PC-Compounds ::= { { id { id cid 60323732 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 4, 5, 19, 24, 7, 11, 15, 15, 18, 36, 8, 9, 25, 10, 26, 27, 10, 28, 29, 30, 31, 12, 13, 14, 15, 16, 32, 17, 33, 17, 34, 35, 20, 21, 22, 23, 22, 37, 23, 38, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -5693, 10, -3 }, { 32386, 10, -4 }, { 8978, 10, -4 }, { -6113, 10, -3 }, { -6364, 10, -3 }, { 1408, 10, -4 }, { 34983, 10, -4 }, { 25539, 10, -4 }, { 29678, 10, -4 }, { 26368, 10, -4 }, { 34933, 10, -4 }, { 24757, 10, -4 }, { 47928, 10, -4 }, { 27575, 10, -4 }, { 11126, 10, -4 }, { 50747, 10, -4 }, { 4057, 10, -3 }, { -12475, 10, -4 }, { -39818, 10, -4 }, { -18009, 10, -4 }, { -20613, 10, -4 }, { -31681, 10, -4 }, { -34283, 10, -4 }, { -58395, 10, -4 }, { 45606, 10, -4 }, { 15516, 10, -4 }, { 29472, 10, -4 }, { 37063, 10, -4 }, { 20891, 10, -4 }, { 34561, 10, -4 }, { 17132, 10, -4 }, { 56002, 10, -4 }, { 19772, 10, -4 }, { 60872, 10, -4 }, { 4277, 10, -3 }, { 4587, 10, -4 }, { -12368, 10, -4 }, { -16422, 10, -4 }, { -35784, 10, -4 }, { -40415, 10, -4 }, { -68965, 10, -4 }, { -5459, 10, -3 }, { -52726, 10, -4 } }, y { { 1413, 10, -4 }, { 9978, 10, -4 }, { -5278, 10, -4 }, { 7, 10, -4 }, { -6263, 10, -4 }, { -9793, 10, -4 }, { 21483, 10, -4 }, { 23338, 10, -4 }, { 34985, 10, -4 }, { 38513, 10, -4 }, { -2491, 10, -4 }, { -11966, 10, -4 }, { -573, 10, -3 }, { -24682, 10, -4 }, { -8796, 10, -4 }, { -18446, 10, -4 }, { -27922, 10, -4 }, { -7126, 10, -4 }, { -1874, 10, -4 }, { -2912, 10, -4 }, { -8715, 10, -4 }, { -285, 10, -4 }, { -6089, 10, -4 }, { 18652, 10, -4 }, { 22205, 10, -4 }, { 19128, 10, -4 }, { 20071, 10, -4 }, { 41451, 10, -4 }, { 34133, 10, -4 }, { 43493, 10, -4 }, { 44135, 10, -4 }, { 1481, 10, -4 }, { -32202, 10, -4 }, { -20981, 10, -4 }, { -37829, 10, -4 }, { -12713, 10, -4 }, { -1436, 10, -4 }, { -11977, 10, -4 }, { 3051, 10, -4 }, { -7325, 10, -4 }, { 2136, 10, -3 }, { 20216, 10, -4 }, { 24536, 10, -4 } }, z { { -407, 10, -4 }, { -8673, 10, -4 }, { -18431, 10, -4 }, { -14282, 10, -4 }, { 9987, 10, -4 }, { 3316, 10, -4 }, { -31, 10, -3 }, { 1175, 10, -3 }, { -5564, 10, -4 }, { 9088, 10, -4 }, { -3795, 10, -4 }, { -2701, 10, -4 }, { 104, 10, -4 }, { 2294, 10, -4 }, { -6728, 10, -4 }, { 5097, 10, -4 }, { 6191, 10, -4 }, { 243, 10, -3 }, { 685, 10, -4 }, { -966, 10, -3 }, { 13647, 10, -4 }, { -10534, 10, -4 }, { 12775, 10, -4 }, { 3722, 10, -4 }, { 2404, 10, -4 }, { 10357, 10, -4 }, { 21411, 10, -4 }, { -10373, 10, -4 }, { -1206, 10, -3 }, { 14398, 10, -4 }, { 10662, 10, -4 }, { -807, 10, -4 }, { 3159, 10, -4 }, { 8101, 10, -4 }, { 1006, 10, -3 }, { 12537, 10, -4 }, { -18758, 10, -4 }, { 23131, 10, -4 }, { -20025, 10, -4 }, { 21657, 10, -4 }, { 3263, 10, -4 }, { 13833, 10, -4 }, { -3518, 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 "0398779400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 70233, 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 { 40617, 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 { "10162869 55 18270386287692787287", "10165383 225 18042697272535033348", "10366900 7 18260559913193151878", "10937287 8 17691121956626978608", "11045977 3 18187088364276525067", "11089746 13 18409164403008395567", "11405975 8 18409166636328228987", "11456790 92 18115311042904047041", "11545043 162 17530976790791755331", "12166972 35 17917710171702977170", "12236239 1 17775562014034665239", "12403259 415 17676480632041338695", "12616971 3 17988922284501921863", "13134695 92 18410848833790228822", "13533116 47 18335143094082769835", "13583140 156 18336553810203394923", "13878862 14 18263624269211328061", "14251764 38 18342746174330072089", "14849402 71 18336549404068083068", "14866123 147 16606592841363972354", "15348495 7 18261118491313062371", "15848702 68 18341897428683315428", "17844677 252 18411424999331613585", "17868525 174 18337387145775745600", "21033648 29 17531231860420384405", "21033650 10 15194470605402673034", "21065201 7 16515405174878107091", "21315763 129 18412263905060159869", "21344244 78 18270104718121256002", "21792961 116 18042124255342144238", "22122407 14 18270977769077182441", "23557571 272 13686304560309504059", "23559900 14 17748831825379693655", "345986 75 17827060828636109082", "4015057 19 18410849993368088795", "44555599 121 18272657797491572361", "474 4 18269836578711939656", "495365 180 18336823195142105226", "5104073 3 18187370943460602139", "5895379 119 16987180248295977616", "67856867 119 18272082833617188275", "9777508 108 17972887144367431674", "9849439 229 17836641199539861824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4693, 10, -1 }, { 1419, 10, -2 }, { 342, 10, -2 }, { 125, 10, -2 }, { 1983, 10, -2 }, { 367, 10, -2 }, { 1, 10, -1 }, { -26, 10, -2 }, { -87, 10, -2 }, { -658, 10, -2 }, { -86, 10, -2 }, { 66, 10, -2 }, { 4, 10, -2 }, { 1, 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 { 990648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 24, 26, 28, 11, 29, 5, 9, 37, 31, 38, 34, 39, 25, 35, 23, 4, 3, 30, 17, 6, 21, 2, 18, 27, 20, 32, 16, 19, 7, 36, 10, 15, 12, 22, 14, 8, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.2", "11 0.08", "12 0.09", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.01", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.11", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "5 -0.65", "6 -0.55", "7 0.26" } }, { 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 { 68, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "4 7 8 9 10 rings", "6 11 12 13 14 16 17 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 24, 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 } } }