PC-Compounds ::= { { id { id cid 11374217 }, 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, 54, 55, 56, 57 }, element { f, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 9, 15, 15, 16, 8, 11, 15, 10, 12, 16, 16, 27, 45, 9, 10, 34, 13, 14, 35, 36, 12, 37, 38, 39, 40, 17, 19, 18, 20, 21, 41, 22, 42, 23, 43, 24, 44, 25, 46, 26, 47, 25, 48, 26, 49, 50, 51, 28, 52, 53, 29, 30, 31, 54, 32, 55, 33, 56, 33, 57 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 34, parity any, type tetrahedral } }, 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, 54, 55, 56, 57 }, conformers { { x { { -67537, 10, -4 }, { 28627, 10, -4 }, { 28489, 10, -4 }, { -26538, 10, -4 }, { 14071, 10, -4 }, { -508, 10, -3 }, { -22496, 10, -4 }, { 10164, 10, -4 }, { 22627, 10, -4 }, { 5073, 10, -4 }, { 545, 10, -3 }, { 57, 10, -4 }, { 19503, 10, -4 }, { 32714, 10, -4 }, { 24089, 10, -4 }, { -1857, 10, -3 }, { 8964, 10, -4 }, { 29624, 10, -4 }, { 27183, 10, -4 }, { 44975, 10, -4 }, { 6122, 10, -4 }, { 38769, 10, -4 }, { 24338, 10, -4 }, { 5412, 10, -3 }, { 13807, 10, -4 }, { 51017, 10, -4 }, { -3609, 10, -3 }, { -4449, 10, -3 }, { -51431, 10, -4 }, { -45238, 10, -4 }, { -59234, 10, -4 }, { -53041, 10, -4 }, { -60039, 10, -4 }, { 1803, 10, -4 }, { 1424, 10, -4 }, { 13007, 10, -4 }, { -2808, 10, -4 }, { 10943, 10, -4 }, { -7658, 10, -4 }, { 8081, 10, -4 }, { 2774, 10, -4 }, { 20218, 10, -4 }, { 35564, 10, -4 }, { 47828, 10, -4 }, { -16147, 10, -4 }, { -2081, 10, -4 }, { 3636, 10, -3 }, { 30347, 10, -4 }, { 63664, 10, -4 }, { 11599, 10, -4 }, { 58141, 10, -4 }, { -35652, 10, -4 }, { -40536, 10, -4 }, { -50946, 10, -4 }, { -39811, 10, -4 }, { -64695, 10, -4 }, { -53665, 10, -4 } }, y { { -21022, 10, -4 }, { -2458, 10, -4 }, { 12824, 10, -4 }, { 3165, 10, -3 }, { 14345, 10, -4 }, { 22945, 10, -4 }, { 13684, 10, -4 }, { 5372, 10, -4 }, { -3753, 10, -4 }, { 13227, 10, -4 }, { 25444, 10, -4 }, { 3268, 10, -3 }, { -18692, 10, -4 }, { 975, 10, -4 }, { 884, 10, -3 }, { 23349, 10, -4 }, { -22821, 10, -4 }, { -13, 10, -3 }, { -28217, 10, -4 }, { 6371, 10, -4 }, { -36401, 10, -4 }, { 4154, 10, -4 }, { -41797, 10, -4 }, { 10653, 10, -4 }, { -45888, 10, -4 }, { 9545, 10, -4 }, { 12749, 10, -4 }, { 3728, 10, -4 }, { 9025, 10, -4 }, { -983, 10, -3 }, { 642, 10, -4 }, { -18213, 10, -4 }, { -12978, 10, -4 }, { -393, 10, -4 }, { 6553, 10, -4 }, { 19336, 10, -4 }, { 21154, 10, -4 }, { 32251, 10, -4 }, { 3986, 10, -3 }, { 38274, 10, -4 }, { -1571, 10, -3 }, { -4308, 10, -4 }, { -25388, 10, -4 }, { 739, 10, -3 }, { 6538, 10, -4 }, { -39589, 10, -4 }, { 3283, 10, -4 }, { -49191, 10, -4 }, { 14843, 10, -4 }, { -56462, 10, -4 }, { 12876, 10, -4 }, { 8956, 10, -4 }, { 22757, 10, -4 }, { 19616, 10, -4 }, { -14019, 10, -4 }, { 4717, 10, -4 }, { -28818, 10, -4 } }, z { { -12845, 10, -4 }, { -18047, 10, -4 }, { -35079, 10, -4 }, { 726, 10, -4 }, { -16809, 10, -4 }, { 1421, 10, -4 }, { 14408, 10, -4 }, { -6192, 10, -4 }, { -4674, 10, -4 }, { 5907, 10, -4 }, { -20621, 10, -4 }, { -8306, 10, -4 }, { -3088, 10, -4 }, { 5935, 10, -4 }, { -24391, 10, -4 }, { 5228, 10, -4 }, { 5096, 10, -4 }, { 19502, 10, -4 }, { -9828, 10, -4 }, { 2014, 10, -4 }, { 6536, 10, -4 }, { 29124, 10, -4 }, { -8388, 10, -4 }, { 11637, 10, -4 }, { -206, 10, -4 }, { 25191, 10, -4 }, { 19238, 10, -4 }, { 10666, 10, -4 }, { -146, 10, -4 }, { 13632, 10, -4 }, { -8109, 10, -4 }, { 5669, 10, -4 }, { -5203, 10, -4 }, { -10423, 10, -4 }, { 13657, 10, -4 }, { 10361, 10, -4 }, { -26421, 10, -4 }, { -27203, 10, -4 }, { -11243, 10, -4 }, { -335, 10, -3 }, { 10455, 10, -4 }, { 22926, 10, -4 }, { -16134, 10, -4 }, { -8406, 10, -4 }, { 17661, 10, -4 }, { 12901, 10, -4 }, { 39678, 10, -4 }, { -13603, 10, -4 }, { 8582, 10, -4 }, { 922, 10, -4 }, { 32683, 10, -4 }, { 29513, 10, -4 }, { 19783, 10, -4 }, { -2496, 10, -4 }, { 22061, 10, -4 }, { -16564, 10, -4 }, { 7927, 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 "00AD8E8900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927857, 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 { 40683, 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 { "10928967 22 18128557985034515487", "11093857 51 18191612837793523654", "11443803 9 18042420187299956884", "11578080 2 18054224332706870680", "11607047 403 18411978079513966386", "11720765 8 14924206232232618220", "12160290 23 15881023498485588780", "12553582 1 18190484743216135289", "12596602 18 17346598586719121491", "12969540 37 17978230461445429386", "12977781 61 17464505652099698542", "13583140 156 17915448403049203768", "13782708 43 17987810605258391062", "14400156 147 17764897709234721598", "1454969 45 18336828688542907364", "14863182 85 18409456873096148198", "14950920 106 17487901099138307593", "15183329 4 14129325278984438497", "16114785 44 16409534484998871290", "17349148 13 18186525401475157849", "17809404 112 18263914459014071165", "17909252 39 18199198286476660819", "19315092 285 17916861305703315091", "20028762 73 18271521008781947623", "20764821 26 17978802529920420931", "20775530 9 17904215736509392611", "21304303 172 17694766816488045138", "21315764 371 18130793360491788867", "23559900 14 17901396588790882644", "23572383 38 18335133164419178995", "25222932 49 17846203484667173247", "3052486 1 18265904729436659450", "339767 52 18335135410586750617", "354706 35 17751929270695816711", "463206 1 18337966614595127275", "469060 322 18195497437669155285", "59444896 2 17535751029800380228", "613672 6 18259990362286505561", "6442390 28 18343580750983759010", "6703917 75 18272657887664546288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6393, 10, -1 }, { 1273, 10, -2 }, { 457, 10, -2 }, { 249, 10, -2 }, { 1984, 10, -2 }, { 467, 10, -2 }, { -47, 10, -2 }, { 202, 10, -2 }, { 33, 10, -1 }, { -114, 10, -2 }, { -119, 10, -2 }, { -296, 10, -2 }, { -137, 10, -2 }, { 9, 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 { 1402802, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3448, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 34, 23, 36, 57, 37, 13, 45, 54, 46, 38, 35, 42, 56, 40, 43, 9, 44, 60, 47, 25, 6, 31, 41, 20, 19, 50, 18, 26, 16, 39, 10, 24, 15, 48, 55, 59, 14, 49, 52, 32, 51, 1, 58, 33, 17, 8, 4, 21, 53, 28, 22, 29, 12, 27, 30, 11, 3, 5 } } } } }, 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 -0.19", "10 0.3", "11 0.3", "12 0.3", "13 -0.14", "14 -0.14", "15 0.78", "16 0.69", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.44", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "7 -0.73", "8 0.3", "9 0.57" } }, { 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 { 72, 10, -1 } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 2 5 8 9 15 rings", "6 13 17 19 21 23 25 rings", "6 14 18 20 22 24 26 rings", "6 28 29 30 31 32 33 rings", "6 5 6 8 10 11 12 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }