PC-Compounds ::= { { id { id cid 54644053 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 13, 16, 48, 18, 29, 33, 10, 18, 45, 8, 17, 19, 18, 21, 50, 9, 20, 12, 13, 34, 14, 15, 35, 14, 36, 37, 16, 38, 39, 40, 17, 41, 42, 43, 44, 46, 47, 20, 49, 22, 23, 24, 25, 26, 27, 51, 28, 52, 30, 53, 31, 54, 29, 55, 29, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, 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, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 16, below 38, 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 }, conformers { { x { { 7508, 10, -4 }, { 8405, 10, -4 }, { -36048, 10, -4 }, { -98837, 10, -4 }, { -21067, 10, -4 }, { 39974, 10, -4 }, { -43478, 10, -4 }, { 4619, 10, -3 }, { 56234, 10, -4 }, { -9051, 10, -4 }, { 1177, 10, -3 }, { -5575, 10, -4 }, { 2452, 10, -4 }, { 259, 10, -4 }, { 16796, 10, -4 }, { 13717, 10, -4 }, { 28016, 10, -4 }, { -33896, 10, -4 }, { 45847, 10, -4 }, { 56162, 10, -4 }, { -57547, 10, -4 }, { 65461, 10, -4 }, { -65634, 10, -4 }, { -63335, 10, -4 }, { 61551, 10, -4 }, { 78451, 10, -4 }, { -7951, 10, -3 }, { -7721, 10, -3 }, { -85298, 10, -4 }, { 70631, 10, -4 }, { 87531, 10, -4 }, { 83621, 10, -4 }, { -104093, 10, -4 }, { -1141, 10, -3 }, { 19946, 10, -4 }, { -14383, 10, -4 }, { 1793, 10, -4 }, { -1563, 10, -4 }, { 3663, 10, -4 }, { -7681, 10, -4 }, { 20179, 10, -4 }, { 8629, 10, -4 }, { 21686, 10, -4 }, { 18188, 10, -4 }, { -20137, 10, -4 }, { 25036, 10, -4 }, { 318, 10, -2 }, { 15736, 10, -4 }, { 42285, 10, -4 }, { -40002, 10, -4 }, { -61251, 10, -4 }, { -5774, 10, -3 }, { 51472, 10, -4 }, { 8173, 10, -3 }, { -85759, 10, -4 }, { -81057, 10, -4 }, { 67581, 10, -4 }, { 97649, 10, -4 }, { 9069, 10, -3 }, { -115002, 10, -4 }, { -100972, 10, -4 }, { -101654, 10, -4 } }, y { { 7854, 10, -4 }, { -28145, 10, -4 }, { -12981, 10, -4 }, { -2574, 10, -4 }, { -63, 10, -4 }, { 20045, 10, -4 }, { 266, 10, -3 }, { 24555, 10, -4 }, { 16241, 10, -4 }, { -5487, 10, -4 }, { 14711, 10, -4 }, { 2269, 10, -4 }, { -538, 10, -3 }, { 1598, 10, -3 }, { 28451, 10, -4 }, { -15038, 10, -4 }, { 27312, 10, -4 }, { -4317, 10, -4 }, { 8747, 10, -4 }, { 6504, 10, -4 }, { 1325, 10, -4 }, { -4308, 10, -4 }, { 9198, 10, -4 }, { -7863, 10, -4 }, { -16522, 10, -4 }, { -2661, 10, -4 }, { 7884, 10, -4 }, { -9177, 10, -4 }, { -1305, 10, -4 }, { -27089, 10, -4 }, { -13227, 10, -4 }, { -25442, 10, -4 }, { -12157, 10, -4 }, { -15809, 10, -4 }, { 9147, 10, -4 }, { 3462, 10, -4 }, { -3411, 10, -4 }, { -8683, 10, -4 }, { 20872, 10, -4 }, { 22242, 10, -4 }, { 34103, 10, -4 }, { 34147, 10, -4 }, { -14628, 10, -4 }, { -12752, 10, -4 }, { 767, 10, -3 }, { 21902, 10, -4 }, { 37186, 10, -4 }, { -34136, 10, -4 }, { 3647, 10, -4 }, { 9548, 10, -4 }, { 16396, 10, -4 }, { -14295, 10, -4 }, { -18176, 10, -4 }, { 6781, 10, -4 }, { 14045, 10, -4 }, { -16498, 10, -4 }, { -36609, 10, -4 }, { -11946, 10, -4 }, { -33671, 10, -4 }, { -11837, 10, -4 }, { -22334, 10, -4 }, { -957, 10, -3 } }, z { { 7175, 10, -4 }, { 921, 10, -4 }, { -11092, 10, -4 }, { 2533, 10, -4 }, { 863, 10, -4 }, { 4344, 10, -4 }, { 4758, 10, -4 }, { -6672, 10, -4 }, { -9217, 10, -4 }, { -5141, 10, -4 }, { -462, 10, -3 }, { -17855, 10, -4 }, { 5052, 10, -4 }, { -1458, 10, -3 }, { -364, 10, -4 }, { 1372, 10, -4 }, { 9946, 10, -4 }, { -2649, 10, -4 }, { 9149, 10, -4 }, { 381, 10, -4 }, { 4196, 10, -4 }, { 1071, 10, -4 }, { 12393, 10, -4 }, { -4559, 10, -4 }, { 6557, 10, -4 }, { -3735, 10, -4 }, { 11835, 10, -4 }, { -5117, 10, -4 }, { 3079, 10, -4 }, { 7238, 10, -4 }, { -3054, 10, -4 }, { 2433, 10, -4 }, { -664, 10, -3 }, { -7979, 10, -4 }, { -9323, 10, -4 }, { -24276, 10, -4 }, { -23666, 10, -4 }, { 14725, 10, -4 }, { -23777, 10, -4 }, { -10318, 10, -4 }, { -9129, 10, -4 }, { 4245, 10, -4 }, { 8873, 10, -4 }, { -8342, 10, -4 }, { 7379, 10, -4 }, { 18982, 10, -4 }, { 12805, 10, -4 }, { -1297, 10, -4 }, { 17993, 10, -4 }, { 11383, 10, -4 }, { 19258, 10, -4 }, { -11202, 10, -4 }, { 10284, 10, -4 }, { -802, 10, -3 }, { 18243, 10, -4 }, { -12137, 10, -4 }, { 11484, 10, -4 }, { -6789, 10, -4 }, { 2958, 10, -4 }, { -575, 10, -3 }, { -4057, 10, -4 }, { -17, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341CD5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85432, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55877, 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 { "10190108 129 18261110759939490381", "10299344 5 18413670205648059770", "10580692 12 18412545409542465901", "10666366 153 17458338629129257983", "11409948 35 18260825951794078899", "11638347 137 18335986450235789369", "12013929 2 18334292047083226693", "12089408 11 18202566207558267401", "12107183 9 18202564003369788356", "12144603 126 18130507526888650740", "12522641 24 18412822499811008112", "12592606 108 18412825785223826730", "13008946 267 17902517313289521316", "13165053 371 8070024450071389511", "13673619 4 18040712554930573980", "14216079 64 18409730643344388054", "14347424 109 18059854004545937432", "14675020 138 16343989096241996564", "15183329 4 17988935499636717720", "15198563 99 16515679992518334212", "15289351 153 18341887464496657441", "15301273 46 17385441029630018493", "15419008 145 18131354060062507401", "15461852 350 16226322729841159923", "15840311 113 18113901605987941349", "16120349 18 18410290324658976551", "1754911 235 10809344433998489122", "19301679 30 17916310433967543254", "19315958 150 18262801899524128012", "20105231 36 16515406274589942177", "20157964 124 10303818683589629096", "20554085 129 15195284222416268478", "20771845 140 17275383184112566862", "20812841 46 18411700997972028793", "21150785 3 10881403136085172982", "21591340 7 17846495955176866829", "21781055 127 17274832324924853699", "21895431 317 18271523117975497719", "22899556 56 16915385386414550128", "23569917 315 18263086668983789763", "24893992 56 17989207092863961947", "335352 9 18410859876035076214", "335507 130 17632294575863392343", "3525247 94 18341044225547308975", "437795 160 15985093150886447671", "437795 51 17458344122034227378", "439807 62 18186803565854853270", "4625314 4 18334573569088325855", "5381727 24 17703789237486490359", "6081469 158 18333447647543467365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63074, 10, -2 }, { 3283, 10, -2 }, { 27, 10, -1 }, { 111, 10, -2 }, { 403, 10, -1 }, { 45, 10, -2 }, { 16, 10, -2 }, { -1647, 10, -2 }, { -291, 10, -2 }, { -591, 10, -2 }, { -2, 10, -1 }, { 53, 10, -2 }, { 26, 10, -2 }, { -173, 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 { 1341649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3491, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 12, 99, 19, 92, 80, 79, 58, 74, 55, 82, 53, 68, 88, 70, 5, 84, 43, 108, 107, 109, 86, 81, 93, 39, 91, 44, 59, 100, 17, 103, 77, 13, 95, 94, 69, 14, 83, 64, 71, 56, 34, 29, 63, 75, 9, 25, 7, 15, 90, 40, 66, 67, 30, 3, 105, 111, 85, 98, 48, 54, 104, 47, 61, 4, 22, 50, 57, 102, 27, 41, 31, 87, 65, 72, 2, 96, 46, 110, 16, 23, 38, 45, 52, 36, 11, 6, 97, 89, 32, 18, 28, 51, 21, 49, 101, 78, 33, 73, 37, 62, 8, 60, 76, 26, 42, 20, 35, 106, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 0.3", "11 0.28", "13 0.28", "16 0.28", "17 0.26", "18 0.69", "19 -0.3", "2 -0.68", "20 0.17", "21 0.12", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "45 0.37", "48 0.4", "49 0.15", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.31", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { 112, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 8 9 19 20 rings", "6 1 10 11 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, 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 3 } } }