PC-Compounds ::= { { id { id cid 70680218 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 18, 18, 19, 19, 19 }, aid2 { 10, 11, 9, 27, 13, 18, 15, 17, 18, 35, 11, 14, 15, 15, 17, 29, 10, 12, 20, 13, 21, 12, 22, 23, 24, 25, 26, 16, 28, 17, 19, 33, 34, 30, 31, 32 }, order { single, single, single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 9, above 2, top 12, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 12, below 22, parity clockwise, 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 }, conformers { { x { { 13103, 10, -4 }, { 29654, 10, -4 }, { 27321, 10, -4 }, { -21604, 10, -4 }, { -43391, 10, -4 }, { 17329, 10, -4 }, { -868, 10, -3 }, { -32341, 10, -4 }, { 2499, 10, -3 }, { 25604, 10, -4 }, { 39, 10, -2 }, { 10215, 10, -4 }, { 26939, 10, -4 }, { -8682, 10, -4 }, { -20848, 10, -4 }, { -19699, 10, -4 }, { -32907, 10, -4 }, { 28566, 10, -4 }, { -1947, 10, -3 }, { 3098, 10, -3 }, { 33547, 10, -4 }, { 2609, 10, -4 }, { 7417, 10, -4 }, { 7119, 10, -4 }, { 18754, 10, -4 }, { 36324, 10, -4 }, { 3904, 10, -3 }, { 841, 10, -4 }, { -4122, 10, -3 }, { -25278, 10, -4 }, { -9333, 10, -4 }, { -23774, 10, -4 }, { 37553, 10, -4 }, { 29755, 10, -4 }, { 11183, 10, -4 } }, y { { -6806, 10, -4 }, { -29694, 10, -4 }, { 17152, 10, -4 }, { -27904, 10, -4 }, { 12323, 10, -4 }, { 34549, 10, -4 }, { -8482, 10, -4 }, { -7773, 10, -4 }, { -17487, 10, -4 }, { -6355, 10, -4 }, { -15235, 10, -4 }, { -18578, 10, -4 }, { 748, 10, -3 }, { 5364, 10, -4 }, { -15639, 10, -4 }, { 12861, 10, -4 }, { 603, 10, -3 }, { 30435, 10, -4 }, { 27758, 10, -4 }, { -15527, 10, -4 }, { -7927, 10, -4 }, { -2436, 10, -3 }, { -11215, 10, -4 }, { -2846, 10, -3 }, { 9618, 10, -4 }, { 798, 10, -3 }, { -28458, 10, -4 }, { 10405, 10, -4 }, { -12716, 10, -4 }, { 32347, 10, -4 }, { 31776, 10, -4 }, { 3086, 10, -3 }, { 3124, 10, -3 }, { 3723, 10, -3 }, { 38919, 10, -4 } }, z { { 10209, 10, -4 }, { -1597, 10, -4 }, { 7195, 10, -4 }, { 2718, 10, -4 }, { -1968, 10, -4 }, { -5473, 10, -4 }, { 1829, 10, -4 }, { 386, 10, -4 }, { -7304, 10, -4 }, { 3062, 10, -4 }, { 3133, 10, -4 }, { -10283, 10, -4 }, { -3169, 10, -4 }, { 657, 10, -4 }, { 1723, 10, -4 }, { -623, 10, -4 }, { -819, 10, -4 }, { 2179, 10, -4 }, { -1855, 10, -4 }, { -16247, 10, -4 }, { 10443, 10, -4 }, { 9075, 10, -4 }, { -17914, 10, -4 }, { -13827, 10, -4 }, { -10101, 10, -4 }, { -8823, 10, -4 }, { 627, 10, -4 }, { 875, 10, -4 }, { 286, 10, -4 }, { 6214, 10, -4 }, { -1305, 10, -4 }, { -11431, 10, -4 }, { -4029, 10, -4 }, { 10678, 10, -4 }, { 658, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367E9A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 432838, 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 { 55865, 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 { "10498660 4 18265335203640544068", "10608611 8 18411136922315059043", "10616163 171 18193839464355129553", "10967382 1 18410573942223026601", "12403259 226 18118684314349469375", "13140716 1 18408327704803615651", "13897977 150 18411416258530080973", "14026960 21 18193841667778444776", "14223421 5 18337393836996760165", "14250199 8 18341894048169292829", "14648413 74 18411703170977619018", "14787075 74 16814887106777658914", "15375462 6 18339926033845771670", "16945 1 18410293575416690539", "18186145 218 18126284130267859355", "19591789 44 17619351347533197440", "21501502 16 18341891900596298699", "21524375 3 17912086354742877090", "21618674 68 18340485668316224295", "23227448 37 18410852200643727301", "2334 1 18050567649021409505", "23402539 116 17838325286006548662", "23419403 2 16328294856256946566", "23557571 272 18338528550277169327", "23559900 14 18341608170593030542", "2748010 2 18337681926223139167", "3084891 72 17545881525457472894", "44154327 71 17760933243881797100", "5939293 188 18194674874470816488", "7097593 13 17970041401873432018", "7364860 26 18413389821904155156", "74978 22 18338518530023567691", "7832392 63 17907859505042934481", "9709674 26 18411700989171305279", "9981440 41 18120649395252857256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34583, 10, -2 }, { 613, 10, -2 }, { 393, 10, -2 }, { 78, 10, -2 }, { 267, 10, -2 }, { 192, 10, -2 }, { 3, 10, -2 }, { 12, 10, -1 }, { 17, 10, -2 }, { -22, 10, -1 }, { 3, 10, -1 }, { -29, 10, -2 }, { -1, 10, -1 }, { 59, 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 { 717798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1965, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 23, 28, 9, 12, 21, 30, 10, 7, 19, 4, 24, 26, 11, 15, 6, 29, 13, 20, 22, 31, 14, 5, 32, 16, 18, 25, 8, 2, 27, 3 } } } } }, 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 -0.56", "10 0.28", "11 0.58", "13 0.28", "14 -0.04", "15 0.69", "16 -0.12", "17 0.62", "18 0.56", "19 0.14", "2 -0.68", "27 0.4", "28 0.15", "29 0.37", "3 -0.56", "35 0.4", "4 -0.57", "5 -0.57", "6 -0.68", "7 -0.47", "8 -0.49", "9 0.28" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 8 donor", "5 1 9 10 11 12 rings", "6 7 8 14 15 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }