PC-Compounds ::= { { id { id cid 39609 }, 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 }, element { o, o, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 10, 15, 6, 8, 9, 5, 14, 20, 15, 19, 7, 11, 29, 13, 30, 10, 31, 32, 12, 33, 34, 35, 36, 37, 38, 39, 14, 15, 16, 17, 18, 21, 40, 22, 41, 42, 43, 44, 24, 25, 45, 46, 47, 23, 48, 23, 49, 50, 26, 51, 27, 52, 28, 53, 28, 54, 55 }, order { single, single, 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, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 13, below 30, 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 }, conformers { { x { { 31136, 10, -4 }, { -12714, 10, -4 }, { 10476, 10, -4 }, { -34258, 10, -4 }, { -32278, 10, -4 }, { 2456, 10, -3 }, { 31967, 10, -4 }, { 9274, 10, -4 }, { 1882, 10, -4 }, { 17571, 10, -4 }, { 31472, 10, -4 }, { -12414, 10, -4 }, { 46401, 10, -4 }, { -22219, 10, -4 }, { -18775, 10, -4 }, { 56547, 10, -4 }, { 49512, 10, -4 }, { -21109, 10, -4 }, { -42875, 10, -4 }, { -4243, 10, -3 }, { 69812, 10, -4 }, { 62776, 10, -4 }, { 72926, 10, -4 }, { -40486, 10, -4 }, { -55801, 10, -4 }, { -5092, 10, -3 }, { -66235, 10, -4 }, { -63794, 10, -4 }, { 24708, 10, -4 }, { 26898, 10, -4 }, { 12645, 10, -4 }, { -1038, 10, -4 }, { 2947, 10, -4 }, { 4843, 10, -4 }, { 13435, 10, -4 }, { 17568, 10, -4 }, { 32607, 10, -4 }, { 26013, 10, -4 }, { 41427, 10, -4 }, { 54361, 10, -4 }, { 41694, 10, -4 }, { -22018, 10, -4 }, { -11579, 10, -4 }, { -29049, 10, -4 }, { -36324, 10, -4 }, { -46682, 10, -4 }, { -50739, 10, -4 }, { 77715, 10, -4 }, { 65201, 10, -4 }, { 83253, 10, -4 }, { -3068, 10, -3 }, { -58053, 10, -4 }, { -49038, 10, -4 }, { -76246, 10, -4 }, { -71918, 10, -4 } }, y { { 1146, 10, -4 }, { -10935, 10, -4 }, { 6089, 10, -4 }, { 1613, 10, -3 }, { 2267, 10, -4 }, { 532, 10, -3 }, { -4127, 10, -4 }, { 10675, 10, -4 }, { 13784, 10, -4 }, { 1801, 10, -4 }, { 19018, 10, -4 }, { 12702, 10, -4 }, { -6819, 10, -4 }, { 21813, 10, -4 }, { -342, 10, -4 }, { 1486, 10, -4 }, { -176, 10, -2 }, { 36522, 10, -4 }, { -7145, 10, -4 }, { 22549, 10, -4 }, { -99, 10, -3 }, { -20076, 10, -4 }, { -1177, 10, -3 }, { -20472, 10, -4 }, { -3168, 10, -4 }, { -29728, 10, -4 }, { -12424, 10, -4 }, { -25706, 10, -4 }, { 586, 10, -4 }, { -13897, 10, -4 }, { 21072, 10, -4 }, { 10305, 10, -4 }, { 9992, 10, -4 }, { 24319, 10, -4 }, { -8342, 10, -4 }, { 5937, 10, -4 }, { 24111, 10, -4 }, { 25678, 10, -4 }, { 17937, 10, -4 }, { 9963, 10, -4 }, { -24128, 10, -4 }, { 41958, 10, -4 }, { 39332, 10, -4 }, { 3993, 10, -3 }, { 24941, 10, -4 }, { 31869, 10, -4 }, { 16372, 10, -4 }, { 5482, 10, -4 }, { -28465, 10, -4 }, { -13695, 10, -4 }, { -23936, 10, -4 }, { 6981, 10, -4 }, { -40058, 10, -4 }, { -9315, 10, -4 }, { -32914, 10, -4 } }, z { { -17793, 10, -4 }, { 2931, 10, -4 }, { 911, 10, -4 }, { 89, 10, -3 }, { 13, 10, -3 }, { 5368, 10, -4 }, { -4472, 10, -4 }, { -12969, 10, -4 }, { 9834, 10, -4 }, { -22196, 10, -4 }, { 6732, 10, -4 }, { 6133, 10, -4 }, { -625, 10, -4 }, { 5025, 10, -4 }, { 2614, 10, -4 }, { -5376, 10, -4 }, { 7658, 10, -4 }, { 728, 10, -3 }, { 195, 10, -4 }, { -9364, 10, -4 }, { -1842, 10, -4 }, { 11192, 10, -4 }, { 6443, 10, -4 }, { -3301, 10, -4 }, { 3746, 10, -4 }, { -3248, 10, -4 }, { 38, 10, -2 }, { 303, 10, -4 }, { 15279, 10, -4 }, { -4594, 10, -4 }, { -13884, 10, -4 }, { -16632, 10, -4 }, { 20075, 10, -4 }, { 9995, 10, -4 }, { -22785, 10, -4 }, { -32332, 10, -4 }, { -2887, 10, -4 }, { 13479, 10, -4 }, { 11152, 10, -4 }, { -1181, 10, -3 }, { 11446, 10, -4 }, { -2176, 10, -4 }, { 11847, 10, -4 }, { 14009, 10, -4 }, { -1815, 10, -3 }, { -5491, 10, -4 }, { -12856, 10, -4 }, { -5531, 10, -4 }, { 17649, 10, -4 }, { 9199, 10, -4 }, { -64, 10, -2 }, { 6897, 10, -4 }, { -6031, 10, -4 }, { 6644, 10, -4 }, { 35, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00009AB90000001E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 933144, 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 { 35523, 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 { "10 15 17561078129716349314", "10319926 262 18200864110948114592", "10411042 1 18339923835697910641", "10595046 47 18335143081693876544", "10622 236 17896864491886919762", "10670039 82 12396566430080929223", "10939801 23 18270116950457113622", "11135609 99 18337672018435779038", "11524674 6 16774079596449630991", "11646440 116 16415479350859506602", "117089 54 17899987315922870499", "11796584 16 18338795590132217290", "11809386 21 18334292046392215051", "11963148 33 17836920466591762662", "12107698 1 18410856585567913952", "12166972 35 17968097555198425156", "12236239 1 18041000609627882936", "12596602 18 18408601440549640242", "12633257 1 16343419613289856837", "12760667 363 18409450310692179219", "13533116 47 18261957448475467440", "13540713 4 16413532012250098324", "13631057 29 18412261726936637267", "13668630 136 16660365908970844547", "13782708 43 18342174487848057466", "14068700 675 18408887360132115685", "14211702 104 18409737222849995154", "14251751 18 18412262843712653319", "14294032 229 17750788849774520533", "14347329 18 7925640985663332879", "14347332 77 18408885135428577649", "14840074 17 12319739163307428107", "15021287 119 17313395495744453941", "15183329 4 15647049357050742890", "15188451 53 18408318891256397990", "15439362 3 17614554840433621685", "15728490 51 18412260675582434910", "17857418 61 18409451396670090859", "20505436 4 17388534909623107057", "20511986 3 18187635870007194978", "21033648 29 15912183315104166024", "21130935 74 18267297639778000914", "21223535 225 15430306993538151013", "21267235 1 18410296934413204699", "21623969 137 17060062553163227222", "21781051 124 17632307757513760670", "22224240 67 15554727780639734134", "23522609 53 18122940665405594449", "23559900 14 18341602711911410208", "23569914 152 14133506635853238154", "3004659 81 18114457954692393563", "3009799 131 14923945665778670670", "335352 9 18412260641512652141", "34797466 226 17703798037784756652", "3633792 109 17530961397375667549", "397830 11 18200580484904867016", "4015057 19 16950577609381559412", "4058900 60 8213879101483333213", "439807 62 18408604786049822787", "463206 1 18265897033040491963", "465052 167 18131915970933652342", "5104073 3 16844460314858744546", "559249 180 18260545576766280619", "5718773 13 18411416232612902515", "59682541 52 14562795643728228722", "6700243 42 17985298238137340396", "67856867 119 18335707169629443964", "96874 4 18260259755077795850", "9862886 166 18341894082254756945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 1873, 10, -2 }, { 307, 10, -2 }, { 12, 10, -1 }, { 1029, 10, -2 }, { 71, 10, -2 }, { -54, 10, -2 }, { -1434, 10, -2 }, { 209, 10, -2 }, { -449, 10, -2 }, { 59, 10, -2 }, { 99, 10, -2 }, { 2, 10, -1 }, { -94, 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 { 1181673, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3034, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 30, 89, 28, 1, 81, 12, 58, 79, 5, 41, 88, 84, 22, 43, 68, 17, 57, 73, 59, 71, 90, 31, 35, 29, 63, 76, 87, 47, 50, 2, 15, 80, 16, 94, 36, 52, 40, 10, 66, 53, 18, 86, 39, 60, 44, 37, 54, 64, 32, 92, 91, 7, 77, 56, 95, 3, 48, 34, 69, 21, 78, 14, 61, 49, 38, 62, 67, 65, 83, 45, 33, 51, 27, 25, 75, 55, 8, 93, 74, 26, 46, 70, 11, 19, 23, 6, 85, 72, 20, 24, 82, 42, 13, 9, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.56", "10 0.28", "12 -0.12", "13 -0.14", "14 -0.04", "15 0.62", "16 -0.15", "17 -0.15", "18 0.14", "19 0.12", "2 -0.57", "20 0.37", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.81", "4 -0.49", "40 0.15", "41 0.15", "48 0.15", "49 0.15", "5 -0.16", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.27", "7 0.42", "8 0.27", "9 0.41" } }, { 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 { 52, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 4 5 12 14 15 rings", "6 1 3 6 7 8 10 rings", "6 13 16 17 21 22 23 rings", "6 19 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }