PC-Compounds ::= { { id { id cid 70087942 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 11, 14, 12, 41, 13, 42, 15, 49, 24, 57, 11, 17, 21, 16, 22, 43, 20, 21, 17, 27, 22, 27, 12, 29, 13, 30, 14, 31, 15, 32, 33, 34, 18, 19, 35, 20, 23, 36, 37, 24, 38, 39, 22, 40, 25, 44, 45, 26, 46, 28, 47, 48, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, 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, single, single } }, stereo { tetrahedral { center 11, above 1, top 6, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 18, bottom 19, below 35, parity any, type tetrahedral }, tetrahedral { center 24, above 5, top 19, bottom 26, below 46, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 42564, 10, -4 }, { 37797, 10, -4 }, { 61022, 10, -4 }, { 54515, 10, -4 }, { -52918, 10, -4 }, { 199, 10, -2 }, { -25985, 10, -4 }, { 2052, 10, -4 }, { 8905, 10, -4 }, { -15381, 10, -4 }, { 34417, 10, -4 }, { 40486, 10, -4 }, { 55226, 10, -4 }, { 54899, 10, -4 }, { 54943, 10, -4 }, { -39377, 10, -4 }, { 9014, 10, -4 }, { -42867, 10, -4 }, { -49012, 10, -4 }, { -1952, 10, -4 }, { 15209, 10, -4 }, { -14515, 10, -4 }, { -42923, 10, -4 }, { -49001, 10, -4 }, { -47026, 10, -4 }, { -58696, 10, -4 }, { -3787, 10, -4 }, { -47509, 10, -4 }, { 34657, 10, -4 }, { 36685, 10, -4 }, { 60983, 10, -4 }, { 63027, 10, -4 }, { 46173, 10, -4 }, { 64017, 10, -4 }, { -39901, 10, -4 }, { -35812, 10, -4 }, { -52775, 10, -4 }, { -59188, 10, -4 }, { -4688, 10, -3 }, { 21779, 10, -4 }, { 42897, 10, -4 }, { 70342, 10, -4 }, { -24868, 10, -4 }, { -32993, 10, -4 }, { -49951, 10, -4 }, { -38907, 10, -4 }, { -39934, 10, -4 }, { -56893, 10, -4 }, { 54581, 10, -4 }, { -68967, 10, -4 }, { -58659, 10, -4 }, { -56042, 10, -4 }, { -4858, 10, -4 }, { -37716, 10, -4 }, { -54778, 10, -4 }, { -50437, 10, -4 }, { -52666, 10, -4 } }, y { { -11987, 10, -4 }, { 21375, 10, -4 }, { 6789, 10, -4 }, { -18718, 10, -4 }, { -26652, 10, -4 }, { -3336, 10, -4 }, { -3457, 10, -4 }, { -749, 10, -3 }, { 3838, 10, -4 }, { 3328, 10, -4 }, { -2141, 10, -4 }, { 11383, 10, -4 }, { 8024, 10, -4 }, { -5824, 10, -4 }, { -5426, 10, -4 }, { -1481, 10, -4 }, { -532, 10, -4 }, { 13488, 10, -4 }, { -10057, 10, -4 }, { -317, 10, -3 }, { -7478, 10, -4 }, { -1085, 10, -4 }, { 19232, 10, -4 }, { -2499, 10, -3 }, { 33963, 10, -4 }, { -32688, 10, -4 }, { 5483, 10, -4 }, { 39607, 10, -4 }, { -4179, 10, -4 }, { 14842, 10, -4 }, { 15483, 10, -4 }, { -12255, 10, -4 }, { -178, 10, -4 }, { -593, 10, -4 }, { -4846, 10, -4 }, { 19195, 10, -4 }, { 149, 10, -2 }, { -6274, 10, -4 }, { -8904, 10, -4 }, { -10319, 10, -4 }, { 2927, 10, -3 }, { 4287, 10, -4 }, { -6263, 10, -4 }, { 18261, 10, -4 }, { 13693, 10, -4 }, { -29092, 10, -4 }, { 39799, 10, -4 }, { 35091, 10, -4 }, { -1821, 10, -3 }, { -29146, 10, -4 }, { -43325, 10, -4 }, { -31706, 10, -4 }, { 9013, 10, -4 }, { 38906, 10, -4 }, { 34201, 10, -4 }, { 5015, 10, -3 }, { -36168, 10, -4 } }, z { { 1571, 10, -4 }, { -11166, 10, -4 }, { -13419, 10, -4 }, { 26004, 10, -4 }, { -12987, 10, -4 }, { -1129, 10, -4 }, { 891, 10, -4 }, { 11564, 10, -4 }, { -21565, 10, -4 }, { -1921, 10, -3 }, { -5123, 10, -4 }, { -1534, 10, -4 }, { -44, 10, -3 }, { 5898, 10, -4 }, { 2112, 10, -3 }, { -4358, 10, -4 }, { -8883, 10, -4 }, { -4033, 10, -4 }, { 4081, 10, -4 }, { -83, 10, -3 }, { 11055, 10, -4 }, { -6431, 10, -4 }, { 10196, 10, -4 }, { 605, 10, -4 }, { 10203, 10, -4 }, { 9494, 10, -4 }, { -25886, 10, -4 }, { 24312, 10, -4 }, { -15896, 10, -4 }, { 8156, 10, -4 }, { 5115, 10, -4 }, { 2337, 10, -4 }, { 25035, 10, -4 }, { 2487, 10, -3 }, { -14786, 10, -4 }, { -10189, 10, -4 }, { -8533, 10, -4 }, { 2399, 10, -4 }, { 14785, 10, -4 }, { 1916, 10, -3 }, { -8675, 10, -4 }, { -12216, 10, -4 }, { 10574, 10, -4 }, { 14734, 10, -4 }, { 16514, 10, -4 }, { 1746, 10, -4 }, { 4219, 10, -4 }, { 556, 10, -3 }, { 35714, 10, -4 }, { 8089, 10, -4 }, { 6878, 10, -4 }, { 20063, 10, -4 }, { -36087, 10, -4 }, { 29153, 10, -4 }, { 30458, 10, -4 }, { 24078, 10, -4 }, { -14973, 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 "042D750600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 574181, 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 { 91968, 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 { "10319688 45 17987229127117209479", "105312 117 16773507772856476941", "10912923 1 18260266347883360074", "12107183 9 17979357456299699787", "12236239 1 18040995172257536015", "12403259 118 18202559575058201936", "13583140 156 17703782609655619863", "13782708 43 17531235120617377866", "13862211 1 16950554510852047978", "14068700 675 18265048214780218231", "14341114 328 18336551525264962508", "17844677 252 18342182197314360169", "18222031 100 16226039024747540910", "20028762 73 17968086551867369978", "21033648 29 17203321187247616529", "21130935 74 18335977602561670122", "21814621 53 17917425368338122154", "21859007 373 16844440506896941176", "23081809 10 18040435490742376886", "23522609 53 17969529059841614172", "23559900 14 17915192212581609150", "23569914 152 15581969143238759235", "23569943 247 17169534243209733514", "2838139 119 17130415792625627337", "3663271 9 18335136497150108216", "4144715 1 18199763478570971097", "4340502 62 17846502564789378374", "497634 4 18259701220750863167", "5104073 3 18334289864501408080", "7495541 125 18058729242119034627", "9555976 147 18343017749084477147", "9849439 229 17696768666585913769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52198, 10, -2 }, { 1655, 10, -2 }, { 324, 10, -2 }, { 212, 10, -2 }, { 685, 10, -2 }, { 182, 10, -2 }, { 3, 10, -2 }, { -153, 10, -2 }, { 657, 10, -2 }, { -934, 10, -2 }, { 21, 10, -1 }, { 124, 10, -2 }, { 32, 10, -2 }, { -322, 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 { 1083887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2972, 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, 61, 96, 87, 13, 90, 119, 57, 143, 140, 154, 41, 151, 80, 91, 76, 14, 131, 128, 103, 27, 149, 63, 74, 144, 20, 86, 36, 79, 88, 52, 62, 22, 134, 65, 136, 102, 124, 113, 78, 157, 51, 39, 77, 46, 69, 84, 101, 83, 110, 118, 109, 105, 12, 16, 45, 67, 138, 47, 53, 142, 32, 132, 120, 150, 114, 17, 44, 108, 104, 18, 153, 82, 97, 127, 116, 148, 42, 71, 19, 100, 141, 98, 99, 60, 125, 50, 95, 75, 147, 21, 146, 112, 152, 94, 2, 70, 129, 137, 121, 72, 49, 3, 5, 106, 107, 85, 26, 35, 38, 23, 155, 123, 135, 64, 126, 10, 33, 58, 68, 145, 29, 115, 92, 81, 156, 40, 93, 56, 122, 48, 31, 59, 11, 89, 25, 7, 139, 15, 73, 55, 43, 9, 54, 34, 4, 28, 8, 30, 130, 37, 111, 66, 117, 6, 133, 24 } } } } }, 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 -0.56", "10 -0.62", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.37", "17 0.11", "2 -0.68", "20 0.23", "21 0.04", "22 0.41", "24 0.28", "27 0.47", "3 -0.68", "4 -0.68", "40 0.15", "41 0.4", "42 0.4", "43 0.4", "49 0.4", "5 -0.68", "53 0.15", "57 0.4", "6 0.05", "7 -0.87", "8 -0.57", "9 -0.57" } }, { 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 { "18", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 cation", "1 7 donor", "3 6 8 21 cation", "3 6 9 17 cation", "3 9 10 27 cation", "5 1 11 12 13 14 rings", "5 6 8 17 20 21 rings", "6 9 10 17 20 22 27 rings" } } }, count { heavy-atom 28, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }