PC-Compounds ::= { { id { id cid 56588728 }, 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 }, element { cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 26, 13, 15, 27, 15, 21, 28, 10, 12, 13, 8, 13, 30, 9, 11, 29, 10, 15, 14, 17, 18, 16, 31, 32, 33, 34, 35, 22, 23, 19, 36, 20, 37, 21, 38, 21, 39, 24, 40, 25, 41, 26, 42, 26, 43, 44, 45, 46, 47, 48, 49 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 29, 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 }, conformers { { x { { -51024, 10, -4 }, { -12406, 10, -4 }, { 25598, 10, -4 }, { 22485, 10, -4 }, { 30157, 10, -4 }, { -9951, 10, -4 }, { 9325, 10, -4 }, { 17893, 10, -4 }, { 11334, 10, -4 }, { -1824, 10, -4 }, { 21146, 10, -4 }, { -24541, 10, -4 }, { -4294, 10, -4 }, { -8495, 10, -4 }, { 20423, 10, -4 }, { -31146, 10, -4 }, { 11013, 10, -4 }, { 34306, 10, -4 }, { 14039, 10, -4 }, { 37335, 10, -4 }, { 272, 10, -2 }, { -42768, 10, -4 }, { -25665, 10, -4 }, { -48908, 10, -4 }, { -31804, 10, -4 }, { -43425, 10, -4 }, { 34682, 10, -4 }, { 19315, 10, -4 }, { 26947, 10, -4 }, { 13523, 10, -4 }, { -29111, 10, -4 }, { -26944, 10, -4 }, { -16498, 10, -4 }, { -1532, 10, -4 }, { -12443, 10, -4 }, { 859, 10, -4 }, { 42309, 10, -4 }, { 5707, 10, -4 }, { 47605, 10, -4 }, { -47139, 10, -4 }, { -1713, 10, -3 }, { -57963, 10, -4 }, { -27511, 10, -4 }, { 38165, 10, -4 }, { 43318, 10, -4 }, { 29593, 10, -4 }, { 23467, 10, -4 }, { 11956, 10, -4 }, { 14763, 10, -4 } }, y { { -29837, 10, -4 }, { 10853, 10, -4 }, { 33106, 10, -4 }, { 13115, 10, -4 }, { -43075, 10, -4 }, { 17306, 10, -4 }, { 11029, 10, -4 }, { 10609, 10, -4 }, { 17655, 10, -4 }, { 20689, 10, -4 }, { -361, 10, -3 }, { 19018, 10, -4 }, { 13111, 10, -4 }, { 27865, 10, -4 }, { 20766, 10, -4 }, { 6816, 10, -4 }, { -12337, 10, -4 }, { -8145, 10, -4 }, { -256, 10, -2 }, { -21409, 10, -4 }, { -30136, 10, -4 }, { 8103, 10, -4 }, { -5807, 10, -4 }, { -3231, 10, -4 }, { -17142, 10, -4 }, { -15853, 10, -4 }, { 37591, 10, -4 }, { -51452, 10, -4 }, { 1609, 10, -3 }, { 8455, 10, -4 }, { 20931, 10, -4 }, { 27979, 10, -4 }, { 21834, 10, -4 }, { 29991, 10, -4 }, { 37565, 10, -4 }, { -897, 10, -3 }, { -1465, 10, -4 }, { -31805, 10, -4 }, { -24885, 10, -4 }, { 17882, 10, -4 }, { -7399, 10, -4 }, { -2077, 10, -4 }, { -2693, 10, -3 }, { 47582, 10, -4 }, { 30896, 10, -4 }, { 38184, 10, -4 }, { -61389, 10, -4 }, { -52605, 10, -4 }, { -47972, 10, -4 } }, z { { 15015, 10, -4 }, { -36077, 10, -4 }, { 10851, 10, -4 }, { 22105, 10, -4 }, { 2625, 10, -4 }, { -9213, 10, -4 }, { -21546, 10, -4 }, { -9841, 10, -4 }, { 1689, 10, -4 }, { 1865, 10, -4 }, { -6545, 10, -4 }, { -7924, 10, -4 }, { -21456, 10, -4 }, { 13408, 10, -4 }, { 12896, 10, -4 }, { -2191, 10, -4 }, { -2577, 10, -4 }, { -743, 10, -3 }, { 5, 10, -2 }, { -4352, 10, -4 }, { -387, 10, -4 }, { 5413, 10, -4 }, { -4469, 10, -4 }, { 10742, 10, -4 }, { 86, 10, -3 }, { 8466, 10, -4 }, { 20964, 10, -4 }, { 6609, 10, -4 }, { -12737, 10, -4 }, { -30431, 10, -4 }, { -17679, 10, -4 }, { -2131, 10, -4 }, { 17797, 10, -4 }, { 21583, 10, -4 }, { 10214, 10, -4 }, { -1322, 10, -4 }, { -10498, 10, -4 }, { 3621, 10, -4 }, { -5057, 10, -4 }, { 7246, 10, -4 }, { -10891, 10, -4 }, { 16644, 10, -4 }, { -1127, 10, -4 }, { 18213, 10, -4 }, { 2154, 10, -3 }, { 30633, 10, -4 }, { 859, 10, -3 }, { -1421, 10, -4 }, { 15944, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F79B800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 966304, 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 { 35522, 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 { "11070050 100 17701535345116332288", "114674 6 18265057005919202163", "11578080 2 18188485770478279068", "12160290 23 16550020829320942356", "12403259 327 18128267696626573581", "12506688 2 18338239245490298886", "12633257 1 17775018838637812209", "12788726 201 16975038131042186780", "12892183 10 18200603630526043673", "12969540 37 18408324371539702522", "13140716 1 18268425909615103906", "13383661 66 17837257844995277942", "133893 2 17555973066763316636", "13533116 47 18412269450269198899", "13583140 156 18272644649805498797", "14844126 61 16330149289748526606", "14863182 85 18046358692840465743", "14955137 171 17632024065874910836", "15219462 58 18411973646543552973", "17974551 9 18267037080737685361", "1813 80 17240765142348298941", "19315092 285 17988359381978484787", "1979834 28 18046639068754435715", "20775438 99 17758066620170201183", "20775530 9 18116438037869657443", "21756936 100 17196562730239109728", "23419403 2 18264189366611330796", "23559900 14 18334295362033543349", "3380486 77 17404327104305615280", "35225 105 16968524005446451354", "3737641 26 18265071161904666559", "392239 28 18200875196495958592", "59444896 2 16164122496999354836", "6371380 46 18049719621194426249", "6442390 28 18123471845785957728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55438, 10, -2 }, { 825, 10, -2 }, { 553, 10, -2 }, { 226, 10, -2 }, { 885, 10, -2 }, { 549, 10, -2 }, { -155, 10, -2 }, { 471, 10, -2 }, { 398, 10, -2 }, { -554, 10, -2 }, { 273, 10, -2 }, { -6, 10, -2 }, { -212, 10, -2 }, { 287, 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 { 1169189, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3162, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 5, 23, 1, 15, 9, 25, 2, 16, 14, 13, 22, 21, 18, 10, 12, 24, 3, 26, 20, 19, 11, 8, 7, 4, 17, 6 } } } } }, 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 -0.18", "10 -0.03", "11 -0.14", "12 0.44", "13 0.5", "14 0.14", "15 0.71", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.28", "28 0.28", "3 -0.43", "30 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.36", "6 -0.47", "7 -0.73", "8 0.58", "9 -0.12" } }, { 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 { 66, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 11 17 18 19 20 21 rings", "6 16 22 23 24 25 26 rings", "6 6 7 8 9 10 13 rings" } } }, count { heavy-atom 28, 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 } } }