PC-Compounds ::= { { id { id cid 59094909 }, 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, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 27, 27, 29, 29 }, aid2 { 9, 11, 28, 52, 28, 30, 53, 30, 8, 9, 10, 12, 13, 27, 11, 14, 15, 18, 31, 32, 17, 22, 28, 33, 20, 21, 25, 34, 19, 35, 19, 23, 24, 26, 36, 37, 38, 39, 40, 23, 41, 24, 42, 43, 44, 45, 46, 47, 26, 48, 49, 29, 50, 30, 51 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 22, bottom 28, below 33, parity any, type tetrahedral }, planar { left 15, ltop 9, lbottom 35, right 19, rtop 16, rbottom 40, parity any, type planar }, planar { left 27, ltop 7, lbottom 50, right 29, rtop 30, rbottom 51, parity same, type planar } }, 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 { { -41777, 10, -4 }, { 71624, 10, -4 }, { 55881, 10, -4 }, { 28356, 10, -4 }, { 33722, 10, -4 }, { -43931, 10, -4 }, { 45084, 10, -4 }, { -56896, 10, -4 }, { -34756, 10, -4 }, { -40622, 10, -4 }, { -57725, 10, -4 }, { 5325, 10, -3 }, { 31151, 10, -4 }, { -68453, 10, -4 }, { -2087, 10, -3 }, { 3591, 10, -4 }, { -70114, 10, -4 }, { -43235, 10, -4 }, { -10968, 10, -4 }, { 22466, 10, -4 }, { 26057, 10, -4 }, { 63393, 10, -4 }, { 8686, 10, -4 }, { 12277, 10, -4 }, { -80832, 10, -4 }, { -81635, 10, -4 }, { 51447, 10, -4 }, { 60287, 10, -4 }, { 48271, 10, -4 }, { 36272, 10, -4 }, { -46625, 10, -4 }, { -30276, 10, -4 }, { 47001, 10, -4 }, { -68175, 10, -4 }, { -17693, 10, -4 }, { -70823, 10, -4 }, { -53679, 10, -4 }, { -40733, 10, -4 }, { -37083, 10, -4 }, { -13859, 10, -4 }, { 26286, 10, -4 }, { 32661, 10, -4 }, { 71348, 10, -4 }, { 68237, 10, -4 }, { 58595, 10, -4 }, { 2292, 10, -4 }, { 8483, 10, -4 }, { -89937, 10, -4 }, { -91371, 10, -4 }, { 60884, 10, -4 }, { 54498, 10, -4 }, { 75781, 10, -4 }, { 20184, 10, -4 } }, y { { 964, 10, -4 }, { 2557, 10, -3 }, { 18212, 10, -4 }, { -34211, 10, -4 }, { -26179, 10, -4 }, { 1796, 10, -4 }, { 1217, 10, -4 }, { 244, 10, -3 }, { 986, 10, -4 }, { 1994, 10, -4 }, { 2099, 10, -4 }, { 12724, 10, -4 }, { 2141, 10, -4 }, { 335, 10, -3 }, { 213, 10, -4 }, { 3966, 10, -4 }, { 2652, 10, -4 }, { -11449, 10, -4 }, { 493, 10, -3 }, { 825, 10, -4 }, { 437, 10, -3 }, { 8464, 10, -4 }, { 1738, 10, -4 }, { 5284, 10, -4 }, { 3905, 10, -4 }, { 3561, 10, -4 }, { -9863, 10, -4 }, { 18827, 10, -4 }, { -22838, 10, -4 }, { -27686, 10, -4 }, { 9746, 10, -4 }, { 5086, 10, -4 }, { 20718, 10, -4 }, { 3704, 10, -4 }, { -494, 10, -3 }, { 2389, 10, -4 }, { -14554, 10, -4 }, { -10971, 10, -4 }, { -19252, 10, -4 }, { 9954, 10, -4 }, { -817, 10, -4 }, { 533, 10, -3 }, { 2172, 10, -4 }, { 1718, 10, -3 }, { 2853, 10, -4 }, { 853, 10, -4 }, { 6989, 10, -4 }, { 4628, 10, -4 }, { 4008, 10, -4 }, { -7447, 10, -4 }, { -30319, 10, -4 }, { 29614, 10, -4 }, { -37623, 10, -4 } }, z { { 17214, 10, -4 }, { -4528, 10, -4 }, { -19077, 10, -4 }, { -61, 10, -2 }, { 14558, 10, -4 }, { -776, 10, -3 }, { 33, 10, -4 }, { -3181, 10, -4 }, { 1627, 10, -4 }, { -21855, 10, -4 }, { 10684, 10, -4 }, { 4249, 10, -4 }, { 2012, 10, -4 }, { -11069, 10, -4 }, { -426, 10, -4 }, { 5926, 10, -4 }, { 17222, 10, -4 }, { -28473, 10, -4 }, { 7994, 10, -4 }, { -8825, 10, -4 }, { 14804, 10, -4 }, { 14729, 10, -4 }, { -6867, 10, -4 }, { 16761, 10, -4 }, { -4589, 10, -4 }, { 933, 10, -3 }, { -5095, 10, -4 }, { -7653, 10, -4 }, { -4376, 10, -4 }, { 2732, 10, -4 }, { -26782, 10, -4 }, { -23628, 10, -4 }, { 8446, 10, -4 }, { -21908, 10, -4 }, { -9444, 10, -4 }, { 28048, 10, -4 }, { -27598, 10, -4 }, { -39116, 10, -4 }, { -23873, 10, -4 }, { 17207, 10, -4 }, { -18869, 10, -4 }, { 23382, 10, -4 }, { 10571, 10, -4 }, { 1928, 10, -3 }, { 22826, 10, -4 }, { -156, 10, -2 }, { 26807, 10, -4 }, { -10481, 10, -4 }, { 14145, 10, -4 }, { -9916, 10, -4 }, { -9167, 10, -4 }, { -12439, 10, -4 }, { -1879, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385B77D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 99898, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50931, 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 { "10 15 16950282944206581624", "10299344 5 17703792513797236017", "11181472 205 18057615274433739537", "11315181 36 13470408903272146043", "11719270 70 14562526280121735376", "11796584 16 16630239298600767279", "12236239 1 17632577137239637483", "12516196 113 17676207970422304845", "13150687 139 18271258196735480830", "13533116 47 18201156559645491322", "13835254 42 18335702676740620756", "14118638 360 18342743974931971433", "14251764 18 17489587862098087321", "14840074 17 18201718444842240031", "15183329 4 16988844969451458481", "15276724 80 18343022173186641385", "15352257 5 18335143086021005859", "15419008 47 17312817199746803733", "15537594 2 18060697295166268375", "1577012 14 17561365063649227849", "18608769 82 16081087117398457673", "20157964 124 18334297565588661860", "220451 1 17989202655439915655", "22061861 79 18187645752442515651", "23081809 10 17988647359302962401", "23516275 137 17559420022478851055", "23522609 53 17702407137573325649", "24771750 20 17462868788307899493", "3004659 81 16487254387436036441", "3044373 193 17167584895388150596", "335352 9 16415478260539453121", "34797466 226 17822014211312475204", "4073 2 17773865579272446507", "4093350 32 18259987076077439204", "4340502 62 18410852171022256202", "5109719 28 16733280030856363180", "70251023 43 18127422146900228482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5878, 10, -1 }, { 2373, 10, -2 }, { 213, 10, -2 }, { 193, 10, -2 }, { 1958, 10, -2 }, { 182, 10, -2 }, { -51, 10, -2 }, { -614, 10, -2 }, { -265, 10, -2 }, { -456, 10, -2 }, { 22, 10, -2 }, { 27, 10, -2 }, { 2, 10, -1 }, { -353, 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 { 1250143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3282, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 6, 19, 12, 15, 16, 7, 28, 9, 21, 18, 25, 20, 27, 11, 13, 8, 22, 10, 17, 2, 23, 3, 5, 24, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.51", "11 0.04", "12 0.43", "13 0.1", "14 -0.15", "15 -0.11", "16 0.03", "17 -0.15", "19 -0.18", "2 -0.65", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.05", "28 0.66", "29 -0.14", "3 -0.57", "30 0.71", "34 0.15", "35 0.15", "36 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.5", "53 0.5", "6 -0.18", "7 -0.57", "8 0.33", "9 0.33" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "3 2 3 28 anion", "3 4 5 30 anion", "5 1 6 8 9 11 rings", "6 13 16 20 21 23 24 rings", "6 8 11 14 17 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }