PC-Compounds ::= { { id { id cid 1348667 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, 1, 1, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33 }, aid2 { 2, 3, 9, 14, 24, 10, 12, 13, 10, 24, 36, 11, 16, 12, 17, 10, 11, 12, 15, 34, 35, 18, 19, 20, 21, 17, 22, 23, 27, 37, 28, 38, 29, 39, 30, 40, 25, 41, 26, 42, 31, 26, 43, 44, 32, 45, 32, 46, 33, 47, 33, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -13556, 10, -4 }, { -20216, 10, -4 }, { -5725, 10, -4 }, { -20715, 10, -4 }, { 452, 10, -3 }, { -19117, 10, -4 }, { 1928, 10, -3 }, { 27985, 10, -4 }, { -3192, 10, -4 }, { -6786, 10, -4 }, { 10756, 10, -4 }, { 15263, 10, -4 }, { 5095, 10, -4 }, { -25708, 10, -4 }, { 3092, 10, -4 }, { 32105, 10, -4 }, { 36418, 10, -4 }, { -23136, 10, -4 }, { -37506, 10, -4 }, { -9735, 10, -4 }, { 14101, 10, -4 }, { 41492, 10, -4 }, { 49909, 10, -4 }, { -25354, 10, -4 }, { 54972, 10, -4 }, { 59198, 10, -4 }, { -32709, 10, -4 }, { -4708, 10, -3 }, { -11589, 10, -4 }, { 12246, 10, -4 }, { -39026, 10, -4 }, { -44681, 10, -4 }, { -599, 10, -4 }, { -2415, 10, -4 }, { 14798, 10, -4 }, { -24687, 10, -4 }, { -13848, 10, -4 }, { -39636, 10, -4 }, { -18379, 10, -4 }, { 24161, 10, -4 }, { 38347, 10, -4 }, { 53404, 10, -4 }, { 62102, 10, -4 }, { 6967, 10, -3 }, { -30835, 10, -4 }, { -56412, 10, -4 }, { -21588, 10, -4 }, { 20804, 10, -4 }, { -39931, 10, -4 }, { -4073, 10, -3 }, { -46577, 10, -4 }, { -52136, 10, -4 }, { -2043, 10, -4 } }, y { { -24498, 10, -4 }, { -25521, 10, -4 }, { -3563, 10, -3 }, { 3859, 10, -4 }, { 9596, 10, -4 }, { 6873, 10, -4 }, { -20735, 10, -4 }, { 5993, 10, -4 }, { -11029, 10, -4 }, { 1795, 10, -4 }, { -10926, 10, -4 }, { 1934, 10, -4 }, { 23692, 10, -4 }, { -20616, 10, -4 }, { 32217, 10, -4 }, { -17021, 10, -4 }, { -3756, 10, -4 }, { -23736, 10, -4 }, { -14551, 10, -4 }, { 36128, 10, -4 }, { 36057, 10, -4 }, { -2656, 10, -3 }, { -698, 10, -4 }, { 7662, 10, -4 }, { -23346, 10, -4 }, { -10361, 10, -4 }, { -20682, 10, -4 }, { -115, 10, -2 }, { 44029, 10, -4 }, { 43959, 10, -4 }, { 13991, 10, -4 }, { -14566, 10, -4 }, { 47945, 10, -4 }, { 25923, 10, -4 }, { 25774, 10, -4 }, { 9625, 10, -4 }, { -28418, 10, -4 }, { -12212, 10, -4 }, { 33277, 10, -4 }, { 3307, 10, -3 }, { -36808, 10, -4 }, { 9452, 10, -4 }, { -30971, 10, -4 }, { -7719, 10, -4 }, { -23049, 10, -4 }, { -6761, 10, -4 }, { 47157, 10, -4 }, { 4702, 10, -3 }, { 20637, 10, -4 }, { 19879, 10, -4 }, { 612, 10, -3 }, { -1219, 10, -3 }, { 54106, 10, -4 } }, z { { 485, 10, -3 }, { 17788, 10, -4 }, { -437, 10, -4 }, { 36552, 10, -4 }, { 9913, 10, -4 }, { 13167, 10, -4 }, { 32, 10, -3 }, { 5185, 10, -4 }, { 632, 10, -3 }, { 9937, 10, -4 }, { 4043, 10, -4 }, { 6334, 10, -4 }, { 13143, 10, -4 }, { -7436, 10, -4 }, { 906, 10, -4 }, { -924, 10, -4 }, { 1489, 10, -4 }, { -20656, 10, -4 }, { -3542, 10, -4 }, { -2686, 10, -4 }, { -6634, 10, -4 }, { -4732, 10, -4 }, { -27, 10, -4 }, { 25851, 10, -4 }, { -6208, 10, -4 }, { -3846, 10, -4 }, { -30331, 10, -4 }, { -13217, 10, -4 }, { -14031, 10, -4 }, { -17978, 10, -4 }, { 25176, 10, -4 }, { -26612, 10, -4 }, { -21676, 10, -4 }, { 20807, 10, -4 }, { 17817, 10, -4 }, { 5113, 10, -4 }, { -2376, 10, -3 }, { 6831, 10, -4 }, { 3227, 10, -4 }, { -384, 10, -3 }, { -663, 10, -3 }, { 1785, 10, -4 }, { -9191, 10, -4 }, { -496, 10, -3 }, { -40764, 10, -4 }, { -10317, 10, -4 }, { -16895, 10, -4 }, { -23924, 10, -4 }, { 1654, 10, -3 }, { 34233, 10, -4 }, { 24473, 10, -4 }, { -34145, 10, -4 }, { -30504, 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 "0014943B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1017574, 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 { 56013, 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 { "11045515 52 18411128139323203934", "11115154 58 17702363209401565559", "11445158 3 18046371848600223439", "11477941 20 18190765093407072908", "11578080 2 17242743236427456605", "12156800 1 17472645379429006521", "12160290 23 18194956336525209080", "12788726 201 18190161426451651478", "133893 2 18046922746469022712", "13690498 29 18054528928241453478", "140371 6 18196372752373293130", "14068700 675 17632004342783765435", "14289585 56 18190171305288064661", "14400156 96 17181121215320396787", "14508225 48 18410289220873467708", "14674994 50 18200589173265562333", "15160629 57 17247509697224610532", "15210252 30 18188471554072478548", "15420108 30 17413040785731757323", "15439362 3 18120923173654039205", "16628084 112 18121499050974211439", "16988056 13 18121471778226697213", "18603816 31 14904794161666681878", "21304303 282 16880455001094787536", "21641784 216 18336557049325661412", "21860390 5 17977357732405932908", "23559900 14 18125990809608167138", "26353 1 18338505426310079780", "376196 1 16745931780824461964", "4066623 53 17978186609422604070", "4353968 344 18411421701545700412", "4394409 98 17393616100879403812", "4403749 210 11708610316582737535", "46194498 28 17758092067297366247", "5080951 261 17629175153927752454", "5081480 168 18266721632305757405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64544, 10, -2 }, { 895, 10, -2 }, { 604, 10, -2 }, { 267, 10, -2 }, { 846, 10, -2 }, { 829, 10, -2 }, { 6, 10, -1 }, { -872, 10, -2 }, { -287, 10, -2 }, { -27, 10, -2 }, { -408, 10, -2 }, { -446, 10, -2 }, { 61, 10, -2 }, { -183, 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 { 1429763, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3467, 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, 94, 32, 35, 33, 13, 77, 29, 91, 39, 50, 83, 21, 82, 34, 88, 49, 86, 99, 71, 81, 17, 3, 70, 30, 51, 31, 11, 67, 37, 25, 62, 79, 43, 47, 38, 78, 66, 75, 90, 36, 97, 64, 59, 92, 80, 102, 45, 105, 24, 23, 54, 40, 18, 61, 52, 46, 73, 16, 69, 85, 19, 48, 74, 9, 84, 6, 26, 42, 22, 14, 72, 104, 27, 98, 7, 101, 95, 93, 10, 41, 44, 100, 20, 63, 76, 87, 58, 15, 68, 60, 96, 4, 56, 55, 28, 57, 103, 65, 53, 12, 89, 5, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 1.37", "10 -0.09", "11 0.26", "12 0.11", "13 0.4", "14 -0.01", "15 -0.14", "16 0.31", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.06", "32 -0.15", "33 -0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.05", "52 0.15", "53 0.15", "6 -0.49", "7 -0.57", "8 -0.57", "9 -0.06" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "3 5 8 12 cation", "5 5 9 10 11 12 rings", "6 14 18 19 27 28 32 rings", "6 15 20 21 29 30 33 rings", "6 16 17 22 23 25 26 rings", "6 7 8 11 12 16 17 rings" } } }, count { heavy-atom 33, 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 4 } } }