PC-Compounds ::= { { id { id cid 3342393 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28 }, aid2 { 17, 22, 12, 19, 7, 8, 11, 29, 9, 10, 12, 15, 19, 20, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 38, 39, 40, 13, 14, 16, 15, 41, 17, 18, 42, 18, 43, 21, 25, 44, 45, 22, 23, 24, 26, 46, 27, 47, 28, 48, 27, 49, 50, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, 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, 50, 51, 52 }, conformers { { x { { 29098, 10, -4 }, { -31427, 10, -4 }, { 41969, 10, -4 }, { -5312, 10, -3 }, { -34609, 10, -4 }, { 20926, 10, -4 }, { -39162, 10, -4 }, { -57964, 10, -4 }, { -29725, 10, -4 }, { -48175, 10, -4 }, { -62812, 10, -4 }, { -27312, 10, -4 }, { -13551, 10, -4 }, { -2937, 10, -4 }, { 10387, 10, -4 }, { -11088, 10, -4 }, { 1274, 10, -3 }, { 1991, 10, -4 }, { 32661, 10, -4 }, { 18989, 10, -4 }, { 34053, 10, -4 }, { 33385, 10, -4 }, { 37206, 10, -4 }, { 35786, 10, -4 }, { 17543, 10, -4 }, { 39504, 10, -4 }, { 38818, 10, -4 }, { 6826, 10, -4 }, { -52676, 10, -4 }, { -3622, 10, -3 }, { -39653, 10, -4 }, { -58662, 10, -4 }, { -67892, 10, -4 }, { -19681, 10, -4 }, { -29095, 10, -4 }, { -47982, 10, -4 }, { -51339, 10, -4 }, { -59058, 10, -4 }, { -63551, 10, -4 }, { -72483, 10, -4 }, { -5451, 10, -4 }, { -19239, 10, -4 }, { 3704, 10, -4 }, { 27691, 10, -4 }, { 106, 10, -2 }, { 37911, 10, -4 }, { 35254, 10, -4 }, { 25783, 10, -4 }, { 41897, 10, -4 }, { 40635, 10, -4 }, { 6395, 10, -4 }, { -1631, 10, -4 } }, y { { -1057, 10, -4 }, { 23486, 10, -4 }, { 992, 10, -3 }, { -18102, 10, -4 }, { 2994, 10, -4 }, { 12843, 10, -4 }, { -21151, 10, -4 }, { -4577, 10, -4 }, { -10167, 10, -4 }, { 6133, 10, -4 }, { -29045, 10, -4 }, { 12458, 10, -4 }, { 9105, 10, -4 }, { 12249, 10, -4 }, { 8999, 10, -4 }, { 2793, 10, -4 }, { 274, 10, -3 }, { -318, 10, -4 }, { 5571, 10, -4 }, { 25353, 10, -4 }, { -8542, 10, -4 }, { -12551, 10, -4 }, { -17891, 10, -4 }, { -25949, 10, -4 }, { 36596, 10, -4 }, { -31224, 10, -4 }, { -35246, 10, -4 }, { 44579, 10, -4 }, { -17746, 10, -4 }, { -30855, 10, -4 }, { -21727, 10, -4 }, { -502, 10, -3 }, { -2913, 10, -4 }, { -12193, 10, -4 }, { -9999, 10, -4 }, { 6771, 10, -4 }, { 15901, 10, -4 }, { -38379, 10, -4 }, { -2973, 10, -3 }, { -26541, 10, -4 }, { 16872, 10, -4 }, { 304, 10, -4 }, { -5122, 10, -4 }, { 27515, 10, -4 }, { 24369, 10, -4 }, { -14903, 10, -4 }, { -29328, 10, -4 }, { 3844, 10, -3 }, { -38448, 10, -4 }, { -45623, 10, -4 }, { 5263, 10, -3 }, { 43279, 10, -4 } }, z { { 21091, 10, -4 }, { 7505, 10, -4 }, { -16115, 10, -4 }, { -7893, 10, -4 }, { -3288, 10, -4 }, { -6461, 10, -4 }, { -2883, 10, -4 }, { -3126, 10, -4 }, { -7561, 10, -4 }, { -7731, 10, -4 }, { -4409, 10, -4 }, { 3932, 10, -4 }, { 7796, 10, -4 }, { -717, 10, -4 }, { 2559, 10, -4 }, { 19903, 10, -4 }, { 14961, 10, -4 }, { 23503, 10, -4 }, { -9275, 10, -4 }, { -1387, 10, -3 }, { -5066, 10, -4 }, { 8293, 10, -4 }, { -15029, 10, -4 }, { 116, 10, -2 }, { -4162, 10, -4 }, { -11663, 10, -4 }, { 1647, 10, -4 }, { -354, 10, -3 }, { -18171, 10, -4 }, { -7003, 10, -4 }, { 8049, 10, -4 }, { 7802, 10, -4 }, { -7426, 10, -4 }, { -379, 10, -3 }, { -18508, 10, -4 }, { -18677, 10, -4 }, { -394, 10, -3 }, { -8682, 10, -4 }, { 6477, 10, -4 }, { -8848, 10, -4 }, { -10226, 10, -4 }, { 26644, 10, -4 }, { 33117, 10, -4 }, { -20166, 10, -4 }, { -20834, 10, -4 }, { -2546, 10, -3 }, { 21925, 10, -4 }, { 269, 10, -3 }, { -1941, 10, -3 }, { 4288, 10, -4 }, { 3713, 10, -4 }, { -10202, 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 "0033003900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035597, 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 { 45688, 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 { "10042902 136 18127980702653908430", "11578080 2 17913480243756701976", "11796584 16 18058450902484404135", "14251751 18 18272924999395100883", "14848178 5 18130218259949890311", "14950920 106 12175623949598555031", "15664445 248 18339079397466366076", "17492 89 18412544327606450327", "17909252 39 18338518663489047761", "1813 80 18337383851197920601", "20626108 58 18342456989548694614", "20775438 99 18045771545184496779", "20775530 9 18129656392402360470", "21475661 188 7925619025321916234", "23559900 14 18343298206244011357", "238 59 18044672025024288512", "25222932 49 16699750514119532551", "2838139 119 11963398452830964155", "3004659 81 18410571833905631551", "4017518 198 16246872193277672366", "46194498 28 18114740546545107399", "463206 1 18189058607330078530", "57527295 17 18041571243256840844", "6004065 56 18337675342909245228", "70251023 43 18336833082399829569", "7471813 234 17896600571147714362", "7970288 3 18193555558543526310", "9831232 110 18338788018807352303", "9981440 41 17687182406000648456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 1158, 10, -2 }, { 441, 10, -2 }, { 177, 10, -2 }, { 1682, 10, -2 }, { 161, 10, -2 }, { -79, 10, -2 }, { -1113, 10, -2 }, { 387, 10, -2 }, { -247, 10, -2 }, { 139, 10, -2 }, { -152, 10, -2 }, { -6, 10, -2 }, { -111, 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 { 1178211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 28, 7, 13, 32, 16, 4, 33, 23, 35, 22, 15, 19, 6, 27, 36, 12, 26, 9, 14, 20, 18, 31, 25, 29, 17, 30, 21, 11, 2, 8, 10, 3, 5, 24 } } } } }, 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 -0.2", "10 0.3", "11 0.5", "12 0.54", "13 0.09", "14 -0.15", "15 0.12", "16 -0.15", "17 0.1", "18 -0.15", "19 0.54", "2 -0.57", "20 0.44", "21 0.09", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.29", "26 -0.15", "27 -0.15", "28 -0.3", "29 0.45", "3 -0.57", "4 -0.96", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 -0.48", "7 0.5", "8 0.5", "9 0.3" } }, { 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 { 56, 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 { "9", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 13 14 15 16 17 18 rings", "6 21 22 23 24 26 27 rings", "6 4 5 7 8 9 10 rings", "7 1 6 15 17 19 21 22 rings" } } }, count { heavy-atom 28, 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 1 } } }