PC-Compounds ::= { { id { id cid 70605154 }, 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, 62, 63, 64, 65 }, element { o, o, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 14, 13, 16, 18, 28, 30, 32, 30, 31, 33, 31, 9, 15, 34, 35, 14, 19, 11, 13, 36, 37, 38, 39, 16, 17, 18, 40, 41, 20, 22, 42, 43, 21, 25, 44, 45, 23, 24, 46, 26, 47, 27, 48, 49, 50, 51, 27, 52, 26, 53, 54, 55, 56, 57, 58, 29, 30, 31, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 28, ltop 3, lbottom 30, right 29, rtop 31, rbottom 59, parity same, type planar } }, 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, 62, 63, 64, 65 }, conformers { { x { { 39796, 10, -4 }, { 17529, 10, -4 }, { -25735, 10, -4 }, { -22704, 10, -4 }, { -6201, 10, -4 }, { -63962, 10, -4 }, { -52532, 10, -4 }, { 28776, 10, -4 }, { 27103, 10, -4 }, { 41201, 10, -4 }, { 39498, 10, -4 }, { -4087, 10, -4 }, { 30242, 10, -4 }, { 32669, 10, -4 }, { 4273, 10, -3 }, { 6836, 10, -4 }, { -4158, 10, -4 }, { -14947, 10, -4 }, { 19877, 10, -4 }, { 31009, 10, -4 }, { 6901, 10, -4 }, { 44479, 10, -4 }, { -14885, 10, -4 }, { 18216, 10, -4 }, { -7261, 10, -4 }, { 23783, 10, -4 }, { -3961, 10, -4 }, { -28737, 10, -4 }, { -41237, 10, -4 }, { -17748, 10, -4 }, { -52897, 10, -4 }, { -13276, 10, -4 }, { -76317, 10, -4 }, { 26841, 10, -4 }, { 21178, 10, -4 }, { 50893, 10, -4 }, { 41111, 10, -4 }, { 3008, 10, -3 }, { 47781, 10, -4 }, { 31892, 10, -4 }, { 30911, 10, -4 }, { 5049, 10, -3 }, { 44415, 10, -4 }, { 5575, 10, -4 }, { -11362, 10, -4 }, { 15542, 10, -4 }, { 35419, 10, -4 }, { 15023, 10, -4 }, { 43235, 10, -4 }, { 37158, 10, -4 }, { 54488, 10, -4 }, { -2332, 10, -3 }, { 12609, 10, -4 }, { -17082, 10, -4 }, { -7347, 10, -4 }, { 18, 10, -3 }, { 22545, 10, -4 }, { -396, 10, -3 }, { -43455, 10, -4 }, { -18335, 10, -4 }, { -4857, 10, -4 }, { -9801, 10, -4 }, { -78303, 10, -4 }, { -76038, 10, -4 }, { -84334, 10, -4 } }, y { { 3191, 10, -4 }, { 28922, 10, -4 }, { 8206, 10, -4 }, { -25195, 10, -4 }, { -1355, 10, -3 }, { -9116, 10, -4 }, { 109, 10, -2 }, { -15704, 10, -4 }, { -169, 10, -2 }, { 27008, 10, -4 }, { 15197, 10, -4 }, { 18587, 10, -4 }, { 2753, 10, -3 }, { -7426, 10, -4 }, { -20101, 10, -4 }, { 23321, 10, -4 }, { 1962, 10, -3 }, { 12893, 10, -4 }, { -27638, 10, -4 }, { -8691, 10, -4 }, { 22362, 10, -4 }, { -1854, 10, -3 }, { 11934, 10, -4 }, { -28903, 10, -4 }, { 33763, 10, -4 }, { -19431, 10, -4 }, { 16669, 10, -4 }, { -5176, 10, -4 }, { -996, 10, -3 }, { -14845, 10, -4 }, { -1191, 10, -4 }, { -35401, 10, -4 }, { -2334, 10, -4 }, { -536, 10, -3 }, { -21717, 10, -4 }, { 26319, 10, -4 }, { 36241, 10, -4 }, { 16452, 10, -4 }, { 15084, 10, -4 }, { 36234, 10, -4 }, { 18462, 10, -4 }, { -14243, 10, -4 }, { -30588, 10, -4 }, { 16465, 10, -4 }, { 12681, 10, -4 }, { -35137, 10, -4 }, { -1734, 10, -4 }, { 26217, 10, -4 }, { -8091, 10, -4 }, { -24588, 10, -4 }, { -21784, 10, -4 }, { 7652, 10, -4 }, { -37278, 10, -4 }, { 37052, 10, -4 }, { 34087, 10, -4 }, { 40984, 10, -4 }, { -2046, 10, -3 }, { 16011, 10, -4 }, { -20554, 10, -4 }, { -42671, 10, -4 }, { -31121, 10, -4 }, { -40494, 10, -4 }, { 496, 10, -3 }, { 2552, 10, -4 }, { -9768, 10, -4 } }, z { { -5843, 10, -4 }, { 193, 10, -4 }, { -1052, 10, -4 }, { 10422, 10, -4 }, { -686, 10, -4 }, { -3621, 10, -4 }, { -488, 10, -3 }, { 12601, 10, -4 }, { -2189, 10, -4 }, { -4023, 10, -4 }, { -13436, 10, -4 }, { -752, 10, -4 }, { 6506, 10, -4 }, { -10781, 10, -4 }, { 17227, 10, -4 }, { 6515, 10, -4 }, { -15664, 10, -4 }, { 5896, 10, -4 }, { -7386, 10, -4 }, { -24572, 10, -4 }, { 20431, 10, -4 }, { 3225, 10, -3 }, { 19813, 10, -4 }, { -21179, 10, -4 }, { -20457, 10, -4 }, { -29772, 10, -4 }, { 2708, 10, -3 }, { 373, 10, -4 }, { -586, 10, -4 }, { 3104, 10, -4 }, { -3281, 10, -4 }, { 13874, 10, -4 }, { -6125, 10, -4 }, { 15692, 10, -4 }, { 17763, 10, -4 }, { 1052, 10, -4 }, { -9928, 10, -4 }, { -18915, 10, -4 }, { -20614, 10, -4 }, { 12964, 10, -4 }, { 12635, 10, -4 }, { 12162, 10, -4 }, { 14483, 10, -4 }, { -19615, 10, -4 }, { -20145, 10, -4 }, { -827, 10, -4 }, { -31647, 10, -4 }, { 26521, 10, -4 }, { 35266, 10, -4 }, { 37694, 10, -4 }, { 35265, 10, -4 }, { 25165, 10, -4 }, { -25226, 10, -4 }, { -16889, 10, -4 }, { -31399, 10, -4 }, { -16948, 10, -4 }, { -40513, 10, -4 }, { 37921, 10, -4 }, { 339, 10, -4 }, { 2028, 10, -3 }, { 194, 10, -2 }, { 4838, 10, -4 }, { 1786, 10, -4 }, { -15911, 10, -4 }, { -614, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435596200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 984109, 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 { 45681, 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 { "11513181 2 17272601367959169495", "12156800 1 15952091120241966796", "12166972 35 17822850849641492562", "12788726 201 18201445752704826465", "13402501 40 18410861005041730692", "1361 2 17989490731987680351", "14251757 17 18334858294986144669", "15183329 4 18412546497050419693", "17492 54 18265353853063653364", "19026451 147 18342740680844879850", "1979834 28 17632287969486363346", "20642791 105 17607787418671708971", "20905425 154 18122631818965575658", "21285901 2 18333731316889881045", "21315764 371 16200141140425032158", "23559900 14 18202009793690372460", "27425 322 16807008977126141757", "3380486 77 18114468859503939075", "463206 1 17702944884731857023", "5265222 85 17620483844468544428" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63804, 10, -2 }, { 1099, 10, -2 }, { 434, 10, -2 }, { 27, 10, -1 }, { 1922, 10, -2 }, { 43, 10, -2 }, { -44, 10, -2 }, { -33, 10, -1 }, { 128, 10, -2 }, { -301, 10, -2 }, { 5, 10, -2 }, { -327, 10, -2 }, { -7, 10, -1 }, { -4, 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 { 1325045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 55, 68, 133, 92, 95, 85, 38, 128, 76, 52, 42, 96, 25, 122, 124, 125, 28, 41, 97, 17, 71, 116, 43, 86, 108, 11, 32, 12, 66, 14, 30, 98, 64, 65, 94, 87, 88, 34, 40, 60, 2, 57, 75, 104, 54, 21, 82, 91, 63, 118, 81, 47, 9, 3, 58, 131, 35, 22, 79, 77, 89, 121, 101, 69, 109, 70, 36, 44, 102, 90, 24, 61, 23, 100, 53, 16, 46, 119, 106, 93, 15, 74, 50, 20, 29, 117, 10, 26, 72, 115, 84, 99, 39, 114, 18, 132, 45, 103, 62, 8, 27, 33, 56, 67, 83, 112, 126, 110, 19, 111, 80, 4, 129, 107, 123, 130, 7, 13, 120, 105, 127, 78, 51, 113, 6, 59, 31, 49, 37, 5, 73, 48 } } } } }, 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 -0.36", "11 0.28", "12 -0.14", "13 0.28", "14 0.08", "16 0.08", "17 0.14", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 -0.14", "3 -0.16", "30 0.71", "31 0.71", "32 0.28", "33 0.28", "4 -0.43", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.43", "7 -0.57", "8 0.14", "9 -0.14" } }, { 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 { 15, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 25 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 7 acceptor", "6 12 16 18 21 23 27 rings", "6 9 14 19 20 24 26 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }