PC-Compounds ::= { { id { id cid 68453582 }, 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 { f, f, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 30, 13, 46, 17, 24, 21, 25, 16, 11, 12, 16, 15, 19, 36, 12, 19, 19, 22, 13, 31, 32, 14, 20, 33, 18, 22, 21, 23, 34, 17, 18, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45, 26, 27, 47, 48, 49, 28, 29, 50, 30, 51, 30, 52 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 11, bottom 20, below 33, parity any, type tetrahedral }, tetrahedral { center 15, above 8, top 23, bottom 21, below 34, parity counterclockwise, 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 }, conformers { { x { { 51141, 10, -4 }, { 65182, 10, -4 }, { -29611, 10, -4 }, { 321, 10, -2 }, { -60135, 10, -4 }, { 14917, 10, -4 }, { -3914, 10, -4 }, { -41139, 10, -4 }, { -22808, 10, -4 }, { -19838, 10, -4 }, { -13181, 10, -4 }, { -9457, 10, -4 }, { -17454, 10, -4 }, { -86, 10, -3 }, { -50253, 10, -4 }, { 9747, 10, -4 }, { 18546, 10, -4 }, { 13418, 10, -4 }, { -27238, 10, -4 }, { -69, 10, -2 }, { -63124, 10, -4 }, { -6631, 10, -4 }, { -53015, 10, -4 }, { 40325, 10, -4 }, { -71817, 10, -4 }, { 49935, 10, -4 }, { 39113, 10, -4 }, { 5833, 10, -3 }, { 47506, 10, -4 }, { 57115, 10, -4 }, { -21873, 10, -4 }, { -8588, 10, -4 }, { -19468, 10, -4 }, { -4595, 10, -3 }, { 19667, 10, -4 }, { -44541, 10, -4 }, { -5057, 10, -4 }, { -10339, 10, -4 }, { 2553, 10, -4 }, { -70219, 10, -4 }, { -6779, 10, -3 }, { -673, 10, -4 }, { -57169, 10, -4 }, { -43946, 10, -4 }, { -60213, 10, -4 }, { -3225, 10, -3 }, { -79039, 10, -4 }, { -76343, 10, -4 }, { -68953, 10, -4 }, { 31747, 10, -4 }, { 65809, 10, -4 }, { 46579, 10, -4 } }, y { { -11564, 10, -4 }, { -15989, 10, -4 }, { 34374, 10, -4 }, { 6858, 10, -4 }, { -14742, 10, -4 }, { 27985, 10, -4 }, { 14399, 10, -4 }, { -15055, 10, -4 }, { -488, 10, -4 }, { -24314, 10, -4 }, { 25531, 10, -4 }, { 1231, 10, -4 }, { 26933, 10, -4 }, { -9532, 10, -4 }, { -4181, 10, -4 }, { 16805, 10, -4 }, { 485, 10, -3 }, { -7511, 10, -4 }, { -13208, 10, -4 }, { 34294, 10, -4 }, { -9252, 10, -4 }, { -2213, 10, -3 }, { 2123, 10, -4 }, { 1177, 10, -4 }, { -19676, 10, -4 }, { -8139, 10, -4 }, { 4693, 10, -4 }, { -13939, 10, -4 }, { -1109, 10, -4 }, { -10425, 10, -4 }, { 24014, 10, -4 }, { 34849, 10, -4 }, { 17218, 10, -4 }, { 3317, 10, -4 }, { -16275, 10, -4 }, { -24585, 10, -4 }, { 44308, 10, -4 }, { 357, 10, -2 }, { 28799, 10, -4 }, { -974, 10, -4 }, { -16971, 10, -4 }, { -31123, 10, -4 }, { -5198, 10, -4 }, { 624, 10, -3 }, { 10325, 10, -4 }, { 35099, 10, -4 }, { -11605, 10, -4 }, { -27692, 10, -4 }, { -23731, 10, -4 }, { 12005, 10, -4 }, { -21191, 10, -4 }, { 164, 10, -3 } }, z { { -1955, 10, -3 }, { 25437, 10, -4 }, { 9778, 10, -4 }, { -12024, 10, -4 }, { 16965, 10, -4 }, { -8717, 10, -4 }, { -7063, 10, -4 }, { -4015, 10, -4 }, { -5509, 10, -4 }, { -7185, 10, -4 }, { -5271, 10, -4 }, { -7087, 10, -4 }, { 93, 10, -2 }, { -8753, 10, -4 }, { -2281, 10, -4 }, { -8667, 10, -4 }, { -10422, 10, -4 }, { -10435, 10, -4 }, { -5652, 10, -4 }, { 17439, 10, -4 }, { 418, 10, -3 }, { -8719, 10, -4 }, { -15868, 10, -4 }, { -2719, 10, -4 }, { 23364, 10, -4 }, { -6652, 10, -4 }, { 10726, 10, -4 }, { 2859, 10, -4 }, { 20237, 10, -4 }, { 16303, 10, -4 }, { -11804, 10, -4 }, { -8796, 10, -4 }, { 13927, 10, -4 }, { 4485, 10, -4 }, { -11804, 10, -4 }, { -4606, 10, -4 }, { 13395, 10, -4 }, { 27746, 10, -4 }, { 17727, 10, -4 }, { 5369, 10, -4 }, { -2072, 10, -4 }, { -9956, 10, -4 }, { -2289, 10, -3 }, { -20414, 10, -4 }, { -14921, 10, -4 }, { 19109, 10, -4 }, { 24933, 10, -4 }, { 17447, 10, -4 }, { 33105, 10, -4 }, { 13949, 10, -4 }, { -202, 10, -4 }, { 30702, 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 "041484CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846799, 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 { 50781, 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 { "10319926 262 18058439904028135910", "11456790 92 18337687390750810707", "11646440 116 18272094915719018019", "117089 54 17971753273281389002", "12166972 35 17822018643982430301", "12236239 1 17603300428168214710", "12422481 6 18059870445463987769", "12788726 201 18341342166410241052", "13140716 1 18197775715897964111", "13782708 43 17676769894205771915", "14178342 30 18198346165144177308", "14705955 166 17632569419004104976", "14767858 380 9007062353101959555", "14955137 171 18269283507589649899", "15131766 46 14260483895364087378", "15475509 35 17240758540229145907", "17980427 23 16486977340971540565", "1979834 28 18059586796849204062", "19841028 212 16878491334068831842", "20642791 105 18338794512212211269", "21033648 29 17130970011637834474", "21344244 181 13479130190126767329", "22182313 1 18200315394484488574", "22223350 30 18054785354572936235", "23522609 53 16806472226525662877", "23559900 14 18200880690181143148", "23845131 108 17409946725562669849", "25147074 1 18261406541911486428", "3004659 81 18260833717653684718", "3680242 22 18340207504701146545", "392239 28 17632292380739582249", "4340502 62 14620802621392163911", "465052 167 17894914048632600422", "5104073 3 18126571356427767435", "58260988 647 15936404507548278192", "6004065 56 17773297123666668399", "7226269 152 18413101771369288421", "8863177 126 17532100577796637019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55944, 10, -2 }, { 1589, 10, -2 }, { 323, 10, -2 }, { 199, 10, -2 }, { 34, 10, -1 }, { 313, 10, -2 }, { -115, 10, -2 }, { -1188, 10, -2 }, { -943, 10, -2 }, { 244, 10, -2 }, { -95, 10, -2 }, { -47, 10, -2 }, { -42, 10, -2 }, { 18, 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 { 1192287, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3112, 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, 66, 76, 80, 124, 129, 88, 105, 114, 126, 38, 18, 75, 68, 137, 58, 36, 116, 117, 25, 83, 82, 72, 47, 107, 139, 133, 42, 135, 3, 71, 98, 65, 32, 27, 56, 111, 59, 60, 96, 30, 123, 112, 70, 93, 45, 50, 122, 125, 35, 91, 130, 109, 12, 53, 81, 37, 136, 69, 106, 63, 31, 120, 13, 131, 15, 7, 28, 128, 41, 87, 79, 103, 74, 97, 44, 94, 9, 90, 26, 110, 46, 102, 121, 78, 77, 43, 132, 52, 104, 33, 22, 51, 40, 73, 48, 108, 89, 85, 5, 24, 118, 138, 92, 34, 61, 115, 119, 127, 8, 57, 86, 101, 55, 23, 4, 21, 49, 113, 134, 100, 64, 95, 19, 39, 99, 10, 84, 17, 67, 29, 62, 16, 54, 11, 6, 20, 14, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 -0.62", "11 0.3", "12 0.43", "13 0.28", "14 0.03", "15 0.37", "16 0.62", "17 0.09", "18 -0.18", "19 0.72", "2 -0.19", "21 0.28", "22 0.16", "24 0.08", "25 0.28", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.19", "35 0.15", "36 0.4", "4 -0.16", "42 0.15", "46 0.4", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.48", "8 -0.87", "9 -0.62" } }, { 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 { 8, 10, 0 } }, { 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "4 8 9 10 19 cation", "6 24 26 27 28 29 30 rings", "6 7 12 14 16 17 18 rings", "6 9 10 12 14 19 22 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }