PC-Compounds ::= { { id { id cid 54679512 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 9, 35, 10, 11, 6, 10, 15, 11, 13, 29, 7, 12, 9, 14, 9, 10, 11, 17, 22, 16, 20, 21, 18, 23, 24, 25, 26, 19, 27, 28, 18, 30, 31, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 { { -1022, 10, -4 }, { -76, 10, -2 }, { -2421, 10, -3 }, { 13623, 10, -4 }, { -26311, 10, -4 }, { 22265, 10, -4 }, { 17061, 10, -4 }, { -5259, 10, -4 }, { 283, 10, -3 }, { 11, 10, -3 }, { -19556, 10, -4 }, { 35884, 10, -4 }, { -40408, 10, -4 }, { 25604, 10, -4 }, { 19124, 10, -4 }, { -49116, 10, -4 }, { 44208, 10, -4 }, { 3907, 10, -3 }, { -46295, 10, -4 }, { -43116, 10, -4 }, { -41956, 10, -4 }, { 40371, 10, -4 }, { 21936, 10, -4 }, { 11492, 10, -4 }, { 27059, 10, -4 }, { 22981, 10, -4 }, { -59655, 10, -4 }, { -47573, 10, -4 }, { -21376, 10, -4 }, { 54689, 10, -4 }, { 45503, 10, -4 }, { -36091, 10, -4 }, { -47647, 10, -4 }, { -53168, 10, -4 }, { -10432, 10, -4 } }, y { { -22611, 10, -4 }, { 24559, 10, -4 }, { 4966, 10, -4 }, { 16208, 10, -4 }, { -8196, 10, -4 }, { 4875, 10, -4 }, { -7946, 10, -4 }, { 1183, 10, -4 }, { -9537, 10, -4 }, { 1498, 10, -3 }, { -381, 10, -4 }, { 6232, 10, -4 }, { -11197, 10, -4 }, { -19099, 10, -4 }, { 29534, 10, -4 }, { -913, 10, -4 }, { -4921, 10, -4 }, { -17593, 10, -4 }, { -143, 10, -4 }, { -11607, 10, -4 }, { -21162, 10, -4 }, { 15939, 10, -4 }, { -29188, 10, -4 }, { 37289, 10, -4 }, { 31593, 10, -4 }, { 30075, 10, -4 }, { -3517, 10, -4 }, { 9, 10, -1 }, { -11959, 10, -4 }, { -3674, 10, -4 }, { -26311, 10, -4 }, { 3282, 10, -4 }, { -991, 10, -3 }, { 6922, 10, -4 }, { -22767, 10, -4 } }, z { { 6298, 10, -4 }, { 352, 10, -3 }, { 18383, 10, -4 }, { -66, 10, -3 }, { -749, 10, -4 }, { -1673, 10, -4 }, { 681, 10, -4 }, { 503, 10, -3 }, { 4149, 10, -4 }, { 2579, 10, -4 }, { 8394, 10, -4 }, { -4972, 10, -4 }, { 375, 10, -4 }, { -318, 10, -4 }, { -3099, 10, -4 }, { -6743, 10, -4 }, { -5921, 10, -4 }, { -3593, 10, -4 }, { -2168, 10, -3 }, { 10982, 10, -4 }, { -3894, 10, -4 }, { -6884, 10, -4 }, { 1434, 10, -4 }, { -1991, 10, -4 }, { 4153, 10, -4 }, { -13328, 10, -4 }, { -5235, 10, -4 }, { -232, 10, -3 }, { -8795, 10, -4 }, { -8478, 10, -4 }, { -4317, 10, -4 }, { -23664, 10, -4 }, { -26435, 10, -4 }, { -26442, 10, -4 }, { 8705, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034257D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 468875, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35546, 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 { "10967382 1 18337966704673317736", "11471102 20 18408887360437700478", "11796584 16 16370724812498792042", "12236239 1 17918281956773293851", "12553582 1 18338535066042932442", "12730499 353 17894627042397233059", "12892183 10 9295015704089900303", "13134695 92 18130500920353288441", "13140716 1 18121514706751517112", "13760787 5 18262254252142874362", "14251717 144 18410859879939802626", "14576447 43 18272647991168345927", "14911166 2 18335144210726852494", "15848700 24 18413108342806375156", "16752209 62 18262518087578098248", "16945 1 18336844073152223888", "17357779 13 18334290946643366389", "18186145 218 18040711485509454051", "18222031 100 18130784538645085646", "18769570 83 15791724205040243492", "200 152 18202001019119646299", "20645477 70 18337674221188953679", "21029758 11 18411984658976368608", "21267235 1 18340503200452224466", "21637258 2 16343426103391811894", "22112679 90 17560256781287050041", "221357 26 18335971014018157757", "221490 88 18192438691068600907", "22289505 5 18261664900650951701", "22393880 68 18188196693910120095", "2334 1 17689733269240335280", "23402539 116 18341335479251480814", "23402655 69 18410012139089294031", "23419403 2 17843372190570608568", "23493267 7 16370728149144951065", "23557571 272 14189309135926987443", "23559900 14 18339924930587510536", "25 1 18187076252932766075", "2748010 2 17833288780090932632", "2871803 45 18409449150718504774", "3009799 131 18261381231262404900", "34934 24 18338514257190250722", "46194498 28 17822854320296152565", "5281201 14 18186800318432004733", "59682541 52 18267281219816809183", "602551 16 15267059272241424055", "7364860 26 18270407221294854920", "7471813 234 17917706915886073777" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 869, 10, -2 }, { 241, 10, -2 }, { 116, 10, -2 }, { 637, 10, -2 }, { 121, 10, -2 }, { 23, 10, -2 }, { -266, 10, -2 }, { 4, 10, 0 }, { -185, 10, -2 }, { -9, 10, -2 }, { 153, 10, -2 }, { 4, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 770706, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 13, 15, 4, 8, 11, 17, 12, 18, 7, 9, 14, 3, 16, 2, 5, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.53", "10 0.62", "11 0.62", "12 -0.15", "13 0.3", "14 -0.15", "15 0.3", "17 -0.15", "18 -0.15", "2 -0.57", "22 0.15", "23 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "35 0.45", "4 -0.48", "5 -0.73", "6 0.12", "7 0.03", "8 0.03", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 4 6 7 8 9 10 rings", "6 6 7 12 14 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }