PC-Compounds ::= { { id { id cid 60423858 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 15, 11, 21, 17, 23, 19, 24, 18, 8, 18, 31, 11, 12, 9, 25, 26, 20, 27, 28, 11, 14, 16, 13, 21, 29, 30, 17, 32, 18, 33, 34, 22, 35, 19, 22, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 37673, 10, -4 }, { -8585, 10, -4 }, { -29503, 10, -4 }, { -54202, 10, -4 }, { 53965, 10, -4 }, { 34197, 10, -4 }, { 4726, 10, -4 }, { 401, 10, -2 }, { 42833, 10, -4 }, { -19421, 10, -4 }, { -7355, 10, -4 }, { 13759, 10, -4 }, { 28326, 10, -4 }, { -18687, 10, -4 }, { 33173, 10, -4 }, { -31817, 10, -4 }, { -30347, 10, -4 }, { 41683, 10, -4 }, { -42743, 10, -4 }, { 30184, 10, -4 }, { 8425, 10, -4 }, { -43477, 10, -4 }, { -16455, 10, -4 }, { -66454, 10, -4 }, { 49451, 10, -4 }, { 33161, 10, -4 }, { 47629, 10, -4 }, { 49855, 10, -4 }, { 32607, 10, -4 }, { 29585, 10, -4 }, { 24063, 10, -4 }, { -883, 10, -3 }, { 22462, 10, -4 }, { 35493, 10, -4 }, { -33059, 10, -4 }, { 25405, 10, -4 }, { 22942, 10, -4 }, { 32583, 10, -4 }, { 13499, 10, -4 }, { -52745, 10, -4 }, { -11651, 10, -4 }, { -10249, 10, -4 }, { -17668, 10, -4 }, { -7452, 10, -3 }, { -68299, 10, -4 }, { -6692, 10, -3 } }, y { { 2091, 10, -3 }, { 341, 10, -2 }, { -2508, 10, -3 }, { -13333, 10, -4 }, { -5493, 10, -4 }, { -1574, 10, -3 }, { 12077, 10, -4 }, { -27167, 10, -4 }, { -24573, 10, -4 }, { 9147, 10, -4 }, { 17005, 10, -4 }, { 22509, 10, -4 }, { 1925, 10, -3 }, { -4335, 10, -4 }, { 5125, 10, -4 }, { 1504, 10, -3 }, { -11924, 10, -4 }, { -5813, 10, -4 }, { -603, 10, -3 }, { -21421, 10, -4 }, { 35175, 10, -4 }, { 7453, 10, -4 }, { -30334, 10, -4 }, { -6547, 10, -4 }, { -29765, 10, -4 }, { -35553, 10, -4 }, { -33416, 10, -4 }, { -16223, 10, -4 }, { 26259, 10, -4 }, { 9253, 10, -4 }, { -15054, 10, -4 }, { -8464, 10, -4 }, { 3154, 10, -4 }, { 5588, 10, -4 }, { 25394, 10, -4 }, { -12238, 10, -4 }, { -2959, 10, -3 }, { -20075, 10, -4 }, { 44717, 10, -4 }, { 1267, 10, -3 }, { -25505, 10, -4 }, { -29978, 10, -4 }, { -40904, 10, -4 }, { -13847, 10, -4 }, { 1482, 10, -4 }, { -3031, 10, -4 } }, z { { -8983, 10, -4 }, { 1516, 10, -4 }, { -6621, 10, -4 }, { -1664, 10, -4 }, { -11126, 10, -4 }, { -4462, 10, -4 }, { 3982, 10, -4 }, { 2134, 10, -4 }, { 16901, 10, -4 }, { 1328, 10, -4 }, { 2382, 10, -4 }, { 4581, 10, -4 }, { 6409, 10, -4 }, { -2174, 10, -4 }, { -16582, 10, -4 }, { 3814, 10, -4 }, { -319, 10, -3 }, { -10569, 10, -4 }, { -705, 10, -4 }, { 24759, 10, -4 }, { 3429, 10, -4 }, { 2795, 10, -4 }, { -8992, 10, -4 }, { 1037, 10, -4 }, { -2944, 10, -4 }, { 928, 10, -4 }, { 21252, 10, -4 }, { 17987, 10, -4 }, { 13665, 10, -4 }, { 10657, 10, -4 }, { -4441, 10, -4 }, { -4057, 10, -4 }, { -15682, 10, -4 }, { -27273, 10, -4 }, { 684, 10, -3 }, { 2123, 10, -3 }, { 23944, 10, -4 }, { 35355, 10, -4 }, { 3619, 10, -4 }, { 4922, 10, -4 }, { -17571, 10, -4 }, { 28, 10, -4 }, { -11582, 10, -4 }, { -204, 10, -4 }, { -6181, 10, -4 }, { 11401, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0399FEB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 600287, 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 { 40601, 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 { "11186622 123 18266738167629691870", "12107183 9 18200611189658299401", "12553582 1 18342449322937216958", "12633257 1 18200886066926361197", "12788726 201 18337962168966196802", "13533116 47 17916871351948201081", "13631057 29 18341340990248546204", "13692114 37 17837196092377527689", "14790565 3 17549838680807409137", "14866123 147 17984999093796860009", "14931854 50 18188220818783529206", "15183329 4 18412829062837969405", "15324115 91 16443056193084094714", "15403338 16 18187077309168283975", "15537594 2 18263098651261030768", "17492 89 18123193407567539846", "19026451 147 18260261920168191522", "19319366 153 18113338626360405194", "20403669 9 18202013135016835957", "21421861 104 18336256912520974232", "23559900 14 17913770797730039801", "3004659 81 18335707135015867932", "314173 41 18342183309948396844", "3680242 22 18340215080907866915", "4283 87 18411416258746229078", "444735 86 17979344580062040871", "463206 1 18336548325867417370", "474144 1 18114458955847483266", "6433294 58 18342181080955107998", "6823239 73 17988925583184491626", "9709674 26 18054229010152154053" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47404, 10, -2 }, { 1226, 10, -2 }, { 432, 10, -2 }, { 136, 10, -2 }, { 718, 10, -2 }, { 71, 10, -2 }, { -43, 10, -2 }, { -766, 10, -2 }, { 1, 10, 0 }, { -242, 10, -2 }, { -74, 10, -2 }, { -216, 10, -2 }, { -83, 10, -2 }, { -209, 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 { 953875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2818, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 121, 70, 119, 141, 57, 77, 109, 10, 130, 39, 133, 91, 89, 25, 98, 29, 117, 69, 51, 28, 104, 65, 64, 123, 67, 127, 92, 68, 97, 86, 58, 55, 6, 118, 36, 56, 33, 101, 84, 106, 81, 16, 71, 54, 52, 135, 75, 40, 100, 103, 110, 45, 126, 31, 5, 7, 47, 122, 30, 15, 76, 19, 63, 88, 21, 113, 85, 125, 34, 115, 18, 147, 61, 112, 139, 90, 99, 27, 136, 143, 78, 80, 138, 134, 108, 62, 41, 24, 132, 37, 94, 53, 105, 140, 111, 146, 142, 116, 49, 129, 13, 59, 9, 79, 44, 66, 74, 137, 26, 48, 22, 20, 38, 73, 124, 87, 120, 32, 60, 93, 14, 2, 43, 4, 144, 12, 50, 11, 114, 17, 131, 23, 46, 128, 83, 102, 96, 82, 35, 3, 95, 72, 107, 145, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.46", "10 0.05", "11 0.33", "12 0.05", "13 0.41", "14 -0.15", "15 0.29", "16 -0.15", "17 0.08", "18 0.57", "19 0.08", "2 -0.08", "21 -0.11", "22 -0.15", "23 0.28", "24 0.28", "3 -0.36", "31 0.37", "32 0.15", "35 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.57", "6 -0.73", "7 -0.57", "8 0.3" } }, { 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 { 1, 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 { "8", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 11 12 21 rings", "6 10 14 16 17 19 22 rings" } } }, count { heavy-atom 24, 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 2 } } }