PC-Compounds ::= { { id { id cid 60345589 }, 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, 50, 51 }, element { o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 14, 25, 26, 10, 12, 14, 13, 37, 38, 16, 19, 40, 16, 20, 9, 10, 13, 28, 11, 29, 30, 31, 32, 12, 33, 34, 35, 36, 15, 16, 17, 18, 39, 20, 41, 21, 22, 42, 23, 43, 24, 44, 25, 45, 25, 46, 27, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 28, 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, 48, 49, 50, 51 }, conformers { { x { { 50513, 10, -4 }, { 21515, 10, -4 }, { -60209, 10, -4 }, { 21313, 10, -4 }, { 4021, 10, -3 }, { -8196, 10, -4 }, { -3309, 10, -4 }, { 31695, 10, -4 }, { 37843, 10, -4 }, { 19123, 10, -4 }, { 39134, 10, -4 }, { 26023, 10, -4 }, { 4173, 10, -3 }, { 19493, 10, -4 }, { 14767, 10, -4 }, { 1326, 10, -4 }, { 24049, 10, -4 }, { 19667, 10, -4 }, { -21335, 10, -4 }, { 6007, 10, -4 }, { -30533, 10, -4 }, { -252, 10, -2 }, { -43596, 10, -4 }, { -38264, 10, -4 }, { -47462, 10, -4 }, { -62131, 10, -4 }, { -74173, 10, -4 }, { 28911, 10, -4 }, { 31423, 10, -4 }, { 47674, 10, -4 }, { 11, 10, -1 }, { 15679, 10, -4 }, { 47109, 10, -4 }, { 42051, 10, -4 }, { 1824, 10, -3 }, { 2737, 10, -3 }, { 3283, 10, -3 }, { 4645, 10, -3 }, { 3471, 10, -3 }, { -5558, 10, -4 }, { 26722, 10, -4 }, { 2074, 10, -4 }, { -27655, 10, -4 }, { -18196, 10, -4 }, { -50719, 10, -4 }, { -40929, 10, -4 }, { -53513, 10, -4 }, { -63821, 10, -4 }, { -83115, 10, -4 }, { -72689, 10, -4 }, { -76009, 10, -4 } }, y { { -5068, 10, -4 }, { 656, 10, -3 }, { -6062, 10, -4 }, { -9216, 10, -4 }, { -2256, 10, -4 }, { 9111, 10, -4 }, { 2687, 10, -3 }, { -1891, 10, -3 }, { -29897, 10, -4 }, { -12798, 10, -4 }, { -25791, 10, -4 }, { -20176, 10, -4 }, { -8111, 10, -4 }, { 3475, 10, -4 }, { 14221, 10, -4 }, { 17019, 10, -4 }, { 22036, 10, -4 }, { 32266, 10, -4 }, { 5264, 10, -4 }, { 34256, 10, -4 }, { 3017, 10, -4 }, { 3702, 10, -4 }, { -789, 10, -4 }, { -104, 10, -4 }, { -2351, 10, -4 }, { -13632, 10, -4 }, { -22637, 10, -4 }, { -23484, 10, -4 }, { -38785, 10, -4 }, { -32882, 10, -4 }, { -20172, 10, -4 }, { -4243, 10, -4 }, { -18409, 10, -4 }, { -34528, 10, -4 }, { -27898, 10, -4 }, { -16834, 10, -4 }, { -4919, 10, -4 }, { 5137, 10, -4 }, { 20276, 10, -4 }, { 7265, 10, -4 }, { 38484, 10, -4 }, { 42102, 10, -4 }, { 4208, 10, -4 }, { 5318, 10, -4 }, { -2524, 10, -4 }, { -966, 10, -4 }, { -20061, 10, -4 }, { -6774, 10, -4 }, { -16725, 10, -4 }, { -29465, 10, -4 }, { -28527, 10, -4 } }, z { { 6536, 10, -4 }, { -25903, 10, -4 }, { 1801, 10, -4 }, { -8628, 10, -4 }, { 26917, 10, -4 }, { -10414, 10, -4 }, { 4512, 10, -4 }, { 11711, 10, -4 }, { 2977, 10, -4 }, { 5461, 10, -4 }, { -1171, 10, -3 }, { -17073, 10, -4 }, { 1457, 10, -3 }, { -14171, 10, -4 }, { -5374, 10, -4 }, { -3503, 10, -4 }, { 1417, 10, -4 }, { 9755, 10, -4 }, { -7329, 10, -4 }, { 10949, 10, -4 }, { -17571, 10, -4 }, { 5983, 10, -4 }, { -14504, 10, -4 }, { 9052, 10, -4 }, { -1192, 10, -4 }, { 13743, 10, -4 }, { 11989, 10, -4 }, { 21301, 10, -4 }, { 3528, 10, -4 }, { 6811, 10, -4 }, { 5557, 10, -4 }, { 11314, 10, -4 }, { -13011, 10, -4 }, { -17655, 10, -4 }, { -1711, 10, -3 }, { -27409, 10, -4 }, { 33354, 10, -4 }, { 29975, 10, -4 }, { 274, 10, -4 }, { -20056, 10, -4 }, { 15145, 10, -4 }, { 17328, 10, -4 }, { -27986, 10, -4 }, { 14134, 10, -4 }, { -22524, 10, -4 }, { 19544, 10, -4 }, { 15934, 10, -4 }, { 22118, 10, -4 }, { 9755, 10, -4 }, { 3556, 10, -4 }, { 21019, 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 "0398CCF500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 90919, 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 { 50747, 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 { "10730089 43 12895074007398514355", "11796584 16 17749940051696319933", "12166972 35 17676488294252938626", "12363563 72 18339080367648602470", "12553582 1 18202285770866371197", "12633257 1 18201148953537634319", "12661589 4 17023755657650528195", "12778500 126 15051744075038150078", "13533116 47 18339652243398685251", "13544653 18 18267289955226406900", "13782708 43 18113622313899056699", "14251740 57 18411144623297331583", "14251751 18 17603578617347432499", "14341114 328 15841253905125924847", "14787075 74 18335976511491659572", "14863182 85 18342176657418615022", "14910302 57 17676484004155382211", "15475509 35 18334863865780332083", "1813 80 18201440229366112853", "19377110 9 17274254093350698631", "1979834 28 18060698394604257498", "20567600 9 8141814918844370543", "20626108 58 17386279888092403446", "21344244 78 17775850133868946665", "21421861 104 18202286934998167329", "21756936 100 13036891255207260866", "23559900 14 17530674412567904485", "3178227 256 18268147746301246112", "3380486 145 17772156809343795044", "345986 75 17703523129396395297", "437795 51 18337112380049679980", "439807 62 16950282914980619955", "7970288 3 18267030457571911567", "8863177 126 18261401100251179851", "9841814 1 18273219698491466605" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51812, 10, -2 }, { 1319, 10, -2 }, { 348, 10, -2 }, { 199, 10, -2 }, { 2459, 10, -2 }, { 142, 10, -2 }, { 19, 10, -2 }, { -1189, 10, -2 }, { -533, 10, -2 }, { -335, 10, -2 }, { -94, 10, -2 }, { -95, 10, -2 }, { -32, 10, -2 }, { 152, 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 { 1101636, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2855, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 106, 62, 90, 23, 102, 67, 8, 63, 105, 10, 82, 97, 69, 6, 88, 12, 64, 96, 42, 89, 99, 33, 74, 98, 26, 91, 53, 48, 100, 28, 104, 19, 40, 84, 76, 17, 37, 77, 56, 65, 5, 73, 7, 75, 47, 45, 57, 36, 85, 15, 71, 38, 29, 110, 103, 92, 51, 86, 58, 61, 11, 94, 34, 81, 70, 83, 54, 108, 41, 95, 27, 31, 109, 72, 13, 68, 87, 60, 22, 3, 107, 43, 55, 49, 21, 78, 79, 16, 30, 9, 46, 32, 80, 25, 50, 39, 93, 18, 14, 24, 2, 52, 35, 101, 4, 44, 20, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.3", "12 0.3", "13 0.57", "14 0.54", "15 0.09", "16 0.41", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.36", "37 0.37", "38 0.37", "39 0.15", "4 -0.66", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.8", "6 -0.6", "7 -0.62", "8 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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 19 21 22 23 24 25 rings", "6 4 8 9 10 11 12 rings", "6 7 15 16 17 18 20 rings" } } }, count { heavy-atom 27, 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 } } }