PC-Compounds ::= { { id { id cid 24805857 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 18, 19, 19, 20, 20 }, aid2 { 10, 17, 11, 31, 16, 18, 17, 18, 7, 8, 12, 9, 21, 22, 10, 11, 14, 23, 24, 13, 15, 17, 25, 16, 26, 27, 28, 29, 16, 30, 19, 20, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -9631, 10, -4 }, { -9768, 10, -4 }, { 30767, 10, -4 }, { -28896, 10, -4 }, { 33327, 10, -4 }, { -25271, 10, -4 }, { -33983, 10, -4 }, { -10719, 10, -4 }, { -32834, 10, -4 }, { -3346, 10, -4 }, { -3725, 10, -4 }, { -30979, 10, -4 }, { 10507, 10, -4 }, { -41506, 10, -4 }, { 10163, 10, -4 }, { 17266, 10, -4 }, { -23338, 10, -4 }, { 38016, 10, -4 }, { 52436, 10, -4 }, { 61513, 10, -4 }, { -44504, 10, -4 }, { -31904, 10, -4 }, { -22575, 10, -4 }, { -36248, 10, -4 }, { -41697, 10, -4 }, { 15941, 10, -4 }, { -52018, 10, -4 }, { -40824, 10, -4 }, { -38264, 10, -4 }, { 15558, 10, -4 }, { -3121, 10, -4 }, { 55468, 10, -4 }, { 72092, 10, -4 }, { 58768, 10, -4 } }, y { { -24053, 10, -4 }, { 2395, 10, -3 }, { -401, 10, -4 }, { -3553, 10, -3 }, { 3582, 10, -4 }, { -571, 10, -4 }, { 11627, 10, -4 }, { 13, 10, -4 }, { 20363, 10, -4 }, { -11784, 10, -4 }, { 11797, 10, -4 }, { -12377, 10, -4 }, { -1211, 10, -3 }, { 32795, 10, -4 }, { 11629, 10, -4 }, { -306, 10, -4 }, { -24908, 10, -4 }, { 1729, 10, -4 }, { 1377, 10, -4 }, { 3176, 10, -4 }, { 862, 10, -3 }, { 1721, 10, -3 }, { 23385, 10, -4 }, { 14667, 10, -4 }, { -13228, 10, -4 }, { -21472, 10, -4 }, { 30141, 10, -4 }, { 38814, 10, -4 }, { 39002, 10, -4 }, { 20797, 10, -4 }, { 30761, 10, -4 }, { -351, 10, -4 }, { 2917, 10, -4 }, { 4923, 10, -4 } }, z { { 435, 10, -4 }, { -7892, 10, -4 }, { -8791, 10, -4 }, { 4894, 10, -4 }, { 14122, 10, -4 }, { -1664, 10, -4 }, { -2681, 10, -4 }, { -3612, 10, -4 }, { 9749, 10, -4 }, { -2497, 10, -4 }, { -6543, 10, -4 }, { 1113, 10, -4 }, { -4196, 10, -4 }, { 8509, 10, -4 }, { -8272, 10, -4 }, { -71, 10, -2 }, { 2324, 10, -4 }, { 2998, 10, -4 }, { -265, 10, -4 }, { 937, 10, -3 }, { -3758, 10, -4 }, { -11877, 10, -4 }, { 12004, 10, -4 }, { 18494, 10, -4 }, { 265, 10, -3 }, { -3263, 10, -4 }, { 699, 10, -3 }, { 17627, 10, -4 }, { 96, 10, -4 }, { -10554, 10, -4 }, { -9879, 10, -4 }, { -10528, 10, -4 }, { 6975, 10, -4 }, { 19715, 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 "017A81E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 635724, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35547, 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 { "10319926 262 18341316848321505466", "10411042 1 18050851323317366007", "10493431 412 18339649915168058753", "11132069 177 18336833008857598588", "11315181 36 18188204403608031088", "12107183 9 18120366567593862178", "12236239 1 17458340875170559838", "12390115 104 18200327519240864041", "12616971 3 17167865262395083388", "12633257 1 18336818715649900008", "12788726 201 18046927127404210227", "13140716 1 18265337377015120045", "13214271 11 18342453763943833774", "13544592 145 18055931908819016070", "13583140 156 17561079241670066206", "14178342 30 18409174315560942495", "14420673 8 18192425261471134210", "15042514 8 18334298681868871135", "15209294 21 18271243811629677888", "15295992 7 17703493455477740640", "16945 1 18334582317203322733", "17804303 29 18338797922404876220", "1813 80 16805324362715561782", "200 152 15647040578512071262", "20600515 1 18411990147997846988", "20739085 24 17684954404753263061", "21041028 32 18121227734100771915", "21267235 1 18188214320060374218", "212916 134 18269547252545724153", "21452121 199 17762613293485868843", "22182313 1 18129686143429589647", "22224240 67 18268999696351541385", "23402539 116 18340760537870831767", "23557571 272 18272658960456472782", "23559900 14 18265887145698209116", "25147074 1 17969237791706017468", "2748010 2 18192451679413454111", "2838139 119 16128091131536836608", "3091708 16 8695034143252566131", "312423 11 17750809924508115054", "5104073 3 18337112246188230794", "53917941 68 18339631240750398517", "58807428 26 18189620440849952459", "6992083 37 18114190747934702525", "84936 182 17696756554265903281", "90316 7 17968085409178747980", "9862522 239 17896031036609002229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38224, 10, -2 }, { 971, 10, -2 }, { 312, 10, -2 }, { 99, 10, -2 }, { 1444, 10, -2 }, { 98, 10, -2 }, { -1, 10, -1 }, { -386, 10, -2 }, { -356, 10, -2 }, { -583, 10, -2 }, { -71, 10, -2 }, { 35, 10, -2 }, { -32, 10, -2 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 815167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2099, 10, -1 } } } } }, 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, 27, 8, 20, 32, 17, 25, 12, 6, 29, 9, 18, 15, 16, 22, 30, 5, 21, 2, 11, 23, 31, 26, 28, 13, 4, 7, 3, 14, 24, 10, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.23", "10 0.08", "11 0.08", "12 -0.14", "13 -0.15", "15 -0.15", "16 0.08", "17 0.71", "18 0.71", "19 -0.14", "2 -0.53", "20 -0.3", "25 0.15", "26 0.15", "3 -0.23", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.17", "7 0.14", "8 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "7", "1 14 hydrophobe", "1 2 donor", "1 20 hydrophobe", "1 4 acceptor", "1 5 acceptor", "6 1 6 8 10 12 17 rings", "6 8 10 11 13 15 16 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 6 } } }