PC-Compounds ::= { { id { id cid 51360321 }, 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 }, element { o, o, n, n, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39 }, aid2 { 17, 25, 19, 13, 14, 15, 10, 16, 19, 19, 20, 50, 8, 18, 26, 9, 18, 9, 11, 12, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 17, 18, 49, 20, 22, 21, 24, 23, 51, 27, 52, 25, 29, 28, 53, 32, 30, 31, 28, 54, 55, 33, 56, 35, 37, 36, 38, 34, 57, 34, 58, 59, 39, 60, 39, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 17, bottom 18, below 49, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 25163, 10, -4 }, { -42834, 10, -4 }, { -3022, 10, -4 }, { -45169, 10, -4 }, { -63783, 10, -4 }, { 26595, 10, -4 }, { 13652, 10, -4 }, { 29471, 10, -4 }, { 21528, 10, -4 }, { -31433, 10, -4 }, { -23248, 10, -4 }, { -25183, 10, -4 }, { -8458, 10, -4 }, { -1033, 10, -3 }, { 11239, 10, -4 }, { -56238, 10, -4 }, { 19313, 10, -4 }, { 16952, 10, -4 }, { -49605, 10, -4 }, { -6765, 10, -3 }, { 22095, 10, -4 }, { -57018, 10, -4 }, { 30222, 10, -4 }, { -80306, 10, -4 }, { 31816, 10, -4 }, { 3301, 10, -3 }, { -69769, 10, -4 }, { -81285, 10, -4 }, { 36402, 10, -4 }, { 44733, 10, -4 }, { 27721, 10, -4 }, { 392, 10, -2 }, { 43902, 10, -4 }, { 45259, 10, -4 }, { 51169, 10, -4 }, { 34156, 10, -4 }, { 50687, 10, -4 }, { 15163, 10, -4 }, { 45881, 10, -4 }, { -31031, 10, -4 }, { -27134, 10, -4 }, { -24115, 10, -4 }, { -26225, 10, -4 }, { -30456, 10, -4 }, { -3344, 10, -4 }, { -7268, 10, -4 }, { -9371, 10, -4 }, { -6778, 10, -4 }, { 12214, 10, -4 }, { -7013, 10, -3 }, { 187, 10, -2 }, { -48301, 10, -4 }, { -89138, 10, -4 }, { -70852, 10, -4 }, { -91055, 10, -4 }, { 35435, 10, -4 }, { 40211, 10, -4 }, { 48733, 10, -4 }, { 51138, 10, -4 }, { 60317, 10, -4 }, { 30166, 10, -4 }, { 55423, 10, -4 }, { 43462, 10, -4 }, { 5835, 10, -3 }, { 15569, 10, -4 }, { 6508, 10, -4 }, { 13542, 10, -4 }, { 5089, 10, -3 } }, y { { 13669, 10, -4 }, { 14094, 10, -4 }, { 96, 10, -3 }, { 2664, 10, -4 }, { 10242, 10, -4 }, { -20116, 10, -4 }, { -11535, 10, -4 }, { -26763, 10, -4 }, { -2147, 10, -3 }, { -372, 10, -4 }, { 1244, 10, -3 }, { -9348, 10, -4 }, { 9329, 10, -4 }, { -11745, 10, -4 }, { -1504, 10, -4 }, { -743, 10, -4 }, { 11339, 10, -4 }, { -10865, 10, -4 }, { 9582, 10, -4 }, { 3946, 10, -4 }, { 21522, 10, -4 }, { -7431, 10, -4 }, { 30801, 10, -4 }, { 2215, 10, -4 }, { 25516, 10, -4 }, { -22947, 10, -4 }, { -9314, 10, -4 }, { -4544, 10, -4 }, { 43064, 10, -4 }, { -16199, 10, -4 }, { -32532, 10, -4 }, { 31622, 10, -4 }, { 49444, 10, -4 }, { 43806, 10, -4 }, { -19034, 10, -4 }, { -35368, 10, -4 }, { -5864, 10, -4 }, { -39942, 10, -4 }, { -28619, 10, -4 }, { -5771, 10, -4 }, { 18329, 10, -4 }, { 18818, 10, -4 }, { -4944, 10, -4 }, { -18964, 10, -4 }, { 18999, 10, -4 }, { 4427, 10, -4 }, { -17521, 10, -4 }, { -18106, 10, -4 }, { -6622, 10, -4 }, { 14541, 10, -4 }, { 22204, 10, -4 }, { -11166, 10, -4 }, { 5885, 10, -4 }, { -14536, 10, -4 }, { -6165, 10, -4 }, { 47566, 10, -4 }, { 27182, 10, -4 }, { 5893, 10, -3 }, { 48983, 10, -4 }, { -13862, 10, -4 }, { -4279, 10, -3 }, { 2094, 10, -4 }, { -956, 10, -4 }, { -10493, 10, -4 }, { -44193, 10, -4 }, { -33335, 10, -4 }, { -48344, 10, -4 }, { -30825, 10, -4 } }, z { { -9706, 10, -4 }, { 2265, 10, -3 }, { 5636, 10, -4 }, { 1932, 10, -4 }, { 12377, 10, -4 }, { 11609, 10, -4 }, { 26745, 10, -4 }, { 22886, 10, -4 }, { 3211, 10, -3 }, { -1225, 10, -4 }, { -2804, 10, -4 }, { 9458, 10, -4 }, { -5151, 10, -4 }, { 6696, 10, -4 }, { 3506, 10, -4 }, { -5939, 10, -4 }, { 2332, 10, -4 }, { 14053, 10, -4 }, { 13518, 10, -4 }, { 543, 10, -4 }, { 11155, 10, -4 }, { -17976, 10, -4 }, { 4124, 10, -4 }, { -4607, 10, -4 }, { -8645, 10, -4 }, { -381, 10, -4 }, { -2341, 10, -3 }, { -16798, 10, -4 }, { 7136, 10, -4 }, { -3783, 10, -4 }, { -9025, 10, -4 }, { -18765, 10, -4 }, { -2839, 10, -4 }, { -15552, 10, -4 }, { -1583, 10, -3 }, { -21071, 10, -4 }, { 5234, 10, -4 }, { -5722, 10, -4 }, { -24474, 10, -4 }, { -10753, 10, -4 }, { -11206, 10, -4 }, { 6077, 10, -4 }, { 19448, 10, -4 }, { 9769, 10, -4 }, { -5737, 10, -4 }, { -14907, 10, -4 }, { -2585, 10, -4 }, { 14848, 10, -4 }, { -6187, 10, -4 }, { 18992, 10, -4 }, { 21396, 10, -4 }, { -23203, 10, -4 }, { 483, 10, -4 }, { -32883, 10, -4 }, { -21278, 10, -4 }, { 16969, 10, -4 }, { -28596, 10, -4 }, { -638, 10, -4 }, { -23091, 10, -4 }, { -186, 10, -2 }, { -27935, 10, -4 }, { -628, 10, -4 }, { 11769, 10, -4 }, { 11543, 10, -4 }, { 4356, 10, -4 }, { -6565, 10, -4 }, { -12569, 10, -4 }, { -33855, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB24100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 118569, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61105, 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 { "10169797 241 18186798050309736853", "10675989 125 18338807822553413800", "10721379 63 18335420153891142208", "10985338 1 17971161885848112819", "11399939 17 17704071793930147799", "12522641 33 18341894156340554260", "12522641 68 17763469813361210708", "13383668 262 17202484579611476333", "13540713 4 17970364795567375707", "1361 2 18272089357668080927", "14068700 675 17916588605423657762", "14117953 113 18341343254065498756", "15001296 14 18410287043241062047", "15082195 135 18343020016637902343", "15439362 3 18189900988815801652", "15664445 248 18339369544277459698", "15799311 1 17417813976494165375", "18365409 1 17702649107926053238", "20578428 11 18114180864882443269", "21033648 29 16805314506007924285", "21223535 225 17896034335566131449", "21814621 53 10735888287884294207", "22121540 332 17531232946799041542", "23522609 53 17630914710419749017", "23559900 14 18343019973920188651", "24771293 8 18201717315524453418", "249057 25 17917437501815775633", "25223398 141 17059769997793664393", "376196 1 18047193231125414096", "394071 54 18335141990044202793", "44280117 145 16965186503096702298", "46194498 28 18408884022899984812", "53794403 172 18411982489780650511", "57527452 28 17203331066711842342", "5912855 24 18058166314437502895", "70251023 43 18340489958682799121", "9831232 110 18271239410153545391", "9962374 69 18339630192678410959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 756, 10, 0 }, { 1813, 10, -2 }, { 545, 10, -2 }, { 235, 10, -2 }, { 4485, 10, -2 }, { 314, 10, -2 }, { -59, 10, -2 }, { 254, 10, -2 }, { 843, 10, -2 }, { -1469, 10, -2 }, { 19, 10, -1 }, { -54, 10, -2 }, { -128, 10, -2 }, { -157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1689274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 61, 79, 22, 69, 75, 85, 47, 89, 28, 14, 39, 63, 72, 82, 70, 90, 23, 60, 71, 84, 50, 92, 18, 65, 91, 46, 80, 68, 57, 74, 38, 83, 56, 64, 88, 73, 27, 78, 53, 59, 43, 58, 35, 42, 87, 36, 66, 16, 51, 30, 62, 48, 67, 8, 52, 93, 19, 45, 29, 20, 24, 13, 6, 54, 44, 3, 81, 40, 31, 26, 37, 11, 32, 49, 33, 86, 17, 77, 5, 4, 41, 34, 9, 76, 21, 94, 12, 15, 25, 7, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "48", "1 -0.28", "10 0.3", "13 0.27", "14 0.27", "15 0.63", "16 0.12", "17 -0.04", "18 0.01", "19 0.69", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "24 -0.15", "25 0.14", "26 -0.02", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.14", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.14", "38 0.14", "39 -0.15", "4 -0.48", "5 -0.55", "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 0.59", "60 0.15", "61 0.15", "68 0.15", "7 -0.34", "8 -0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "3 6 7 18 cation", "5 1 17 21 23 25 rings", "5 4 5 16 19 20 rings", "5 6 7 8 9 18 rings", "6 16 20 22 24 27 28 rings", "6 23 25 29 32 33 34 rings", "6 26 30 31 35 36 39 rings", "6 3 10 11 12 13 14 rings" } } }, count { heavy-atom 39, 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 2 } } }