PC-Compounds ::= { { id { id cid 40785833 }, 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 { o, o, o, o, o, 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, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 12, 16, 22, 15, 50, 27, 32, 27, 7, 8, 9, 34, 10, 13, 35, 11, 36, 37, 12, 38, 39, 14, 15, 40, 41, 42, 43, 20, 21, 16, 18, 17, 19, 19, 23, 22, 27, 24, 25, 44, 26, 45, 29, 30, 46, 31, 47, 28, 48, 28, 49, 51, 52, 53, 54, 31, 55, 56, 33, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 13, bottom 10, below 35, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -34349, 10, -4 }, { 27289, 10, -4 }, { 6866, 10, -4 }, { -15148, 10, -4 }, { -13696, 10, -4 }, { -17175, 10, -4 }, { -10415, 10, -4 }, { -13315, 10, -4 }, { -32196, 10, -4 }, { 4276, 10, -4 }, { -20181, 10, -4 }, { -3809, 10, -3 }, { -13672, 10, -4 }, { 9966, 10, -4 }, { 1258, 10, -3 }, { 23695, 10, -4 }, { 26431, 10, -4 }, { 5058, 10, -4 }, { 32319, 10, -4 }, { -13848, 10, -4 }, { -16472, 10, -4 }, { 15952, 10, -4 }, { 34802, 10, -4 }, { 46157, 10, -4 }, { -16823, 10, -4 }, { -19447, 10, -4 }, { -8408, 10, -4 }, { -19623, 10, -4 }, { 17632, 10, -4 }, { 48557, 10, -4 }, { 54206, 10, -4 }, { -2872, 10, -3 }, { -34209, 10, -4 }, { -13844, 10, -4 }, { -15382, 10, -4 }, { -25, 10, -2 }, { -16655, 10, -4 }, { -35615, 10, -4 }, { -35068, 10, -4 }, { -18019, 10, -4 }, { -16655, 10, -4 }, { -3494, 10, -3 }, { -49018, 10, -4 }, { -11667, 10, -4 }, { -16572, 10, -4 }, { 31009, 10, -4 }, { 5069, 10, -3 }, { -16956, 10, -4 }, { -21648, 10, -4 }, { 1309, 10, -3 }, { -21943, 10, -4 }, { 18402, 10, -4 }, { 26682, 10, -4 }, { 9123, 10, -4 }, { 54887, 10, -4 }, { 649, 10, -2 }, { -34657, 10, -4 }, { -29058, 10, -4 }, { -28192, 10, -4 }, { -3381, 10, -3 }, { -4457, 10, -3 } }, y { { -1079, 10, -4 }, { -23234, 10, -4 }, { 253, 10, -2 }, { -30503, 10, -4 }, { -22982, 10, -4 }, { 7134, 10, -4 }, { 5901, 10, -4 }, { -4061, 10, -4 }, { 809, 10, -3 }, { 3279, 10, -4 }, { -1689, 10, -4 }, { 9828, 10, -4 }, { 17463, 10, -4 }, { -9009, 10, -4 }, { 13382, 10, -4 }, { -10734, 10, -4 }, { 11509, 10, -4 }, { -21207, 10, -4 }, { -809, 10, -4 }, { 15379, 10, -4 }, { 30107, 10, -4 }, { -29472, 10, -4 }, { 21558, 10, -4 }, { -296, 10, -3 }, { 25941, 10, -4 }, { 40669, 10, -4 }, { -24763, 10, -4 }, { 38586, 10, -4 }, { -43225, 10, -4 }, { 19412, 10, -4 }, { 7212, 10, -4 }, { -34499, 10, -4 }, { -40525, 10, -4 }, { 15769, 10, -4 }, { -2733, 10, -4 }, { -4082, 10, -4 }, { -13425, 10, -4 }, { -1275, 10, -4 }, { 16505, 10, -4 }, { -999, 10, -3 }, { 7518, 10, -4 }, { 19277, 10, -4 }, { 9931, 10, -4 }, { 5588, 10, -4 }, { 32295, 10, -4 }, { 31211, 10, -4 }, { -12413, 10, -4 }, { 2432, 10, -3 }, { 50512, 10, -4 }, { 32576, 10, -4 }, { 46809, 10, -4 }, { -43268, 10, -4 }, { -47835, 10, -4 }, { -49485, 10, -4 }, { 2729, 10, -3 }, { 5642, 10, -4 }, { -25743, 10, -4 }, { -41901, 10, -4 }, { -49132, 10, -4 }, { -33257, 10, -4 }, { -43752, 10, -4 } }, z { { 33119, 10, -4 }, { -6409, 10, -4 }, { 8741, 10, -4 }, { -1992, 10, -4 }, { -237, 10, -2 }, { 12091, 10, -4 }, { -1262, 10, -4 }, { 21471, 10, -4 }, { 10792, 10, -4 }, { 33, 10, -4 }, { 34815, 10, -4 }, { 24688, 10, -4 }, { -10684, 10, -4 }, { -3722, 10, -4 }, { 5129, 10, -4 }, { -2249, 10, -4 }, { 6566, 10, -4 }, { -9085, 10, -4 }, { 2832, 10, -4 }, { -24475, 10, -4 }, { -5505, 10, -4 }, { -10519, 10, -4 }, { 11652, 10, -4 }, { 4164, 10, -4 }, { -33087, 10, -4 }, { -14115, 10, -4 }, { -1252, 10, -3 }, { -27907, 10, -4 }, { -15465, 10, -4 }, { 12973, 10, -4 }, { 9247, 10, -4 }, { -4186, 10, -4 }, { 857, 10, -3 }, { 16579, 10, -4 }, { -5702, 10, -4 }, { 22991, 10, -4 }, { 16953, 10, -4 }, { 6237, 10, -4 }, { 4492, 10, -4 }, { 41614, 10, -4 }, { 39616, 10, -4 }, { 29277, 10, -4 }, { 24084, 10, -4 }, { -28646, 10, -4 }, { 512, 10, -3 }, { 14887, 10, -4 }, { 1303, 10, -4 }, { -43825, 10, -4 }, { -10088, 10, -4 }, { 7175, 10, -4 }, { -34612, 10, -4 }, { -2638, 10, -3 }, { -11384, 10, -4 }, { -12602, 10, -4 }, { 16966, 10, -4 }, { 10322, 10, -4 }, { -7027, 10, -4 }, { -12253, 10, -4 }, { 11669, 10, -4 }, { 1675, 10, -3 }, { 7226, 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 "026E57A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96247, 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 { 55946, 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 { "10165383 225 18126315024105023084", "10190108 129 17980795866728424618", "10688039 33 18045484568290902198", "10721379 63 16167464415489965813", "11227688 84 16760300203176851391", "11421498 54 14639033576817579447", "11513181 2 17345776160612168983", "11578080 2 17684114403897915452", "11582403 64 17391876337658413612", "12156800 1 17197179470119423853", "12160290 23 17627198459669647182", "12422481 6 18270975655362636827", "12788726 201 17754420729442051448", "13140716 1 18201441368197448418", "13583140 156 17749936788080727824", "13911987 19 17476377006199385814", "14713325 29 18191001543592506100", "15324884 4 18045235846634349669", "15420108 30 17977410526223991213", "17980427 23 17902814173001239385", "20600515 1 17407389708207943510", "20739085 24 17976832195796919495", "21756936 100 16917074373639043648", "22182313 1 18192719934317115332", "23419403 2 17977400334160342716", "238 59 17838596886795176964", "3380486 145 18335143132806248865", "350125 39 17985547999333206944", "376196 1 17756949408581355356", "392239 28 17344642662433042795", "4340502 62 17846233145764099635", "469060 322 18189053273091044018", "497634 4 17842839090956593616", "5080951 261 18125974257231164752", "57527293 21 18187376470925230360", "57527295 17 16679776339434509173", "9981440 41 18123719038439493016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6448, 10, -1 }, { 72, 10, -1 }, { 553, 10, -2 }, { 308, 10, -2 }, { 832, 10, -2 }, { 237, 10, -2 }, { -8, 10, -1 }, { -141, 10, -2 }, { -416, 10, -2 }, { -372, 10, -2 }, { 422, 10, -2 }, { -378, 10, -2 }, { -12, 10, -1 }, { 321, 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 { 1422663, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 2, 3, 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 { "40", "1 -0.56", "10 -0.14", "11 0.28", "12 0.28", "13 -0.14", "15 0.08", "16 0.14", "18 -0.09", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.04", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.81", "28 -0.15", "29 0.18", "3 -0.53", "30 -0.15", "31 -0.15", "32 0.28", "34 0.45", "4 -0.43", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.45", "51 0.15", "55 0.15", "56 0.15", "6 -0.96", "7 0.79", "8 0.5", "9 0.5" } }, { 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 { 72, 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 3 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 14 16 18 22 rings", "6 1 6 8 9 11 12 rings", "6 10 14 15 16 17 19 rings", "6 13 20 21 25 26 28 rings", "6 17 19 23 24 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }