PC-Compounds ::= { { id { id cid 65916 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 20, 10, 13, 6, 9, 11, 13, 15, 28, 7, 12, 10, 14, 9, 10, 13, 21, 22, 23, 17, 24, 18, 25, 16, 26, 27, 19, 29, 30, 18, 31, 32, 33, 34, 35, 36, 37, 38 }, 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, 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, 36, 37, 38 }, conformers { { x { { 31572, 10, -4 }, { -14551, 10, -4 }, { -23446, 10, -4 }, { 16123, 10, -4 }, { -30075, 10, -4 }, { 19259, 10, -4 }, { 8838, 10, -4 }, { -7723, 10, -4 }, { 2891, 10, -4 }, { -5296, 10, -4 }, { 27019, 10, -4 }, { 3241, 10, -3 }, { -21043, 10, -4 }, { 11491, 10, -4 }, { -43851, 10, -4 }, { -52699, 10, -4 }, { 35057, 10, -4 }, { 24623, 10, -4 }, { -52759, 10, -4 }, { 4216, 10, -3 }, { 179, 10, -3 }, { 23261, 10, -4 }, { 35286, 10, -4 }, { 41042, 10, -4 }, { 347, 10, -3 }, { -46986, 10, -4 }, { -44513, 10, -4 }, { -27075, 10, -4 }, { -62957, 10, -4 }, { -49407, 10, -4 }, { 45319, 10, -4 }, { 26722, 10, -4 }, { -55831, 10, -4 }, { -42891, 10, -4 }, { -59802, 10, -4 }, { 45192, 10, -4 }, { 50764, 10, -4 }, { 38826, 10, -4 } }, y { { 23656, 10, -4 }, { -17142, 10, -4 }, { 21446, 10, -4 }, { 9163, 10, -4 }, { 4432, 10, -4 }, { -4536, 10, -4 }, { -139, 10, -2 }, { 5231, 10, -4 }, { 13181, 10, -4 }, { -9293, 10, -4 }, { 18687, 10, -4 }, { -9518, 10, -4 }, { 11289, 10, -4 }, { -27564, 10, -4 }, { 8489, 10, -4 }, { 1937, 10, -4 }, { -23155, 10, -4 }, { -32152, 10, -4 }, { -13258, 10, -4 }, { 33006, 10, -4 }, { 23909, 10, -4 }, { 27221, 10, -4 }, { 14677, 10, -4 }, { -3049, 10, -4 }, { -34742, 10, -4 }, { 5586, 10, -4 }, { 1939, 10, -3 }, { -3771, 10, -4 }, { 5602, 10, -4 }, { 487, 10, -3 }, { -26719, 10, -4 }, { -42729, 10, -4 }, { -16555, 10, -4 }, { -17463, 10, -4 }, { -17441, 10, -4 }, { 3648, 10, -3 }, { 28265, 10, -4 }, { 41628, 10, -4 } }, z { { -6955, 10, -4 }, { -1918, 10, -4 }, { 7984, 10, -4 }, { 3603, 10, -4 }, { -6507, 10, -4 }, { 1988, 10, -4 }, { 57, 10, -4 }, { 1517, 10, -4 }, { 3276, 10, -4 }, { -263, 10, -4 }, { 5594, 10, -4 }, { 2193, 10, -4 }, { 1443, 10, -4 }, { -1586, 10, -4 }, { -8144, 10, -4 }, { 2408, 10, -4 }, { 554, 10, -4 }, { -133, 10, -3 }, { 1457, 10, -4 }, { -5372, 10, -4 }, { 4533, 10, -4 }, { 11408, 10, -4 }, { 11563, 10, -4 }, { 3397, 10, -4 }, { -3073, 10, -4 }, { -18224, 10, -4 }, { -7333, 10, -4 }, { -11686, 10, -4 }, { 1187, 10, -4 }, { 12448, 10, -4 }, { 705, 10, -4 }, { -2612, 10, -4 }, { -8519, 10, -4 }, { 3605, 10, -4 }, { 872, 10, -3 }, { -15285, 10, -4 }, { -552, 10, -4 }, { 484, 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 "0001017C00000001" }, { 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 { 523886, 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 { 40619, 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 { "10411042 1 17906170655425776810", "10967382 1 18412540994658860146", "11680986 33 18408046225368381219", "11806522 49 18338796693828243963", "12403259 226 18190454957026775349", "12730499 353 18337399347545471569", "12788726 201 17417824928460232601", "13009979 54 17629487393364197466", "13140716 1 18339631343465590658", "138480 1 18266740186633053404", "14787075 74 18337104696215738675", "14790565 3 17833559272625822849", "15196674 1 18125437514556519674", "15502722 9 18409731759302785477", "16945 1 18339366240993687930", "17134986 127 18263648527682565500", "18785283 64 18334010605790969308", "20645477 70 18335135384510881121", "21267235 1 18198627631467876966", "221490 88 18409731729660124515", "2255824 54 18411699842541247966", "2334 1 18267582588638844338", "23366157 5 18260551074150372264", "23402539 116 17837480861335022334", "23558518 356 18267310833168110057", "23559900 14 18339633435082807227", "23566358 27 18413105065298481567", "2748010 2 18338520858338628906", "3071541 37 18410293635741314020", "312423 11 18130235856541353705", "350125 39 18410575110939395352", "474 4 18408600375028712912", "5104073 3 17984131565741680306", "5312544 6 18410856598315646317", "6025842 7 18410571799092433429", "633830 44 18187633675347543549", "7364860 26 18412822465498807072", "9709674 26 18408605834106440475", "9981440 41 18120366816585699936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38402, 10, -2 }, { 924, 10, -2 }, { 367, 10, -2 }, { 75, 10, -2 }, { 1137, 10, -2 }, { 3, 10, -2 }, { 2, 10, -2 }, { 157, 10, -2 }, { 68, 10, -2 }, { -534, 10, -2 }, { 36, 10, -2 }, { 9, 10, -2 }, { 21, 10, -2 }, { -36, 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 { 805236, 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 { 216, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 18, 21, 16, 22, 11, 15, 9, 19, 10, 23, 14, 20, 17, 4, 12, 13, 5, 7, 3, 24, 2, 6 } } } } }, 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 { "24", "1 -0.56", "10 0.47", "11 0.65", "12 -0.15", "13 0.62", "14 -0.15", "15 0.3", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.28", "21 0.15", "24 0.15", "25 0.15", "28 0.37", "3 -0.57", "31 0.15", "32 0.15", "4 -0.57", "5 -0.73", "6 0.1", "7 0.09", "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 { 6, 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 { "8", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 4 6 7 8 9 10 rings", "6 6 7 12 14 17 18 rings" } } }, count { heavy-atom 20, 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 2 } } }