39, 40, 17, 23, 7, 8, 13, 25, 9, 26, 27, 10, 28, 29, 15, 16, 12, 30, 31, 14, 32, 33, 17, 35, 36, 18, 37, 19, 38, 21, 20, 41, 20, 42, 43, 22, 44, 24, 45, 24, 46, 47 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 13, below 25, 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, 46, 47 }, conformers { { x { { 6118, 10, -4 }, { 43191, 10, -4 }, { -3547, 10, -4 }, { 25827, 10, -4 }, { -47823, 10, -4 }, { 21775, 10, -4 }, { 27151, 10, -4 }, { 2001, 10, -3 }, { 25033, 10, -4 }, { 7024, 10, -4 }, { -16948, 10, -4 }, { -25111, 10, -4 }, { 31472, 10, -4 }, { -26674, 10, -4 }, { 34742, 10, -4 }, { 13364, 10, -4 }, { -3444, 10, -3 }, { 32782, 10, -4 }, { 11403, 10, -4 }, { 21112, 10, -4 }, { -27676, 10, -4 }, { -35128, 10, -4 }, { -54734, 10, -4 }, { -48921, 10, -4 }, { 11966, 10, -4 }, { 22231, 10, -4 }, { 37832, 10, -4 }, { 28322, 10, -4 }, { 20318, 10, -4 }, { -21744, 10, -4 }, { -16468, 10, -4 }, { -35048, 10, -4 }, { -20397, 10, -4 }, { -1983, 10, -4 }, { -31766, 10, -4 }, { -16841, 10, -4 }, { 43897, 10, -4 }, { 5712, 10, -4 }, { 1617, 10, -3 }, { 31274, 10, -4 }, { 40344, 10, -4 }, { 2307, 10, -4 }, { 19583, 10, -4 }, { -16915, 10, -4 }, { -30195, 10, -4 }, { -65455, 10, -4 }, { -5493, 10, -3 } }, y { { -28716, 10, -4 }, { -13767, 10, -4 }, { -3116, 10, -3 }, { -4227, 10, -4 }, { -615, 10, -4 }, { -11267, 10, -4 }, { -2624, 10, -4 }, { -26051, 10, -4 }, { 12192, 10, -4 }, { -28864, 10, -4 }, { -33653, 10, -4 }, { -20839, 10, -4 }, { -10101, 10, -4 }, { -12682, 10, -4 }, { 19879, 10, -4 }, { 18208, 10, -4 }, { 12, 10, -3 }, { 33585, 10, -4 }, { 31911, 10, -4 }, { 396, 10, -2 }, { 11758, 10, -4 }, { 23389, 10, -4 }, { 1089, 10, -3 }, { 23032, 10, -4 }, { -7363, 10, -4 }, { -5587, 10, -4 }, { -4565, 10, -4 }, { -29377, 10, -4 }, { -32425, 10, -4 }, { -40306, 10, -4 }, { -38928, 10, -4 }, { -23447, 10, -4 }, { -14531, 10, -4 }, { -30916, 10, -4 }, { -18832, 10, -4 }, { -10299, 10, -4 }, { 15335, 10, -4 }, { 12319, 10, -4 }, { -1123, 10, -4 }, { -2802, 10, -4 }, { 39572, 10, -4 }, { 36591, 10, -4 }, { 5027, 10, -3 }, { 11926, 10, -4 }, { 32713, 10, -4 }, { 10079, 10, -4 }, { 31975, 10, -4 } }, z { { 2092, 10, -3 }, { -13999, 10, -4 }, { -7, 10, -4 }, { -25599, 10, -4 }, { -6577, 10, -4 }, { -271, 10, -3 }, { 8909, 10, -4 }, { 1259, 10, -4 }, { 7059, 10, -4 }, { 8668, 10, -4 }, { 4739, 10, -4 }, { 6306, 10, -4 }, { -14476, 10, -4 }, { -6597, 10, -4 }, { 639, 10, -4 }, { 11769, 10, -4 }, { -4817, 10, -4 }, { -1069, 10, -4 }, { 1006, 10, -3 }, { 3641, 10, -4 }, { -1532, 10, -4 }, { 5, 10, -3 }, { -4957, 10, -4 }, { -1677, 10, -4 }, { -5738, 10, -4 }, { 18267, 10, -4 }, { 1058, 10, -3 }, { 7598, 10, -4 }, { -7676, 10, -4 }, { -2518, 10, -4 }, { 14328, 10, -4 }, { 10162, 10, -4 }, { 13957, 10, -4 }, { -10041, 10, -4 }, { -14129, 10, -4 }, { -1084, 10, -3 }, { -3049, 10, -4 }, { 16757, 10, -4 }, { -25871, 10, -4 }, { -3404, 10, -3 }, { -6061, 10, -4 }, { 13712, 10, -4 }, { 2308, 10, -4 }, { -196, 10, -4 }, { 2628, 10, -4 }, { -6413, 10, -4 }, { -492, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042DFDDB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 504889, 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 { "10616163 171 18049999188767580153", "11059048 146 18339371880249480481", "11211813 163 17900837247296410124", "11221954 11 18124029289380166090", "12633257 1 18262777645183969984", "13122387 1 17907570337985492697", "138480 1 18050277068877366971", "14251757 17 18342466975131484226", "14251764 38 18267294516128318678", "14931854 50 18267590100183198317", "15210252 30 18189910720752407996", "15238133 3 18263640658906755570", "15322687 12 18337390444368430217", "19930381 70 18265605503755837737", "20398071 114 18337669836111928869", "20465049 17 18339090280749704083", "21344244 78 17178532492090343403", "21859007 373 17694499648200937232", "21860390 5 18201430346720179326", "21864079 5 18410003360482297387", "23536364 44 17983330211471391220", "23559900 14 18272926099143871413", "238 59 17984967443654659239", "46194498 28 17987533665271773262", "5048184 11 18337947999859018409", "5081480 168 17629236829209048380", "53794403 172 18337392742260778085", "54672768 99 18338796835504168512", "9709674 26 18342173427360290101" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 947, 10, -2 }, { 538, 10, -2 }, { 14, 10, -1 }, { 1039, 10, -2 }, { 47, 10, -2 }, { 38, 10, -2 }, { 552, 10, -2 }, { 297, 10, -2 }, { -198, 10, -2 }, { -162, 10, -2 }, { -13, 10, -1 }, { -69, 10, -2 }, { 124, 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 { 965979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2648, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 16, 111, 48, 4, 58, 14, 32, 49, 83, 36, 99, 93, 31, 96, 59, 30, 85, 108, 8, 52, 64, 112, 44, 105, 97, 46, 73, 5, 110, 114, 29, 88, 109, 19, 95, 71, 33, 101, 11, 80, 20, 68, 37, 74, 54, 57, 62, 56, 66, 103, 106, 98, 65, 45, 51, 81, 79, 86, 113, 12, 89, 39, 22, 69, 38, 115, 82, 55, 23, 91, 102, 15, 13, 63, 18, 25, 84, 6, 2, 43, 7, 28, 40, 9, 92, 34, 107, 75, 87, 61, 100, 35, 17, 1, 27, 77, 41, 78, 60, 67, 42, 10, 21, 70, 104, 72, 76, 90, 94, 24, 50, 26, 53, 47 } } } } }, 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 -0.57", "10 0.57", "11 0.3", "13 0.57", "14 0.14", "15 -0.15", "16 -0.15", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "3 -0.73", "34 0.37", "37 0.15", "38 0.15", "39 0.37", "4 -0.8", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 0.06", "7 0.14", "8 0.06", "9 -0.14" } }, { 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 { 1, 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 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 5 17 21 22 23 24 rings", "6 9 15 16 18 19 20 rings" } } }, count { heavy-atom 24, 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 12 } } }