PC-Compounds ::= { { id { id cid 16196986 }, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, o, n, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 14, 15, 14, 17, 16, 28, 59, 16, 19, 45, 22, 26, 50, 22, 27, 9, 10, 11, 33, 10, 34, 35, 36, 37, 12, 13, 38, 14, 39, 40, 15, 41, 42, 16, 18, 43, 44, 20, 21, 22, 46, 47, 23, 48, 24, 49, 25, 51, 25, 52, 28, 27, 29, 30, 53, 54, 31, 55, 32, 56, 32, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 2, below 42, parity counterclockwise, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 20515, 10, -4 }, { 27271, 10, -4 }, { 5137, 10, -4 }, { -1914, 10, -3 }, { -1873, 10, -4 }, { -32154, 10, -4 }, { -28411, 10, -4 }, { 43842, 10, -4 }, { 57773, 10, -4 }, { 48951, 10, -4 }, { 4188, 10, -3 }, { 44027, 10, -4 }, { 28556, 10, -4 }, { 31098, 10, -4 }, { 19325, 10, -4 }, { 6972, 10, -4 }, { 1836, 10, -3 }, { 10944, 10, -4 }, { -14741, 10, -4 }, { -1149, 10, -4 }, { 16152, 10, -4 }, { -25033, 10, -4 }, { -8034, 10, -4 }, { 9266, 10, -4 }, { -2827, 10, -4 }, { -40697, 10, -4 }, { -38168, 10, -4 }, { -10185, 10, -4 }, { -50131, 10, -4 }, { -45387, 10, -4 }, { -57226, 10, -4 }, { -54911, 10, -4 }, { 36433, 10, -4 }, { 59727, 10, -4 }, { 66131, 10, -4 }, { 51398, 10, -4 }, { 44981, 10, -4 }, { 49554, 10, -4 }, { 47511, 10, -4 }, { 51823, 10, -4 }, { 26956, 10, -4 }, { 33245, 10, -4 }, { 11131, 10, -4 }, { 24072, 10, -4 }, { 606, 10, -4 }, { -1412, 10, -3 }, { -17222, 10, -4 }, { -5294, 10, -4 }, { 25573, 10, -4 }, { -31289, 10, -4 }, { -17452, 10, -4 }, { 1342, 10, -3 }, { -1592, 10, -3 }, { -3261, 10, -4 }, { -51906, 10, -4 }, { -43663, 10, -4 }, { -64679, 10, -4 }, { -60582, 10, -4 }, { -23738, 10, -4 } }, y { { 15818, 10, -4 }, { -6408, 10, -4 }, { 35391, 10, -4 }, { -6037, 10, -3 }, { 28986, 10, -4 }, { 17771, 10, -4 }, { 25366, 10, -4 }, { 3441, 10, -4 }, { -68, 10, -3 }, { 6027, 10, -4 }, { 15069, 10, -4 }, { 11046, 10, -4 }, { 21878, 10, -4 }, { 6213, 10, -4 }, { 22015, 10, -4 }, { 29476, 10, -4 }, { -13245, 10, -4 }, { -23682, 10, -4 }, { 35566, 10, -4 }, { -20489, 10, -4 }, { -36575, 10, -4 }, { 2637, 10, -3 }, { -30191, 10, -4 }, { -46276, 10, -4 }, { -43084, 10, -4 }, { 10749, 10, -4 }, { 15671, 10, -4 }, { -53459, 10, -4 }, { 819, 10, -4 }, { 10492, 10, -4 }, { -422, 10, -3 }, { 516, 10, -4 }, { -4374, 10, -4 }, { -11262, 10, -4 }, { 4977, 10, -4 }, { 16179, 10, -4 }, { -48, 10, -4 }, { 22604, 10, -4 }, { 19922, 10, -4 }, { 3383, 10, -4 }, { 2696, 10, -3 }, { 4965, 10, -4 }, { -6369, 10, -4 }, { -17851, 10, -4 }, { 23652, 10, -4 }, { 44731, 10, -4 }, { 38271, 10, -4 }, { -1047, 10, -3 }, { -39174, 10, -4 }, { 16739, 10, -4 }, { -27581, 10, -4 }, { -56288, 10, -4 }, { -48923, 10, -4 }, { -60692, 10, -4 }, { -2843, 10, -4 }, { 14104, 10, -4 }, { -11972, 10, -4 }, { -3598, 10, -4 }, { -67017, 10, -4 } }, z { { -15023, 10, -4 }, { -10666, 10, -4 }, { 10287, 10, -4 }, { 2211, 10, -4 }, { -11003, 10, -4 }, { -12968, 10, -4 }, { 7583, 10, -4 }, { 14723, 10, -4 }, { 18477, 10, -4 }, { 28594, 10, -4 }, { 53, 10, -2 }, { -9409, 10, -4 }, { 6907, 10, -4 }, { -16049, 10, -4 }, { -2823, 10, -4 }, { -358, 10, -4 }, { -19345, 10, -4 }, { -1152, 10, -3 }, { -10908, 10, -4 }, { -5343, 10, -4 }, { -10414, 10, -4 }, { -5078, 10, -4 }, { 1938, 10, -4 }, { -3131, 10, -4 }, { 3044, 10, -4 }, { -4858, 10, -4 }, { 7917, 10, -4 }, { 10832, 10, -4 }, { -7519, 10, -4 }, { 18803, 10, -4 }, { 3433, 10, -4 }, { 16367, 10, -4 }, { 13572, 10, -4 }, { 19712, 10, -4 }, { 1455, 10, -3 }, { 31465, 10, -4 }, { 36637, 10, -4 }, { 7588, 10, -4 }, { -14864, 10, -4 }, { -10218, 10, -4 }, { 16379, 10, -4 }, { -26743, 10, -4 }, { -23924, 10, -4 }, { -27496, 10, -4 }, { -19291, 10, -4 }, { -4948, 10, -4 }, { -2122, 10, -3 }, { -6112, 10, -4 }, { -15166, 10, -4 }, { -22993, 10, -4 }, { 6692, 10, -4 }, { -2354, 10, -4 }, { 18992, 10, -4 }, { 15279, 10, -4 }, { -17568, 10, -4 }, { 28891, 10, -4 }, { 1837, 10, -4 }, { 24679, 10, -4 }, { 7618, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F7257A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63974, 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 { 61042, 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 { "10074138 170 18122881360844629634", "10316853 100 18266472077879502127", "10794284 68 17975982287307042884", "11070050 100 17988916748289227008", "114674 6 18341059527317889477", "13165054 301 16551134046400877824", "13561361 72 18122359135792409099", "1361 2 18337968852478927267", "15475509 84 17832133206054926086", "16728300 4 17533192229153902010", "17809404 112 18046615708152921533", "20028762 73 18200591514117015607", "20764821 26 18193291886495524495", "21133410 58 18046898558252000111", "22956985 138 17903350408284920546", "229767 44 18338221765263697794", "238918 7 18413103944554402010", "3737641 26 18125742105216126781", "4403749 210 18190717801232720288", "66674814 147 18122608716652683631", "79837 15 18339074994581848251", "86090 222 18342468049173819429" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62012, 10, -2 }, { 1117, 10, -2 }, { 725, 10, -2 }, { 195, 10, -2 }, { 448, 10, -2 }, { 1247, 10, -2 }, { 7, 10, -1 }, { -59, 10, -1 }, { 611, 10, -2 }, { 202, 10, -2 }, { -8, 10, -2 }, { -168, 10, -2 }, { -39, 10, -2 }, { 109, 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 { 1342676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 46, 47, 35, 6, 8, 42, 24, 15, 2, 10, 34, 32, 53, 4, 9, 38, 57, 52, 16, 19, 7, 27, 44, 49, 20, 22, 51, 41, 29, 30, 23, 36, 39, 26, 12, 54, 43, 48, 11, 50, 31, 55, 1, 5, 17, 40, 33, 14, 18, 21, 28, 37, 56, 13, 25, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.36", "10 -0.2", "11 0.23", "13 -0.29", "14 0.56", "15 0.09", "16 0.62", "17 0.42", "18 -0.14", "19 0.48", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.01", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 0.23", "28 0.42", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "4 -0.68", "41 0.15", "45 0.37", "48 0.15", "49 0.15", "5 -0.73", "50 0.27", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 0.03", "7 -0.57", "8 -0.19", "9 -0.2" } }, { 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 { 104, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "3 6 7 22 cation", "5 6 7 22 26 27 rings", "6 1 11 12 13 14 15 rings", "6 18 20 21 23 24 25 rings", "6 26 27 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }