PC-Compounds ::= { { id { id cid 60187410 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 42 }, aid2 { 10, 19, 16, 23, 74, 31, 36, 31, 11, 12, 16, 15, 21, 25, 13, 30, 31, 10, 11, 14, 43, 13, 44, 45, 46, 23, 24, 47, 48, 49, 50, 51, 52, 16, 17, 18, 20, 21, 26, 22, 53, 54, 22, 27, 28, 29, 55, 56, 57, 58, 59, 60, 61, 62, 32, 63, 34, 64, 33, 65, 35, 66, 67, 68, 69, 33, 70, 71, 35, 72, 73, 37, 38, 39, 75, 40, 76, 41, 77, 41, 78, 42, 79, 80, 81 }, order { single, single, double, single, single, single, single, 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, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 23, bottom 24, below 47, parity clockwise, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 667, 10, -4 }, { 35705, 10, -4 }, { 63784, 10, -4 }, { -23399, 10, -4 }, { -34912, 10, -4 }, { 28779, 10, -4 }, { 3664, 10, -4 }, { -1261, 10, -3 }, { 21497, 10, -4 }, { 8366, 10, -4 }, { 18958, 10, -4 }, { 4178, 10, -3 }, { -682, 10, -4 }, { 30297, 10, -4 }, { 13824, 10, -4 }, { 26861, 10, -4 }, { 914, 10, -3 }, { -4141, 10, -4 }, { 1775, 10, -4 }, { 1707, 10, -3 }, { -7308, 10, -4 }, { 13813, 10, -4 }, { 52732, 10, -4 }, { 4467, 10, -3 }, { 455, 10, -3 }, { -13769, 10, -4 }, { 28306, 10, -4 }, { -19647, 10, -4 }, { 22015, 10, -4 }, { -12253, 10, -4 }, { -2461, 10, -3 }, { -26156, 10, -4 }, { -2904, 10, -3 }, { 36321, 10, -4 }, { 33185, 10, -4 }, { -3496, 10, -3 }, { -41207, 10, -4 }, { -40237, 10, -4 }, { -52731, 10, -4 }, { -51761, 10, -4 }, { -58009, 10, -4 }, { -70327, 10, -4 }, { 27021, 10, -4 }, { 10941, 10, -4 }, { 8978, 10, -4 }, { 19148, 10, -4 }, { 41437, 10, -4 }, { -3518, 10, -4 }, { 4402, 10, -4 }, { 26302, 10, -4 }, { 4046, 10, -3 }, { 31109, 10, -4 }, { -722, 10, -3 }, { 1398, 10, -4 }, { 49238, 10, -4 }, { 56377, 10, -4 }, { 46663, 10, -4 }, { 53524, 10, -4 }, { 36296, 10, -4 }, { -4292, 10, -4 }, { 13456, 10, -4 }, { 4928, 10, -4 }, { -11684, 10, -4 }, { 30921, 10, -4 }, { -21945, 10, -4 }, { 1974, 10, -3 }, { -10282, 10, -4 }, { -21709, 10, -4 }, { -4236, 10, -4 }, { -33595, 10, -4 }, { -38721, 10, -4 }, { 44987, 10, -4 }, { 39396, 10, -4 }, { 7048, 10, -3 }, { -37129, 10, -4 }, { -35373, 10, -4 }, { -57512, 10, -4 }, { -55757, 10, -4 }, { -70206, 10, -4 }, { -71155, 10, -4 }, { -792, 10, -2 } }, y { { -13494, 10, -4 }, { 22393, 10, -4 }, { -9237, 10, -4 }, { -16971, 10, -4 }, { -32844, 10, -4 }, { 1091, 10, -4 }, { 22323, 10, -4 }, { -36695, 10, -4 }, { -19613, 10, -4 }, { -2464, 10, -3 }, { -9908, 10, -4 }, { -1968, 10, -4 }, { -32381, 10, -4 }, { -31424, 10, -4 }, { 16716, 10, -4 }, { 13819, 10, -4 }, { 15389, 10, -4 }, { 20721, 10, -4 }, { -10887, 10, -4 }, { 9774, 10, -4 }, { 24855, 10, -4 }, { -2541, 10, -4 }, { -125, 10, -3 }, { 757, 10, -3 }, { 25679, 10, -4 }, { 22532, 10, -4 }, { 16974, 10, -4 }, { 3055, 10, -3 }, { -7265, 10, -4 }, { -49856, 10, -4 }, { -29216, 10, -4 }, { 28213, 10, -4 }, { 32135, 10, -4 }, { 1206, 10, -3 }, { -6, 10, -3 }, { -9106, 10, -4 }, { -5375, 10, -4 }, { -4986, 10, -4 }, { 2476, 10, -4 }, { 2864, 10, -4 }, { 6595, 10, -4 }, { 14989, 10, -4 }, { -14184, 10, -4 }, { -31209, 10, -4 }, { -5526, 10, -4 }, { -15137, 10, -4 }, { -12044, 10, -4 }, { -26065, 10, -4 }, { -4116, 10, -3 }, { -36508, 10, -4 }, { -28171, 10, -4 }, { -38779, 10, -4 }, { -5409, 10, -4 }, { -2032, 10, -3 }, { -5217, 10, -4 }, { 8934, 10, -4 }, { 17856, 10, -4 }, { 4205, 10, -4 }, { 7798, 10, -4 }, { 21708, 10, -4 }, { 21276, 10, -4 }, { 36568, 10, -4 }, { 19555, 10, -4 }, { 26521, 10, -4 }, { 33699, 10, -4 }, { -16692, 10, -4 }, { -57461, 10, -4 }, { -52172, 10, -4 }, { -49918, 10, -4 }, { 29567, 10, -4 }, { 36523, 10, -4 }, { 17708, 10, -4 }, { -3906, 10, -4 }, { -8641, 10, -4 }, { -8556, 10, -4 }, { -7644, 10, -4 }, { 5307, 10, -4 }, { 6043, 10, -4 }, { 218, 10, -2 }, { 21189, 10, -4 }, { 8618, 10, -4 } }, z { { -6896, 10, -4 }, { 10697, 10, -4 }, { 