PC-Compounds ::= { { id { id cid 65068953 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 16, 13, 37, 13, 7, 10, 11, 15, 17, 7, 8, 12, 13, 22, 23, 9, 24, 25, 10, 26, 27, 28, 29, 14, 15, 30, 31, 32, 33, 34, 35, 36, 17, 18, 19, 20, 38, 21, 39, 21, 40, 41 }, order { single, single, single, single, double, 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, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 14, bottom 15, below 30, 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 }, conformers { { x { { -18455, 10, -4 }, { 39722, 10, -4 }, { 23233, 10, -4 }, { 136, 10, -2 }, { -16008, 10, -4 }, { 27009, 10, -4 }, { 15489, 10, -4 }, { 39925, 10, -4 }, { 37697, 10, -4 }, { 25762, 10, -4 }, { 2188, 10, -4 }, { 23381, 10, -4 }, { 29501, 10, -4 }, { 64, 10, -3 }, { -1051, 10, -3 }, { -30474, 10, -4 }, { -27469, 10, -4 }, { -41751, 10, -4 }, { -3607, 10, -3 }, { -50097, 10, -4 }, { -47314, 10, -4 }, { 17386, 10, -4 }, { 6496, 10, -4 }, { 47927, 10, -4 }, { 43633, 10, -4 }, { 46731, 10, -4 }, { 36105, 10, -4 }, { 28123, 10, -4 }, { 24796, 10, -4 }, { 4234, 10, -4 }, { 2056, 10, -3 }, { 14931, 10, -4 }, { 31728, 10, -4 }, { 981, 10, -4 }, { 8141, 10, -4 }, { -9092, 10, -4 }, { 41508, 10, -4 }, { -43986, 10, -4 }, { -33989, 10, -4 }, { -58879, 10, -4 }, { -5392, 10, -3 } }, y { { -5428, 10, -4 }, { 27529, 10, -4 }, { 24955, 10, -4 }, { -13286, 10, -4 }, { -8922, 10, -4 }, { 7715, 10, -4 }, { 366, 10, -4 }, { -593, 10, -4 }, { -15082, 10, -4 }, { -21311, 10, -4 }, { -19697, 10, -4 }, { 10785, 10, -4 }, { 20841, 10, -4 }, { -33968, 10, -4 }, { -11615, 10, -4 }, { 1598, 10, -4 }, { -1349, 10, -4 }, { 917, 10, -3 }, { 3467, 10, -4 }, { 13814, 10, -4 }, { 11012, 10, -4 }, { 28, 10, -4 }, { 6474, 10, -4 }, { 375, 10, -3 }, { -526, 10, -4 }, { -2093, 10, -3 }, { -15554, 10, -4 }, { -22481, 10, -4 }, { -31321, 10, -4 }, { -206, 10, -2 }, { 1763, 10, -4 }, { 17752, 10, -4 }, { 15405, 10, -4 }, { -34338, 10, -4 }, { -4084, 10, -3 }, { -3808, 10, -3 }, { 36103, 10, -4 }, { 11397, 10, -4 }, { 1337, 10, -4 }, { 19694, 10, -4 }, { 14708, 10, -4 } }, z { { -17844, 10, -4 }, { 1654, 10, -4 }, { -13873, 10, -4 }, { 729, 10, -4 }, { 7593, 10, -4 }, { 2765, 10, -4 }, { -4425, 10, -4 }, { 1827, 10, -4 }, { 6098, 10, -4 }, { -1148, 10, -4 }, { -5802, 10, -4 }, { 17376, 10, -4 }, { -4222, 10, -4 }, { -498, 10, -4 }, { -4018, 10, -4 }, { -767, 10, -3 }, { 5662, 10, -4 }, { -11233, 10, -4 }, { 15769, 10, -4 }, { -1037, 10, -4 }, { 12295, 10, -4 }, { -15253, 10, -4 }, { -3001, 10, -4 }, { 7951, 10, -4 }, { -8517, 10, -4 }, { 4005, 10, -4 }, { 16942, 10, -4 }, { -11808, 10, -4 }, { 3156, 10, -4 }, { -16575, 10, -4 }, { 229, 10, -2 }, { 1793, 10, -3 }, { 22771, 10, -4 }, { 10457, 10, -4 }, { -4543, 10, -4 }, { -3464, 10, -4 }, { -2762, 10, -4 }, { -21621, 10, -4 }, { 26216, 10, -4 }, { -3578, 10, -4 }, { 20089, 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 "03E0DF9900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 430297, 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 { 40723, 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 { "10366900 7 17823707373657670287", "10382601 240 18113887304532516984", "11582403 64 15941699743201420375", "11640471 11 18060697290844940455", "11725454 13 16880161496315335495", "12173636 292 18197777915021615215", "12236239 1 17632286823072895823", "12403259 327 16877657950623566585", "12633257 1 17676759933458635960", "13134695 92 18117268160653431510", "13140716 1 18409168822197719626", "13583140 156 16660904660756357247", "13965767 371 18116975858227834240", "14178342 30 17977090581614639218", "14251764 75 18194976346430635737", "151778 21 18261964032417869324", "15342168 16 18409452522352208893", "15475509 8 17986410905818953958", "1601671 61 18409731734271544518", "1813 80 17196300620774071311", "18186145 218 18342179950993801471", "18785283 64 18333740099881391574", "192875 21 17775001250124171832", "20157964 124 18338513037677995293", "21033648 29 17385995144714432141", "21033650 10 15195021426410596435", "21475661 188 18043526110723132925", "21503847 285 18335703814911156896", "21524375 3 18201997733412058575", "21864079 5 18339082712732693388", "22094290 62 18410570708608531382", "23557571 272 13973959883585275355", "23559900 14 18264209119361422067", "3472631 163 16558739109945635809", "350125 39 18266181810604200070", "4409770 3 15246546375397841143", "474 4 18412542089812372903", "49207404 50 18187662322515767899", "5048184 11 18339643472205314436", "5262128 65 15338282392603887080", "57724786 102 18336557052819398196", "5895379 119 15913057473518005264", "602551 16 15936704712882713043", "6328613 192 18343301509738559048", "633830 44 18131081402542131687", "7808743 9 18049446134513942692", "9971528 1 17845369956190870790", "9981440 41 17269440491167922618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 95, 10, -1 }, { 288, 10, -2 }, { 14, 10, -1 }, { 583, 10, -2 }, { 55, 10, -2 }, { 3, 10, -2 }, { -539, 10, -2 }, { 147, 10, -2 }, { -303, 10, -2 }, { -33, 10, -2 }, { 89, 10, -2 }, { -39, 10, -2 }, { -61, 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 { 874112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2356, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 91, 90, 116, 174, 85, 157, 202, 183, 195, 204, 177, 194, 100, 70, 189, 166, 198, 49, 43, 82, 164, 108, 185, 39, 99, 83, 191, 184, 141, 169, 58, 172, 94, 118, 207, 52, 148, 81, 21, 74, 192, 5, 187, 179, 22, 131, 159, 154, 182, 121, 146, 132, 19, 139, 186, 175, 167, 205, 12, 134, 75, 56, 44, 190, 62, 181, 155, 197, 113, 143, 35, 66, 135, 209, 206, 147, 31, 124, 87, 84, 140, 150, 171, 80, 201, 33, 107, 72, 71, 88, 51, 176, 28, 160, 153, 18, 112, 130, 149, 25, 203, 109, 119, 161, 96, 3, 54, 41, 196, 48, 67, 193, 125, 23, 68, 42, 180, 65, 101, 137, 53, 89, 120, 29, 144, 114, 61, 32, 46, 95, 6, 76, 168, 188, 127, 9, 77, 170, 24, 10, 129, 7, 156, 115, 78, 138, 142, 38, 55, 122, 199, 152, 103, 30, 11, 210, 111, 136, 162, 69, 173, 45, 8, 104, 63, 178, 158, 200, 36, 151, 64, 73, 93, 26, 27, 106, 102, 208, 110, 98, 145, 128, 59, 57, 17, 126, 97, 47, 133, 37, 34, 16, 86, 40, 4, 163, 1, 165, 117, 15, 14, 92, 50, 123, 60, 105, 79, 20, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "10 0.27", "11 0.45", "13 0.66", "15 0.2", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "37 0.5", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "5 -0.57", "6 0.06", "7 0.27" } }, { 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 { 42, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 13 anion", "5 1 5 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }