PC-Compounds ::= { { id { id cid 5280492 }, 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 }, element { o, o, o, o, 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, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 50, 17, 54, 20, 56, 20, 6, 7, 25, 26, 9, 27, 28, 12, 29, 30, 10, 11, 31, 32, 15, 33, 34, 13, 35, 36, 18, 37, 16, 38, 20, 39, 40, 16, 17, 41, 42, 43, 44, 45, 46, 19, 47, 21, 48, 22, 49, 23, 51, 24, 52, 24, 53, 55 }, order { single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 14, below 47, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 38, right 16, rtop 14, rbottom 46, parity same, type planar }, planar { left 18, ltop 11, lbottom 48, right 21, rtop 23, rbottom 51, parity same, type planar }, planar { left 19, ltop 17, lbottom 49, right 22, rtop 52, rbottom 24, parity opposite, type planar }, planar { left 23, ltop 21, lbottom 53, right 24, rtop 55, rbottom 22, parity opposite, 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 }, conformers { { x { { 60865, 10, -4 }, { -32325, 10, -4 }, { 21438, 10, -4 }, { 10879, 10, -4 }, { -43553, 10, -4 }, { -32825, 10, -4 }, { -40263, 10, -4 }, { 47591, 10, -4 }, { -30155, 10, -4 }, { 33946, 10, -4 }, { 47827, 10, -4 }, { -507, 10, -2 }, { 33874, 10, -4 }, { -38689, 10, -4 }, { -20792, 10, -4 }, { -49992, 10, -4 }, { -27735, 10, -4 }, { 44897, 10, -4 }, { -14989, 10, -4 }, { 20815, 10, -4 }, { 33058, 10, -4 }, { -3125, 10, -4 }, { 20889, 10, -4 }, { 9062, 10, -4 }, { -52946, 10, -4 }, { -45463, 10, -4 }, { -35966, 10, -4 }, { -23442, 10, -4 }, { -30334, 10, -4 }, { -39426, 10, -4 }, { 55299, 10, -4 }, { 50494, 10, -4 }, { -39693, 10, -4 }, { -25974, 10, -4 }, { 26246, 10, -4 }, { 31178, 10, -4 }, { 41123, 10, -4 }, { -59306, 10, -4 }, { 35726, 10, -4 }, { 41824, 10, -4 }, { -42967, 10, -4 }, { -34414, 10, -4 }, { -24921, 10, -4 }, { -19254, 10, -4 }, { -11049, 10, -4 }, { -57964, 10, -4 }, { -25746, 10, -4 }, { 53333, 10, -4 }, { -15712, 10, -4 }, { 60687, 10, -4 }, { 32476, 10, -4 }, { -2481, 10, -4 }, { 2131, 10, -3 }, { -4007, 10, -3 }, { 8334, 10, -4 }, { 13048, 10, -4 } }, y { { 15492, 10, -4 }, { 41097, 10, -4 }, { -45197, 10, -4 }, { -25438, 10, -4 }, { -1644, 10, -3 }, { -2681, 10, -3 }, { -6922, 10, -4 }, { -4213, 10, -4 }, { -37493, 10, -4 }, { -10185, 10, -4 }, { 11149, 10, -4 }, { 365, 10, -3 }, { -25459, 10, -4 }, { 20743, 10, -4 }, { -48622, 10, -4 }, { 15984, 10, -4 }, { 27977, 10, -4 }, { 17885, 10, -4 }, { 29474, 10, -4 }, { -31622, 10, -4 }, { 22464, 10, -4 }, { 24918, 10, -4 }, { 21492, 10, -4 }, { 26076, 10, -4 }, { -21676, 10, -4 }, { -10473, 10, -4 }, { -31835, 10, -4 }, { -21627, 10, -4 }, { -2545, 10, -4 }, { -12699, 10, -4 }, { -8221, 10, -4 }, { -7439, 10, -4 }, { -41983, 10, -4 }, { -32705, 10, -4 }, { -6224, 10, -4 }, { -7219, 10, -4 }, { 14915, 10, -4 }, { 1005, 10, -4 }, { -286, 10, -2 }, { -29473, 10, -4 }, { 27549, 10, -4 }, { 12415, 10, -4 }, { -54076, 10, -4 }, { -55736, 10, -4 }, { -4459, 10, -3 }, { 23048, 10, -4 }, { 22753, 10, -4 }, { 18858, 10, -4 }, { 34486, 10, -4 }, { 2519, 10, -3 }, { 2702, 10, -3 }, { 19937, 10, -4 }, { 16838, 10, -4 }, { 40168, 10, -4 }, { 30822, 10, -4 }, { -49274, 10, -4 } }, z { { -9978, 10, -4 }, { -6381, 10, -4 }, { 602, 10, -4 }, { 4258, 10, -4 }, { 4705, 10, -4 }, { 8268, 10, -4 }, { -6861, 10, -4 }, { -6633, 10, -4 }, { -2363, 10, -4 }, { -2972, 10, -4 }, { -6004, 10, -4 }, { -9045, 10, -4 }, { -3794, 10, -4 }, { 4846, 10, -4 }, { 1977, 10, -4 }, { -3822, 10, -4 }, { -3122, 10, -4 }, { 7147, 10, -4 }, { 4713, 10, -4 }, { 709, 10, -4 }, { 11496, 10, -4 }, { 418, 10, -4 }, { 3735, 10, -4 }, { 8102, 10, -4 }, { 2498, 10, -4 }, { 13723, 10, -4 }, { 17506, 10, -4 }, { 10604, 10, -4 }, { -5345, 10, -4 }, { -16152, 10, -4 }, { 81, 10, -4 }, { -16715, 10, -4 }, { -539, 10, -3 }, { -11295, 10, -4 }, { -9695, 10, -4 }, { 7209, 10, -4 }, { -13804, 10, -4 }, { -15128, 10, -4 }, { -14126, 10, -4 }, { 2594, 10, -4 }, { 12331, 10, -4 }, { 10551, 10, -4 }, { 10521, 10, -4 }, { -6195, 10, -4 }, { 4884, 10, -4 }, { -5978, 10, -4 }, { -12562, 10, -4 }, { 13972, 10, -4 }, { 14344, 10, -4 }, { -10728, 10, -4 }, { 21344, 10, -4 }, { -9225, 10, -4 }, { -6055, 10, -4 }, { -12185, 10, -4 }, { 17861, 10, -4 }, { 3631, 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 "005092EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 201231, 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 { 4573, 10, -2 } }, { 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 18410287004068904187", "14251757 5 18409731746760645011", "144659 178 17975136753246220277", "15320467 1 18338797926457536115", "16112460 7 18056769723931668593", "23379529 103 18194684989129458585", "23559900 14 18339915026051048097", "325973 47 18123753041416013103", "4073 2 18342738537313899360", "437795 96 18339077223954659547", "444735 86 18340470236451172725", "463206 1 18411704278820887561", "50150288 127 16700361662174513675", "508706 21 18120649394910666723", "56633871 153 17907024225031930731", "59755656 215 18411133654114277573", "6433294 58 18339642231017541226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1295, 10, -2 }, { 713, 10, -2 }, { 94, 10, -2 }, { 422, 10, -2 }, { 624, 10, -2 }, { -2, 10, -2 }, { -249, 10, -2 }, { 27, 10, -1 }, { -377, 10, -2 }, { -65, 10, -2 }, { 18, 10, -2 }, { -26, 10, -2 }, { 134, 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 { 893804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 88, 34, 80, 63, 62, 21, 68, 92, 42, 31, 72, 87, 46, 27, 85, 29, 54, 59, 98, 90, 95, 96, 57, 101, 86, 11, 8, 32, 77, 23, 89, 35, 73, 64, 26, 51, 39, 94, 82, 76, 53, 100, 49, 84, 33, 16, 67, 74, 28, 43, 6, 24, 52, 13, 50, 66, 78, 12, 91, 65, 83, 99, 22, 45, 15, 14, 70, 47, 75, 60, 55, 44, 69, 38, 37, 2, 40, 17, 10, 97, 93, 71, 9, 7, 81, 56, 61, 36, 5, 30, 41, 25, 19, 18, 58, 3, 79, 20, 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 { "29", "1 -0.68", "11 0.42", "12 -0.29", "13 0.06", "14 0.14", "16 -0.29", "17 0.42", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.65", "38 0.15", "4 -0.57", "46 0.15", "48 0.15", "49 0.15", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.5", "7 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 { 14, 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 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 5 6 7 9 12 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }