PC-Compounds ::= { { id { id cid 4839485 }, 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 }, element { s, o, o, o, o, o, n, n, 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, 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, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 2, 3, 7, 18, 20, 22, 29, 12, 13, 20, 22, 24, 16, 22, 47, 26, 27, 53, 28, 29, 55, 14, 36, 37, 15, 38, 39, 15, 40, 41, 42, 43, 17, 20, 44, 19, 45, 46, 23, 25, 21, 27, 26, 31, 28, 48, 29, 49, 50, 30, 51, 33, 52, 32, 32, 56, 34, 54, 57, 35, 58, 35, 59, 60 }, order { double, double, single, single, double, 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, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 9, top 17, bottom 20, below 44, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 40516, 10, -4 }, { 29381, 10, -4 }, { 54128, 10, -4 }, { -24544, 10, -4 }, { -3515, 10, -3 }, { -3968, 10, -4 }, { 39737, 10, -4 }, { -26593, 10, -4 }, { -45306, 10, -4 }, { -9705, 10, -4 }, { 8868, 10, -4 }, { 49404, 10, -4 }, { 26331, 10, -4 }, { 40974, 10, -4 }, { 2937, 10, -3 }, { -43099, 10, -4 }, { -4125, 10, -3 }, { 37535, 10, -4 }, { -29968, 10, -4 }, { -30284, 10, -4 }, { -30841, 10, -4 }, { -35514, 10, -4 }, { 24483, 10, -4 }, { -14881, 10, -4 }, { 48211, 10, -4 }, { -17992, 10, -4 }, { -16851, 10, -4 }, { 22108, 10, -4 }, { -2867, 10, -4 }, { 45836, 10, -4 }, { -41361, 10, -4 }, { 32784, 10, -4 }, { -15127, 10, -4 }, { -38644, 10, -4 }, { -25721, 10, -4 }, { 55355, 10, -4 }, { 56384, 10, -4 }, { 20145, 10, -4 }, { 21253, 10, -4 }, { 46574, 10, -4 }, { 37302, 10, -4 }, { 20767, 10, -4 }, { 32519, 10, -4 }, { -51312, 10, -4 }, { -39342, 10, -4 }, { -50527, 10, -4 }, { -53333, 10, -4 }, { 1657, 10, -3 }, { -13032, 10, -4 }, { -16668, 10, -4 }, { 58484, 10, -4 }, { -11938, 10, -4 }, { 148, 10, -4 }, { -51503, 10, -4 }, { 8067, 10, -4 }, { 54151, 10, -4 }, { 31074, 10, -4 }, { -5066, 10, -4 }, { -4672, 10, -3 }, { -23834, 10, -4 } }, y { { -1141, 10, -3 }, { -16182, 10, -4 }, { -12554, 10, -4 }, { 24278, 10, -4 }, { 17799, 10, -4 }, { 9781, 10, -4 }, { -18769, 10, -4 }, { 23152, 10, -4 }, { 11102, 10, -4 }, { -17195, 10, -4 }, { 28517, 10, -4 }, { -14308, 10, -4 }, { -20283, 10, -4 }, { -11965, 10, -4 }, { -21559, 10, -4 }, { 12478, 10, -4 }, { -902, 10, -4 }, { 5276, 10, -4 }, { -8904, 10, -4 }, { 20691, 10, -4 }, { -18221, 10, -4 }, { 17441, 10, -4 }, { 10191, 10, -4 }, { 30743, 10, -4 }, { 13693, 10, -4 }, { -23277, 10, -4 }, { -8493, 10, -4 }, { 23524, 10, -4 }, { 21575, 10, -4 }, { 27026, 10, -4 }, { -22852, 10, -4 }, { 31942, 10, -4 }, { -32771, 10, -4 }, { -32347, 10, -4 }, { -37217, 10, -4 }, { -5571, 10, -4 }, { -22595, 10, -4 }, { -11463, 10, -4 }, { -29166, 10, -4 }, { -13737, 10, -4 }, { -1632, 10, -4 }, { -19042, 10, -4 }, { -31788, 10, -4 }, { 18296, 10, -4 }, { 658, 10, -4 }, { -6724, 10, -4 }, { 6372, 10, -4 }, { 3304, 10, -4 }, { 38406, 10, -4 }, { 35528, 10, -4 }, { 10173, 10, -4 }, { -284, 10, -3 }, { -19073, 10, -4 }, { -19196, 10, -4 }, { 38359, 10, -4 }, { 3359, 10, -3 }, { 42354, 10, -4 }, { -36558, 10, -4 }, { -35959, 10, -4 }, { -44587, 10, -4 } }, z { { -11666, 10, -4 }, { -19749, 10, -4 }, { -16713, 10, -4 }, { 2203, 10, -3 }, { -22309, 10, -4 }, { -9724, 10, -4 }, { 3622, 10, -4 }, { -1212, 10, -4 }, { -2411, 10, -4 }, { 9122, 10, -4 }, { -3716, 10, -4 }, { 14078, 10, -4 }, { 9918, 10, -4 }, { 26543, 10, -4 }, { 24761, 10, -4 }, { 11761, 10, -4 }, { 18613, 10, -4 }, { -7483, 10, -4 }, { 12777, 10, -4 }, { 1183, 10, -3 }, { 2057, 10, -4 }, { -10078, 10, -4 }, { -7264, 10, -4 }, { -5119, 10, -4 }, { -4363, 10, -4 }, { -35, 10, -4 }, { 16909, 10, -4 }, { -3926, 10, -4 }, { -6535, 10, -4 }, { -1025, 10, -4 }, { -6093, 10, -4 }, { -807, 10, -4 }, { -991, 10, -3 }, { -16011, 10, -4 }, { -17871, 10, -4 }, { 11537, 10, -4 }, { 15765, 10, -4 }, { 8232, 10, -4 }, { 607, 10, -3 }, { 35767, 10, -4 }, { 26696, 10, -4 }, { 31024, 10, -4 }, { 27147, 10, -4 }, { 16042, 10, -4 }, { 29309, 10, -4 }, { 17942, 10, -4 }, { -6444, 10, -4 }, { -9813, 10, -4 }, { 248, 10, -3 }, { -14803, 10, -4 }, { -4612, 10, -4 }, { 24705, 10, -4 }, { 10099, 10, -4 }, { -4772, 10, -4 }, { -1256, 10, -4 }, { 1369, 10, -4 }, { 1803, 10, -4 }, { -11367, 10, -4 }, { -22323, 10, -4 }, { -25635, 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 "0049D83D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 633309, 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 { 71159, 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 { "10928967 22 18334868181736914188", "11513181 2 18272381901118119310", "11552529 35 18058741336895081257", "12156800 1 16017964059651363458", "12422481 6 18049197538049265419", "12633046 712 16558765511384209438", "12633257 1 18338520724994267124", "12788726 201 18270675510447880947", "14279260 333 17460884978196833506", "15001296 14 18265895941733163587", "15403338 16 17097490891488697091", "19319366 153 17677631773840686578", "20511986 3 18127687347190520973", "20764821 26 18410006633115170726", "20775530 9 17983010347886934951", "21458453 9 10878315862718203959", "23559900 14 18202292385575033072", "24941158 1 16845286177361826952", "3027735 51 18044645632397299329", "460360 51 17749094591600039176", "463206 1 17692816308012976431", "469060 322 17168428289198960807", "5081480 168 14203332233976354544", "508706 21 17895197748106613820", "57527573 199 13649965250673132707", "57527585 103 17389679797126203939", "5895379 119 18272090474770443418", "6287921 2 17480022987030708227", "6823239 73 18272102556792690652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66988, 10, -2 }, { 1154, 10, -2 }, { 487, 10, -2 }, { 22, 10, -1 }, { 639, 10, -2 }, { 8, 10, -2 }, { 77, 10, -2 }, { -151, 10, -2 }, { -5, 10, -2 }, { -159, 10, -2 }, { -122, 10, -2 }, { 14, 10, -2 }, { -115, 10, -2 }, { -245, 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 { 1453311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3678, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 129, 73, 61, 103, 150, 39, 164, 36, 85, 55, 128, 51, 20, 127, 146, 95, 58, 66, 142, 121, 141, 24, 2, 26, 77, 33, 102, 163, 23, 130, 65, 172, 177, 149, 136, 132, 100, 161, 170, 89, 155, 48, 67, 101, 14, 80, 70, 79, 74, 105, 15, 53, 119, 143, 45, 99, 110, 57, 91, 122, 50, 71, 82, 29, 176, 49, 111, 137, 134, 162, 46, 160, 157, 144, 75, 93, 32, 108, 94, 28, 152, 140, 76, 156, 168, 117, 16, 169, 116, 123, 175, 54, 148, 90, 114, 60, 12, 125, 147, 62, 43, 113, 34, 118, 153, 41, 159, 151, 10, 88, 96, 145, 3, 87, 78, 107, 92, 133, 124, 42, 174, 182, 131, 115, 4, 178, 106, 38, 138, 109, 97, 171, 7, 166, 8, 56, 21, 37, 30, 81, 173, 35, 104, 112, 52, 25, 180, 135, 59, 84, 17, 19, 120, 98, 64, 5, 126, 158, 44, 6, 139, 22, 13, 31, 63, 154, 27, 18, 47, 40, 165, 11, 72, 9, 167, 181, 179, 83, 69, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 0.03", "11 -0.55", "12 0.36", "13 0.36", "16 0.36", "17 0.18", "18 -0.01", "19 -0.18", "2 -0.65", "20 0.57", "22 0.69", "23 -0.15", "24 0.36", "25 -0.15", "26 -0.15", "27 -0.3", "28 0.12", "29 0.57", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "47 0.37", "48 0.15", "5 -0.57", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.85", "8 -0.42", "9 -0.73" } }, { 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 { 96, 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 { "14", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 10 19 21 26 27 rings", "5 7 12 13 14 15 rings", "5 8 9 16 20 22 rings", "6 18 23 25 28 30 32 rings", "6 21 26 31 33 34 35 rings" } } }, count { heavy-atom 35, 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 4 } } }