15983, 10, -4 }, { 6733, 10, -4 }, { -5572, 10, -4 }, { 16678, 10, -4 }, { 12683, 10, -4 }, { 794, 10, -4 }, { 4352, 10, -4 }, { -218, 10, -3 }, { 16137, 10, -4 }, { 22531, 10, -4 }, { 7405, 10, -4 }, { 8628, 10, -4 }, { 5296, 10, -4 }, { 10929, 10, -4 }, { -7714, 10, -4 }, { -8126, 10, -4 }, { -2087, 10, -3 }, { -18561, 10, -4 }, { 4812, 10, -4 }, { -24661, 10, -4 }, { 11911, 10, -4 }, { 34052, 10, -4 }, { 26771, 10, -4 }, { -18289, 10, -4 }, { -22981, 10, -4 }, { 8157, 10, -4 }, { -35069, 10, -4 }, { -5718, 10, -4 }, { 99, 10, -4 }, { -15107, 10, -4 }, { -2064, 10, -4 }, { -33267, 10, -4 }, { -39302, 10, -4 }, { 6397, 10, -4 }, { 18298, 10, -4 }, { -5841, 10, -4 }, { 1796, 10, -3 }, { -6177, 10, -4 }, { 5723, 10, -4 }, { 5369, 10, -4 }, { -3395, 10, -4 }, { -10593, 10, -4 }, { 15399, 10, -4 }, { 25776, 10, -4 }, { 26828, 10, -4 }, { 15888, 10, -4 }, { 11526, 10, -4 }, { 17459, 10, -4 }, { 10978, 10, -4 }, { 551, 10, -4 }, { -23869, 10, -4 }, { -26458, 10, -4 }, { 2321, 10, -4 }, { 10255, 10, -4 }, { 30939, 10, -4 }, { 39566, 10, -4 }, { 41118, 10, -4 }, { 31831, 10, -4 }, { 31278, 10, -4 }, { 27639, 10, -4 }, { -28526, 10, -4 }, { -18461, 10, -4 }, { 18281, 10, -4 }, { -39997, 10, -4 }, { 1893, 10, -4 }, { -10679, 10, -4 }, { -13152, 10, -4 }, { -22913, 10, -4 }, { 208, 10, -4 }, { -36574, 10, -4 }, { -47338, 10, -4 }, { 8957, 10, -4 }, { 27852, 10, -4 }, { -1519, 10, -3 }, { 27301, 10, -4 }, { -15771, 10, -4 }, { -3209, 10, -4 }, { 14361, 10, -4 }, { 4675, 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 "0396631200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1302166, 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 { 50837, 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 { "11135609 12 17749953254584452481", "11421498 54 17097796795838206839", "11513181 2 18127953240084742446", "11578080 2 16486982837696165262", "12156800 1 18339655485998806038", "12422481 6 18336254699995560553", "12633257 1 18342450482757754721", "13165054 342 18191586565631411116", "13726171 33 17906763605646691581", "13751561 76 17988366970430718551", "14004853 49 18263944158534068561", "15328829 1 17749117707794534732", "19315092 285 15720255996901579899", "20764821 26 18334849559122742039", "22223350 30 18341067292761886735", "3052486 1 18264781032552322231", "392239 28 18127669570315829330", "513532 50 17703796903053502143", "550186 7 16612798029328766344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82005, 10, -2 }, { 108, 10, -1 }, { 468, 10, -2 }, { 341, 10, -2 }, { 866, 10, -2 }, { 401, 10, -2 }, { -17, 10, -1 }, { -145, 10, -2 }, { 485, 10, -2 }, { 23, 10, -1 }, { -11, 10, -2 }, { -556, 10, -2 }, { -13, 10, -1 }, { -44, 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 { 1772448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4506, 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, 5, 64, 87, 24, 85, 69, 66, 2, 70, 14, 40, 18, 74, 80, 6, 52, 45, 10, 48, 35, 76, 3, 49, 54, 29, 53, 9, 77, 78, 84, 46, 51, 63, 82, 55, 81, 30, 42, 68, 12, 26, 36, 21, 75, 34, 61, 86, 47, 41, 33, 32, 72, 16, 7, 73, 65, 71, 59, 25, 19, 37, 11, 43, 39, 58, 83, 20, 28, 38, 57, 44, 56, 13, 50, 79, 67, 17, 22, 31, 8, 23, 27, 15, 4, 60, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.56", "10 0.28", "11 0.3", "12 0.3", "13 0.3", "15 -0.24", "16 0.71", "17 -0.05", "19 0.42", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.14", "23 0.28", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.3", "31 0.78", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.14", "42 0.14", "5 -0.57", "6 -0.66", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.66" } }, { 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 3 donor", "1 5 acceptor", "1 7 cation", "5 7 15 17 18 21 rings", "6 18 21 26 28 32 33 rings", "6 20 22 27 29 34 35 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }