PC-Compounds ::= { { id { id cid 3213217 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 10, 11, 15, 25, 24, 26, 7, 9, 11, 10, 14, 11, 20, 8, 27, 28, 10, 12, 15, 29, 30, 13, 31, 14, 17, 16, 21, 18, 22, 19, 32, 19, 33, 34, 24, 35, 36, 23, 37, 38, 39, 40, 25, 43, 41, 42, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -5, 10, -4 }, { 38621, 10, -4 }, { 45646, 10, -4 }, { 10731, 10, -4 }, { -26289, 10, -4 }, { 22737, 10, -4 }, { 23, 10, -3 }, { -13112, 10, -4 }, { 20763, 10, -4 }, { -14382, 10, -4 }, { 12564, 10, -4 }, { -24836, 10, -4 }, { -37273, 10, -4 }, { -3754, 10, -3 }, { 31687, 10, -4 }, { -49885, 10, -4 }, { -49216, 10, -4 }, { -61763, 10, -4 }, { -61432, 10, -4 }, { 21737, 10, -4 }, { 35924, 10, -4 }, { -50744, 10, -4 }, { 46563, 10, -4 }, { 34034, 10, -4 }, { 47812, 10, -4 }, { 57426, 10, -4 }, { -545, 10, -4 }, { 2909, 10, -4 }, { 15898, 10, -4 }, { 25392, 10, -4 }, { -24283, 10, -4 }, { -49062, 10, -4 }, { -71345, 10, -4 }, { -70635, 10, -4 }, { 21811, 10, -4 }, { 13302, 10, -4 }, { 32025, 10, -4 }, { -45049, 10, -4 }, { -46806, 10, -4 }, { -61068, 10, -4 }, { 3478, 10, -3 }, { 3332, 10, -3 }, { 5257, 10, -3 }, { 54386, 10, -4 }, { 57049, 10, -4 }, { 66001, 10, -4 }, { 58709, 10, -4 } }, y { { 14484, 10, -4 }, { -12314, 10, -4 }, { 28674, 10, -4 }, { -7619, 10, -4 }, { 1113, 10, -3 }, { 13276, 10, -4 }, { -15758, 10, -4 }, { -8897, 10, -4 }, { -15002, 10, -4 }, { 4645, 10, -4 }, { 5871, 10, -4 }, { -16041, 10, -4 }, { -9597, 10, -4 }, { 4196, 10, -4 }, { -21069, 10, -4 }, { 10629, 10, -4 }, { -16559, 10, -4 }, { 3729, 10, -4 }, { -989, 10, -3 }, { 27032, 10, -4 }, { -33814, 10, -4 }, { 25296, 10, -4 }, { -33074, 10, -4 }, { 34692, 10, -4 }, { -19785, 10, -4 }, { 35765, 10, -4 }, { -25447, 10, -4 }, { -17842, 10, -4 }, { -2291, 10, -3 }, { -8407, 10, -4 }, { -26728, 10, -4 }, { -27224, 10, -4 }, { 8855, 10, -4 }, { -15301, 10, -4 }, { 27701, 10, -4 }, { 32461, 10, -4 }, { -42646, 10, -4 }, { 30986, 10, -4 }, { 27443, 10, -4 }, { 28947, 10, -4 }, { 34522, 10, -4 }, { 45114, 10, -4 }, { -41207, 10, -4 }, { -14311, 10, -4 }, { 46013, 10, -4 }, { 30685, 10, -4 }, { 35828, 10, -4 } }, z { { -7485, 10, -4 }, { -3568, 10, -4 }, { -884, 10, -4 }, { 4631, 10, -4 }, { -4106, 10, -4 }, { 4755, 10, -4 }, { -1588, 10, -4 }, { -1181, 10, -4 }, { 12284, 10, -4 }, { -3884, 10, -4 }, { 1614, 10, -4 }, { 128, 10, -3 }, { 1185, 10, -4 }, { -1586, 10, -4 }, { 3895, 10, -4 }, { -1703, 10, -4 }, { 3727, 10, -4 }, { 834, 10, -4 }, { 3553, 10, -4 }, { 171, 10, -4 }, { 2397, 10, -4 }, { -4598, 10, -4 }, { -6906, 10, -4 }, { 4691, 10, -4 }, { -1023, 10, -3 }, { 2703, 10, -4 }, { 3493, 10, -4 }, { -12021, 10, -4 }, { 18138, 10, -4 }, { 19737, 10, -4 }, { 3273, 10, -4 }, { 5863, 10, -4 }, { 715, 10, -4 }, { 5526, 10, -4 }, { -10796, 10, -4 }, { 4637, 10, -4 }, { 7246, 10, -4 }, { 2828, 10, -4 }, { -14588, 10, -4 }, { -4296, 10, -4 }, { 15631, 10, -4 }, { 1364, 10, -4 }, { -10714, 10, -4 }, { -16827, 10, -4 }, { -1114, 10, -4 }, { -179, 10, -3 }, { 1357, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003107A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 77579, 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 { 40648, 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 { "10050765 1 18410291424312892627", "10369192 42 18118399781710232404", "10411042 1 18195246603859805610", "1100329 8 17980767038828617728", "12107183 9 18054235332465846801", "12166972 35 18131067096174880571", "12236239 1 17387141883623675231", "12403259 415 18041272189443146621", "12516196 113 18340486643363951806", "12788726 201 17756711832475459154", "13140716 1 18336549322737601793", "13533116 47 18343863338082757441", "13540713 4 18115013143988220309", "13757389 114 17255695608226397924", "13955234 65 18341893038952328864", "14341114 176 18411984633354160547", "14739800 52 17489017266370033881", "15196674 1 18409166615301395401", "15475509 8 17769952181060241910", "15664445 248 18200043828799650278", "15927050 60 18197779014945011574", "17492 89 18410012182756872243", "17844677 252 18412268303006327411", "1813 80 17987526901141061966", "20642791 35 18410294696946096950", "21033648 29 17344039911249765259", "21065198 57 18410009927713912355", "21267235 1 18335147454181742899", "21279426 13 18336826369186292677", "21709351 56 18341323384971754839", "22182313 1 17823117017296283853", "22950370 63 18264492780107266446", "23559900 14 18339635651449358339", "24771750 20 18191038978944482204", "249999 5 18412822521549828896", "3004659 81 17970072141281877422", "335352 9 18264769858002284893", "3411729 13 18335979869955807080", "3421961 26 18411417293785712064", "350125 39 18336268938413552525", "38695281 34 18198907096969014286", "4073 2 18188495790979111627", "4093350 32 17418096512221887228", "5104073 3 18333735719710926729", "5385378 56 18340770441954763384", "59755656 215 18338803420037400980", "6669772 16 18341053038255054780", "6823239 73 18337383847087589466", "7495541 125 18335986376267115294", "9709674 26 18261957453034380491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 1453, 10, -2 }, { 447, 10, -2 }, { 83, 10, -2 }, { 879, 10, -2 }, { 197, 10, -2 }, { 0, 10, 0 }, { 143, 10, -2 }, { 26, 10, -2 }, { -929, 10, -2 }, { -8, 10, -2 }, { -39, 10, -2 }, { -16, 10, -2 }, { 152, 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 { 1100532, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2853, 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, 17, 47, 55, 26, 41, 56, 11, 48, 2, 25, 43, 20, 6, 22, 36, 46, 53, 9, 28, 30, 62, 10, 51, 57, 31, 4, 8, 27, 18, 38, 61, 37, 58, 52, 19, 40, 45, 23, 50, 44, 42, 29, 60, 12, 21, 5, 13, 24, 34, 54, 59, 49, 16, 14, 32, 15, 39, 7, 35, 3, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.24", "10 0.41", "11 0.64", "12 -0.15", "14 0.31", "15 -0.04", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.25", "21 -0.15", "22 0.14", "23 -0.15", "24 0.28", "25 -0.01", "26 0.28", "3 -0.56", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "4 -0.79", "43 0.15", "44 0.15", "5 -0.62", "6 -0.7", "7 0.51", "8 -0.14", "9 0.55" } }, { 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 { 56, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "3 4 6 11 cation", "5 2 15 21 23 25 rings", "6 1 4 7 8 10 11 rings", "6 13 14 16 17 18 19 rings", "6 5 8 10 12 13 14 rings" } } }, count { heavy-atom 26, 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 1 } } }