PC-Compounds ::= { { id { id cid 24979394 }, 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 }, element { s, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 19, 22, 22, 22, 23, 23, 23, 24, 25, 25, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 16, 18, 20, 25, 20, 28, 35, 24, 26, 27, 19, 22, 24, 21, 23, 27, 26, 27, 51, 21, 52, 53, 13, 14, 36, 37, 15, 38, 39, 16, 40, 41, 16, 17, 18, 42, 20, 21, 26, 28, 43, 44, 29, 45, 46, 25, 47, 48, 49, 50, 30, 31, 32, 54, 33, 55, 34, 56, 34, 57, 58, 59, 60, 61 }, order { single, single, single, single, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 4742, 10, -3 }, { 17848, 10, -4 }, { 17552, 10, -4 }, { -8569, 10, -4 }, { 6977, 10, -4 }, { -20097, 10, -4 }, { -47298, 10, -4 }, { -149, 10, -2 }, { -37403, 10, -4 }, { -33718, 10, -4 }, { -26813, 10, -4 }, { 82948, 10, -4 }, { 72471, 10, -4 }, { 75565, 10, -4 }, { 59624, 10, -4 }, { 61468, 10, -4 }, { 46095, 10, -4 }, { 38208, 10, -4 }, { -23175, 10, -4 }, { 23518, 10, -4 }, { -29045, 10, -4 }, { -21146, 10, -4 }, { -43727, 10, -4 }, { -1055, 10, -4 }, { 383, 10, -3 }, { -25376, 10, -4 }, { -40017, 10, -4 }, { -21731, 10, -4 }, { -34092, 10, -4 }, { -31439, 10, -4 }, { -27796, 10, -4 }, { -22489, 10, -4 }, { -18847, 10, -4 }, { -16192, 10, -4 }, { -8598, 10, -4 }, { 91764, 10, -4 }, { 8637, 10, -3 }, { 73272, 10, -4 }, { 73823, 10, -4 }, { 77294, 10, -4 }, { 78807, 10, -4 }, { 42318, 10, -4 }, { -31176, 10, -4 }, { -15055, 10, -4 }, { -52034, 10, -4 }, { -48428, 10, -4 }, { -926, 10, -4 }, { 1392, 10, -4 }, { -2806, 10, -3 }, { -26077, 10, -4 }, { -35446, 10, -4 }, { -20785, 10, -4 }, { -31949, 10, -4 }, { -3633, 10, -3 }, { -29777, 10, -4 }, { -2044, 10, -3 }, { -13956, 10, -4 }, { -923, 10, -3 }, { -12773, 10, -4 }, { -14302, 10, -4 }, { 1734, 10, -4 } }, y { { -16856, 10, -4 }, { 5876, 10, -4 }, { -12047, 10, -4 }, { 489, 10, -2 }, { 25627, 10, -4 }, { 27182, 10, -4 }, { -9255, 10, -4 }, { 21416, 10, -4 }, { -5658, 10, -4 }, { 8842, 10, -4 }, { -1295, 10, -4 }, { -334, 10, -3 }, { 4169, 10, -4 }, { -15476, 10, -4 }, { -369, 10, -4 }, { -11083, 10, -4 }, { 3493, 10, -4 }, { -4705, 10, -4 }, { 13195, 10, -4 }, { -4255, 10, -4 }, { 2161, 10, -4 }, { 32321, 10, -4 }, { -17586, 10, -4 }, { 1895, 10, -3 }, { 7333, 10, -4 }, { 17188, 10, -4 }, { -2586, 10, -4 }, { 45134, 10, -4 }, { -29042, 10, -4 }, { -34692, 10, -4 }, { -34039, 10, -4 }, { -45337, 10, -4 }, { -44683, 10, -4 }, { -50333, 10, -4 }, { 6085, 10, -3 }, { -6401, 10, -4 }, { 3399, 10, -4 }, { 973, 10, -4 }, { 15002, 10, -4 }, { -24573, 10, -4 }, { -17045, 10, -4 }, { 11698, 10, -4 }, { 29355, 10, -4 }, { 34004, 10, -4 }, { -20842, 10, -4 }, { -15029, 10, -4 }, { -1915, 10, -4 }, { 9283, 10, -4 }, { 43942, 10, -4 }, { 5307, 10, -3 }, { 1128, 10, -3 }, { 4534, 10, -4 }, { -877, 10, -3 }, { -30995, 10, -4 }, { -29845, 10, -4 }, { -49751, 10, -4 }, { -48585, 10, -4 }, { -58626, 10, -4 }, { 69138, 10, -4 }, { 59452, 10, -4 }, { 63279, 10, -4 } }, z { { 12078, 10, -4 }, { -1184, 10, -4 }, { 13261, 10, -4 }, { -3808, 10, -4 }, { -15053, 10, -4 }, { 17953, 10, -4 }, { 22877, 10, -4 }, { -8174, 10, -4 }, { 202, 10, -3 }, { 20252, 10, -4 }, { -19377, 10, -4 }, { -24, 10, -3 }, { -9062, 10, -4 }, { 6224, 10, -4 }, { -3212, 10, -4 }, { 5086, 10, -4 }, { -4036, 10, -4 }, { 3884, 10, -4 }, { -996, 10, -4 }, { 5993, 10, -4 }, { -6195, 10, -4 }, { -15757, 10, -4 }, { -365, 10, -3 }, { -8483, 10, -4 }, { 21, 10, -4 }, { 13139, 10, -4 }, { 15478, 10, -4 }, { -7642, 10, -4 }, { -4805, 10, -4 }, { -17279, 10, -4 }, { 6595, 10, -4 }, { -18353, 10, -4 }, { 552, 10, -3 }, { -6954, 10, -4 }, { 3881, 10, -4 }, { -5958, 10, -4 }, { 7726, 10, -4 }, { -19504, 10, -4 }, { -8456, 10, -4 }, { 385, 10, -4 }, { 16547, 10, -4 }, { -9999, 10, -4 }, { -19035, 10, -4 }, { -24717, 10, -4 }, { 2738, 10, -4 }, { -13225, 10, -4 }, { -3397, 10, -4 }, { 10513, 10, -4 }, { 1207, 10, -4 }, { -13836, 10, -4 }, { 29965, 10, -4 }, { -25059, 10, -4 }, { -23781, 10, -4 }, { -26249, 10, -4 }, { 16412, 10, -4 }, { -28062, 10, -4 }, { 14399, 10, -4 }, { -7789, 10, -4 }, { -1918, 10, -4 }, { 13115, 10, -4 }, { 6501, 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 "017D27C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1190484, 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 { 61078, 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 { "10290309 65 17908431246852602144", "10319688 45 18410572911657813396", "10462674 125 16048386709554694878", "10462674 296 17909539907346950438", "10483366 6 18265308696167699031", "10622 236 17767396147587311591", "10815517 723 18411141359354301658", "10816530 145 18202006499598890816", "11056379 131 18338797815057327636", "11069576 57 17045120461036506079", "11315621 246 18341620330352015998", "12522641 33 17976248051209002477", "12788726 201 18261941986229530178", "12988421 55 17840880572636738721", "13761468 95 18337386046069140431", "14068700 675 17986948751293430143", "14117953 113 18411979178988587127", "14279260 333 17822003195560930858", "14400156 162 16557370166545777302", "14674994 50 17987498455672816567", "14705955 166 16916241987312338851", "14784336 7 18120949562176257676", "14844126 61 18334858281827202289", "14856354 85 18131636699001027150", "14950920 106 17988927807534797072", "15021287 119 17676207975186822670", "15183329 4 18186515536716533314", "15264996 163 18187641423394848359", "15799311 1 18270976682614154926", "19246450 95 18267888120255323833", "19311894 1 18191303982321699122", "20775530 9 18121770892613233115", "21796203 349 17900577680334718851", "4017518 198 18202003192616562503", "4573279 73 18116720814938286620", "463206 1 18117000081478815107", "50677037 204 18194678396575711850", "6700243 42 18057353689434324516", "9896288 288 18193001421767342864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66899, 10, -2 }, { 1523, 10, -2 }, { 732, 10, -2 }, { 17, 10, -1 }, { 4392, 10, -2 }, { 362, 10, -2 }, { 23, 10, -2 }, { -821, 10, -2 }, { 158, 10, -2 }, { -1107, 10, -2 }, { -209, 10, -2 }, { -195, 10, -2 }, { -18, 10, -2 }, { -169, 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 { 1425983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3728, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 103, 34, 87, 98, 56, 83, 102, 18, 14, 60, 45, 16, 24, 104, 63, 69, 70, 107, 92, 106, 35, 86, 72, 15, 108, 4, 11, 8, 94, 99, 37, 25, 27, 51, 21, 13, 41, 105, 96, 33, 78, 3, 17, 39, 59, 91, 12, 5, 97, 44, 76, 26, 28, 55, 38, 84, 100, 95, 65, 77, 31, 68, 79, 9, 81, 101, 113, 109, 89, 80, 74, 42, 110, 30, 73, 62, 54, 88, 58, 32, 57, 48, 6, 23, 29, 22, 67, 46, 111, 47, 43, 19, 90, 66, 36, 61, 49, 20, 82, 75, 7, 53, 112, 52, 40, 93, 85, 64, 50, 10, 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 { "43", "1 -0.08", "10 -0.49", "11 -0.9", "13 0.18", "14 0.18", "15 -0.18", "16 -0.14", "17 -0.15", "18 -0.05", "19 0.12", "2 -0.43", "20 0.81", "21 0.21", "22 0.3", "23 0.44", "24 0.57", "25 0.34", "26 0.62", "27 0.69", "28 0.28", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.56", "42 0.15", "5 -0.57", "51 0.37", "52 0.4", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.57", "8 -0.47", "9 -0.47" } }, { 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 { 116, 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 { "12", "1 10 donor", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 15 16 17 18 rings", "5 12 13 14 15 16 rings", "6 29 30 31 32 33 34 rings", "6 9 10 19 21 26 27 rings" } } }, count { heavy-atom 35, 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 8 } } }