PC-Compounds ::= { { id { id cid 44626619 }, 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 { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 13, 14, 16, 4, 5, 6, 7, 5, 8, 9, 10, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 11, 12, 13, 14, 15, 37, 17, 19, 38, 18, 39, 40, 20, 41, 21, 42, 43, 20, 44, 45, 22, 46, 47, 23, 48, 49, 50, 51, 52 }, order { 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, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 { { 25105, 10, -4 }, { -14916, 10, -4 }, { 25918, 10, -4 }, { 37994, 10, -4 }, { 28212, 10, -4 }, { 1489, 10, -3 }, { 27678, 10, -4 }, { 38393, 10, -4 }, { 51427, 10, -4 }, { 19264, 10, -4 }, { 5, 10, -1 }, { -4956, 10, -4 }, { -1433, 10, -4 }, { -17359, 10, -4 }, { -4604, 10, -4 }, { -25433, 10, -4 }, { -29478, 10, -4 }, { -28003, 10, -4 }, { -16646, 10, -4 }, { -2888, 10, -3 }, { -31841, 10, -4 }, { -33454, 10, -4 }, { -3688, 10, -3 }, { 31512, 10, -4 }, { 17572, 10, -4 }, { 5644, 10, -4 }, { 1244, 10, -3 }, { 32226, 10, -4 }, { 17986, 10, -4 }, { 33858, 10, -4 }, { 45548, 10, -4 }, { 28944, 10, -4 }, { 41835, 10, -4 }, { 58939, 10, -4 }, { 5174, 10, -3 }, { 54599, 10, -4 }, { 2397, 10, -4 }, { 4832, 10, -4 }, { -34528, 10, -4 }, { -21782, 10, -4 }, { -39069, 10, -4 }, { -18944, 10, -4 }, { -35924, 10, -4 }, { -16436, 10, -4 }, { -38112, 10, -4 }, { -24115, 10, -4 }, { -41176, 10, -4 }, { -41359, 10, -4 }, { -24176, 10, -4 }, { -38018, 10, -4 }, { -28981, 10, -4 }, { -46264, 10, -4 } }, y { { -21084, 10, -4 }, { -1671, 10, -4 }, { 14014, 10, -4 }, { 5377, 10, -4 }, { 1985, 10, -4 }, { 1366, 10, -3 }, { 27425, 10, -4 }, { -3613, 10, -4 }, { 10691, 10, -4 }, { -10194, 10, -4 }, { -9107, 10, -4 }, { -17128, 10, -4 }, { 307, 10, -4 }, { -12254, 10, -4 }, { -28101, 10, -4 }, { 6641, 10, -4 }, { -17826, 10, -4 }, { 2019, 10, -3 }, { -33778, 10, -4 }, { -28703, 10, -4 }, { 18943, 10, -4 }, { 32699, 10, -4 }, { 31526, 10, -4 }, { 3618, 10, -4 }, { 20028, 10, -4 }, { 17783, 10, -4 }, { 3864, 10, -4 }, { 34429, 10, -4 }, { 31563, 10, -4 }, { 27228, 10, -4 }, { -11756, 10, -4 }, { -8326, 10, -4 }, { 2007, 10, -4 }, { 2714, 10, -4 }, { 14901, 10, -4 }, { 18457, 10, -4 }, { 822, 10, -3 }, { -32178, 10, -4 }, { 584, 10, -4 }, { 8002, 10, -4 }, { -13955, 10, -4 }, { 26324, 10, -4 }, { 25426, 10, -4 }, { -42237, 10, -4 }, { -33259, 10, -4 }, { 13469, 10, -4 }, { 13267, 10, -4 }, { 38313, 10, -4 }, { 3844, 10, -3 }, { 4147, 10, -3 }, { 26263, 10, -4 }, { 26074, 10, -4 } }, z { { 3713, 10, -4 }, { 13177, 10, -4 }, { -1741, 10, -4 }, { -3928, 10, -4 }, { 6933, 10, -4 }, { -11803, 10, -4 }, { 457, 10, -3 }, { -15835, 10, -4 }, { -145, 10, -4 }, { 5634, 10, -4 }, { 679, 10, -3 }, { 543, 10, -4 }, { 14492, 10, -4 }, { 4716, 10, -4 }, { -8289, 10, -4 }, { 20081, 10, -4 }, { 481, 10, -4 }, { 13389, 10, -4 }, { -12608, 10, -4 }, { -8277, 10, -4 }, { -1388, 10, -4 }, { -787, 10, -3 }, { -22636, 10, -4 }, { 17157, 10, -4 }, { -2032, 10, -3 }, { -7606, 10, -4 }, { -15944, 10, -4 }, { -2517, 10, -4 }, { 7583, 10, -4 }, { 13603, 10, -4 }, { -14191, 10, -4 }, { -18627, 10, -4 }, { -24596, 10, -4 }, { -375, 10, -4 }, { 9953, 10, -4 }, { -7187, 10, -4 }, { 20803, 10, -4 }, { -11796, 10, -4 }, { 20543, 10, -4 }, { 30327, 10, -4 }, { 3737, 10, -4 }, { 1422, 10, -3 }, { 18867, 10, -4 }, { -19428, 10, -4 }, { -11768, 10, -4 }, { -6893, 10, -4 }, { -2307, 10, -4 }, { -2758, 10, -4 }, { -6798, 10, -4 }, { -27064, 10, -4 }, { -28092, 10, -4 }, { -24063, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02A8F2BB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 513388, 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 { 35636, 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 { "10871710 139 18046079416803115005", "11045515 52 17906165505885965935", "11221954 11 17608938586378160349", "11578080 2 18198314386939572024", "11582403 64 17606389957284727721", "11725454 13 17461436928437451549", "12173636 292 17845388682010697297", "12788726 201 18189599687890101883", "13583140 156 17824274695956416963", "14251751 93 18412554214209390627", "14790565 3 17987820599889687571", "16752209 62 18131630114484385499", "17980427 26 17024300834411892114", "20567600 299 17691674598300206465", "21285901 2 17916309518565055391", "21524375 3 18337406966996621195", "21864079 5 17604730974284649260", "22907989 373 18201154451159141421", "23419403 2 15031412666321870163", "23557571 272 17987237913744161666", "23559900 14 17558837419402649736", "238 59 17976807706352502653", "26353 1 17622986299105627431", "3060560 45 17835225758532834735", "352729 6 17986392196424863611", "7164475 11 18057049218759539702", "7832392 63 18341344322673377122", "81228 2 17984148333420422275", "9709674 26 17701278029731873326", "9862522 239 18261114036888864877" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46248, 10, -2 }, { 786, 10, -2 }, { 425, 10, -2 }, { 167, 10, -2 }, { 547, 10, -2 }, { 1, 10, -1 }, { -17, 10, -2 }, { 474, 10, -2 }, { -185, 10, -2 }, { -5, 10, 0 }, { -212, 10, -2 }, { -124, 10, -2 }, { 72, 10, -2 }, { 48, 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 { 977826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2639, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 144, 77, 68, 5, 92, 135, 73, 35, 97, 118, 37, 145, 137, 20, 112, 88, 124, 134, 82, 8, 125, 136, 148, 71, 52, 108, 41, 133, 132, 87, 140, 147, 14, 113, 13, 70, 86, 141, 122, 139, 32, 25, 138, 24, 51, 116, 90, 121, 85, 21, 16, 146, 44, 65, 142, 111, 58, 23, 7, 63, 53, 26, 81, 29, 74, 59, 123, 130, 127, 66, 69, 89, 47, 6, 80, 109, 27, 93, 43, 30, 11, 64, 117, 55, 40, 42, 83, 128, 110, 75, 107, 61, 129, 9, 126, 84, 18, 19, 99, 1, 4, 54, 38, 33, 12, 103, 57, 46, 114, 17, 115, 36, 104, 119, 101, 28, 106, 15, 95, 48, 78, 105, 72, 79, 10, 50, 67, 91, 102, 60, 49, 31, 22, 45, 131, 94, 143, 100, 96, 76, 98, 2, 39, 120, 34, 56, 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 { "24", "1 -0.57", "10 0.66", "11 -0.09", "13 -0.3", "14 -0.15", "15 -0.15", "16 0.26", "17 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "24 0.1", "3 -0.19", "37 0.15", "38 0.15", "4 -0.19", "41 0.15", "44 0.15", "45 0.15", "5 -0.1", "6 0.09", "7 0.09", "8 0.09", "9 0.09" } }, { 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 { 66, 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 { "7", "1 1 acceptor", "1 2 cation", "1 23 hydrophobe", "3 3 6 7 hydrophobe", "3 4 8 9 hydrophobe", "5 2 11 12 13 14 rings", "6 12 14 15 17 19 20 rings" } } }, count { heavy-atom 23, 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 2 } } }