PC-Compounds ::= { { id { id cid 70577556 }, 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 }, element { cl, cl, f, f, f, o, o, o, o, o, n, 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 }, charge { { aid 9, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 33 }, aid2 { 15, 30, 34, 34, 34, 12, 19, 22, 28, 19, 11, 11, 20, 13, 15, 35, 14, 36, 37, 17, 18, 38, 39, 19, 20, 21, 23, 40, 24, 41, 25, 22, 42, 26, 27, 43, 27, 44, 26, 45, 46, 47, 30, 31, 32, 33, 34, 32, 33, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 15, below 35, 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 }, conformers { { x { { -27833, 10, -4 }, { 22928, 10, -4 }, { 47424, 10, -4 }, { 5989, 10, -3 }, { 48394, 10, -4 }, { -18663, 10, -4 }, { 3771, 10, -4 }, { -35215, 10, -4 }, { -49987, 10, -4 }, { -55868, 10, -4 }, { -4735, 10, -3 }, { -20217, 10, -4 }, { -6794, 10, -4 }, { 2491, 10, -4 }, { -31414, 10, -4 }, { -24242, 10, -4 }, { 11294, 10, -4 }, { 2259, 10, -4 }, { -26784, 10, -4 }, { -34237, 10, -4 }, { -11469, 10, -4 }, { -8688, 10, -4 }, { 19864, 10, -4 }, { 10828, 10, -4 }, { -31455, 10, -4 }, { -18682, 10, -4 }, { 1963, 10, -3 }, { 14594, 10, -4 }, { 36202, 10, -4 }, { 24184, 10, -4 }, { 15807, 10, -4 }, { 34988, 10, -4 }, { 26612, 10, -4 }, { 47739, 10, -4 }, { -23344, 10, -4 }, { -8401, 10, -4 }, { -1788, 10, -4 }, { -40764, 10, -4 }, { -33154, 10, -4 }, { 11573, 10, -4 }, { -4569, 10, -4 }, { -3837, 10, -4 }, { 26729, 10, -4 }, { 10644, 10, -4 }, { -39141, 10, -4 }, { -16573, 10, -4 }, { 26301, 10, -4 }, { 8484, 10, -4 }, { 42497, 10, -4 }, { 27381, 10, -4 } }, y { { 22659, 10, -4 }, { -17682, 10, -4 }, { -6581, 10, -4 }, { -10327, 10, -4 }, { 8015, 10, -4 }, { 11849, 10, -4 }, { -31085, 10, -4 }, { 11388, 10, -4 }, { -11809, 10, -4 }, { -12219, 10, -4 }, { -13807, 10, -4 }, { 26017, 10, -4 }, { 32449, 10, -4 }, { 33527, 10, -4 }, { 28896, 10, -4 }, { -875, 10, -3 }, { 23113, 10, -4 }, { 44938, 10, -4 }, { 5603, 10, -4 }, { -18021, 10, -4 }, { -13138, 10, -4 }, { -26797, 10, -4 }, { 24111, 10, -4 }, { 45935, 10, -4 }, { -3168, 10, -3 }, { -36069, 10, -4 }, { 35521, 10, -4 }, { -24739, 10, -4 }, { -12147, 10, -4 }, { -18173, 10, -4 }, { -25009, 10, -4 }, { -11877, 10, -4 }, { -18715, 10, -4 }, { -5398, 10, -4 }, { 30308, 10, -4 }, { 42513, 10, -4 }, { 26658, 10, -4 }, { 24146, 10, -4 }, { 39661, 10, -4 }, { 1417, 10, -3 }, { 53108, 10, -4 }, { -5817, 10, -4 }, { 16028, 10, -4 }, { 54817, 10, -4 }, { -39027, 10, -4 }, { -4672, 10, -3 }, { 36296, 10, -4 }, { -30168, 10, -4 }, { -6736, 10, -4 }, { -19057, 10, -4 } }, z { { 3339, 10, -3 }, { -30211, 10, -4 }, { 27269, 10, -4 }, { 9852, 10, -4 }, { 11181, 10, -4 }, { 5721, 10, -4 }, { -11167, 10, -4 }, { -1027, 10, -3 }, { 14866, 10, -4 }, { -628, 10, -3 }, { 2777, 10, -4 }, { 7056, 10, -4 }, { 10823, 10, -4 }, { -1053, 10, -4 }, { 17079, 10, -4 }, { -3747, 10, -4 }, { -3994, 10, -4 }, { -9071, 10, -4 }, { -3327, 10, -4 }, { -788, 10, -4 }, { -723, 10, -3 }, { -7757, 10, -4 }, { -14954, 10, -4 }, { -20032, 10, -4 }, { -1314, 10, -4 }, { -48, 10, -2 }, { -22975, 10, -4 }, { -5301, 10, -4 }, { 7061, 10, -4 }, { -13013, 10, -4 }, { 8592, 10, -4 }, { -6833, 10, -4 }, { 14773, 10, -4 }, { 13675, 10, -4 }, { -2565, 10, -4 }, { 14893, 10, -4 }, { 18687, 10, -4 }, { 13966, 10, -4 }, { 17986, 10, -4 }, { 2175, 10, -4 }, { -6894, 10, -4 }, { -9754, 10, -4 }, { -17261, 10, -4 }, { -2628, 10, -3 }, { 964, 10, -4 }, { -5193, 10, -4 }, { -3151, 10, -3 }, { 14748, 10, -4 }, { -12791, 10, -4 }, { 25605, 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 "0434ED9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 975268, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10256941 240 17395821325903894444", "10670039 82 18340773637863852326", "10675989 125 18052834825530794573", "1100329 8 18265048214020894079", "11513181 2 17488458577013341294", "11578080 2 17463104062922664103", "12156800 1 15549999811947012715", "12553582 1 18046084673890551644", "12788726 201 17843992405729052305", "13140716 1 18196932390828106395", "13965767 371 17833555600328142538", "140371 6 18341338846537853295", "15351339 4 17400079068517554992", "15975801 100 17683545944112779422", "17627616 140 17759805136118762004", "19315092 285 15432614894209823040", "19319366 153 17110157673272704236", "20764821 26 18265918894117398349", "21421861 104 18265072377722919505", "24941158 1 15358845442255904404", "25019877 29 17418085555396910294", "3187 122 18337666421565280617", "3298306 158 17763465419471671975", "463206 1 18122626316669091473", "469060 322 18336558122666734099", "474144 1 18189621725135098116", "66674814 147 18119780579267456485" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64729, 10, -2 }, { 908, 10, -2 }, { 642, 10, -2 }, { 244, 10, -2 }, { 119, 10, -2 }, { 541, 10, -2 }, { 72, 10, -2 }, { -472, 10, -2 }, { 46, 10, -1 }, { -115, 10, -2 }, { -246, 10, -2 }, { 154, 10, -2 }, { 131, 10, -2 }, { -262, 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 { 1380117, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3621, 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 { 1, 49, 43, 112, 111, 73, 4, 17, 47, 88, 6, 32, 95, 44, 79, 69, 38, 103, 120, 14, 28, 72, 115, 110, 27, 41, 91, 15, 74, 58, 45, 119, 102, 71, 96, 86, 37, 24, 85, 55, 42, 35, 51, 80, 66, 99, 81, 50, 57, 54, 92, 105, 53, 89, 90, 13, 109, 62, 104, 3, 46, 34, 101, 100, 113, 77, 93, 5, 76, 10, 94, 65, 56, 60, 52, 19, 64, 70, 116, 30, 84, 40, 83, 36, 106, 2, 75, 107, 68, 16, 63, 23, 39, 33, 98, 7, 22, 122, 117, 48, 87, 9, 21, 29, 82, 26, 97, 25, 67, 114, 118, 8, 59, 31, 20, 78, 18, 61, 108, 12, 121, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.29", "10 -0.52", "11 0.91", "12 0.28", "13 0.14", "14 -0.14", "15 0.29", "16 0.09", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.18", "20 0.13", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.14", "3 -0.34", "30 0.18", "31 -0.15", "32 -0.15", "33 -0.15", "34 1.16", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "6 -0.43", "7 -0.17", "8 -0.57", "9 -0.52" } }, { 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 { "8", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "6 14 17 18 23 24 27 rings", "6 16 20 21 22 25 26 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, 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 1 } } }